Biomass data - wheat.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from cobra import io\n",
    "from cobra.core import Metabolite\n",
    "from cobra import flux_analysis\n",
    "import pandas as pd\n",
    "from Functions import *\n",
    "from IPython import display\n",
    "import logging\n",
    "logging.basicConfig()\n",
    "logger = logging.getLogger('logger')\n",
    "\n",
    "#import sbml file\n",
    "fname = \"./../plantcoremetabolism-model/PlantCoreMetabolism_v2_1_0.xml\"\n",
    "model = io.sbml.read_sbml_model(fname)\n",
    "display.clear_output()\n",
    "\n",
    "#change Biomass_tx to Protein_biomass\n",
    "rxn = model.reactions.get_by_id(\"Biomass_tx\")\n",
    "rxn.id = \"Protein_biomass_tx\"\n",
    "for met in [\"K_b\",\"Ca_b\",\"Mg_b\"]:\n",
    "    met  = model.metabolites.get_by_id(met)\n",
    "    coeff = rxn.metabolites.get(met)\n",
    "    rxn.add_metabolites({met:-1*coeff})\n",
    "met = Metabolite(\"Protein_b\",name=\"Protein_biomass\")\n",
    "formula_dict = rxn.check_mass_balance()\n",
    "met.formula = \"\".join([atom+str(formula_dict[atom]*-1) for atom in formula_dict.keys() if atom != \"charge\"])\n",
    "met.charge = formula_dict[\"charge\"]*-1\n",
    "rxn.add_metabolites({met:1})\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "\n",
       "        <table>\n",
       "            <tr>\n",
       "                <td><strong>Name</strong></td>\n",
       "                <td>PlantCoreMetabolism_v2_0_0</td>\n",
       "            </tr><tr>\n",
       "                <td><strong>Memory address</strong></td>\n",
       "                <td>0x018aaadd73a0</td>\n",
       "            </tr><tr>\n",
       "                <td><strong>Number of metabolites</strong></td>\n",
       "                <td>886</td>\n",
       "            </tr><tr>\n",
       "                <td><strong>Number of reactions</strong></td>\n",
       "                <td>934</td>\n",
       "            </tr><tr>\n",
       "                <td><strong>Number of groups</strong></td>\n",
       "                <td>208</td>\n",
       "            </tr><tr>\n",
       "                <td><strong>Objective expression</strong></td>\n",
       "                <td>1.0*AraCore_Biomass_tx - 1.0*AraCore_Biomass_tx_reverse_514c3</td>\n",
       "            </tr><tr>\n",
       "                <td><strong>Compartments</strong></td>\n",
       "                <td>Mitochondrion, Cytoplasm, Biomass, Plastid, Vacuole, Peroxisome, Endoplasmic reticulum, Mitochondrion innermembrane interacting with cristal space, Mitochondrion innermembrane interacting with inter membrane space, Extracellular, Thylakoid, Mitochondrial intermembrane space</td>\n",
       "            </tr>\n",
       "          </table>"
      ],
      "text/plain": [
       "<Model PlantCoreMetabolism_v2_0_0 at 0x18aaadd73a0>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#remove charged state of PGPs since they are minor (0.03)\n",
    "removeSpecificMetChargedState(model,[\"aL_1_PHOSPHATIDYL_GLYCEROL_P_p\",\"aL_1_PHOSPHATIDYL_GLYCEROL_P_m\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>type</th>\n",
       "      <th>leaf</th>\n",
       "      <th>stem</th>\n",
       "      <th>root</th>\n",
       "      <th>seed</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>sSUCROSE_b</th>\n",
       "      <td></td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>GLC_c</th>\n",
       "      <td></td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>FRU_c</th>\n",
       "      <td></td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Starch_b</th>\n",
       "      <td></td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Cellulose_b</th>\n",
       "      <td></td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pALA_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pLEU_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pPRO_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pCYS_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pTRP_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "      <td>0.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>80 rows × 5 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                type  leaf  stem  root  seed\n",
       "                                            \n",
       "sSUCROSE_b             0.0   0.0   0.0   0.0\n",
       "GLC_c                  0.0   0.0   0.0   0.0\n",
       "FRU_c                  0.0   0.0   0.0   0.0\n",
       "Starch_b               0.0   0.0   0.0   0.0\n",
       "Cellulose_b            0.0   0.0   0.0   0.0\n",
       "...              ...   ...   ...   ...   ...\n",
       "pALA_b       protein   0.0   0.0   0.0   0.0\n",
       "pLEU_b       protein   0.0   0.0   0.0   0.0\n",
       "pPRO_b       protein   0.0   0.0   0.0   0.0\n",
       "pCYS_b       protein   0.0   0.0   0.0   0.0\n",
       "pTRP_b       protein   0.0   0.0   0.0   0.0\n",
       "\n",
       "[80 rows x 5 columns]"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "\n",
    "\n",
    "biomass = createEmptyBiomassDataFrame()\n",
    "biomass"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Leaf"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Data extracted from Allwood et al 2015 Figure 1, was used to identify age of mature photosynthetic cells\n",
    "\n",
    "<img src=\"references/Screenshot_20190710_102223.png\">\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Given that the mesophyll-cell-number-per-gram-FW stabilizes 40+ mm away from leaf base, cells are fully expanded in this region of the leaf"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "df_age_dist = pd.DataFrame(data={\"1- distance from leaf base (mm)\":[4.90932322908728,9.81901468871633,\n",
    "                                                                 19.8310558274325,24.8076179534483,\n",
    "                                                                 29.9084947103683,34.8212793065482,\n",
    "                                                                 39.6748524316104,44.7119516586945,\n",
    "                                                                 49.8770478221005,54.6650759107262,\n",
    "                                                                 59.7643324532624,64.8049666935475,\n",
    "                                                                 69.7206971340617,74.6925459091428,\n",
    "                                                                 79.6084236418737,84.6469957911249,],\n",
    "                                \"2- cell age (h)\":[6.79783038564788,14.7759133038013,27.0455022480475,\n",
    "                                                32.0926173458679,37.3297394032456,43.3220286557008,\n",
    "                                                47.3280823658076,53.51037857782,57.5186416711775,\n",
    "                                                63.6046087734609,69.8819084652519,73.7947262021807,\n",
    "                                                77.8957833920661,85.9688697899981,89.9753653767551,\n",
    "                                                95.2120455574826]})\n",
    "def cellAgefromDistancefromLeafBase(x,m,c):\n",
    "    y = (m*x)+c\n",
    "    return y\n",
    "\n",
    "from scipy.optimize import curve_fit\n",
    "popt_cellAge, pcov_cellAge = curve_fit(cellAgefromDistancefromLeafBase, \\\n",
    "                                       df_age_dist[\"1- distance from leaf base (mm)\"], \\\n",
    "                                       df_age_dist[\"2- cell age (h)\"],method=\"lm\")\n",
    "\n",
    "xlist = list()\n",
    "ylist = list()\n",
    "for i in range(5,95,10):\n",
    "    i=float(i)\n",
    "    xlist.append(i)\n",
    "    ylist.append(cellAgefromDistancefromLeafBase(i,*popt_cellAge))\n",
    "\n",
    "import matplotlib.pyplot as py\n",
    "py.plot(df_age_dist[\"1- distance from leaf base (mm)\"],df_age_dist[\"2- cell age (h)\"],\"o\",label=\"data\")\n",
    "py.plot(xlist,ylist,\"-\",label=\"fitting\")\n",
    "py.xlabel(\"distance from leaf base (mm)\")\n",
    "py.ylabel(\"cell age (h)\")\n",
    "py.legend()\n",
    "py.show()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Extracting data from Allwood et al 2015 Figure 3\n",
    "\n",
    "<img src=\"references/Screenshot_20190710_111129.png\">"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>1- cell age (h)</th>\n",
       "      <th>2- soluble CHO (mg/gFW)</th>\n",
       "      <th>3- insoluble CHO (mg/gFW)</th>\n",
       "      <th>4- protein concentration (mg/gFW)</th>\n",
       "      <th>5- amino acid (umol/gFW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>10.769231</td>\n",
       "      <td>11.000000</td>\n",
       "      <td>3.851525</td>\n",
       "      <td>78.245614</td>\n",
       "      <td>62.816901</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>21.775148</td>\n",
       "      <td>9.789474</td>\n",
       "      <td>5.618280</td>\n",
       "      <td>34.736842</td>\n",
       "      <td>27.887324</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>31.834320</td>\n",
       "      <td>5.526316</td>\n",
       "      <td>6.504763</td>\n",
       "      <td>38.947368</td>\n",
       "      <td>23.661972</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>41.834320</td>\n",
       "      <td>3.473684</td>\n",
       "      <td>5.377229</td>\n",
       "      <td>45.614035</td>\n",
       "      <td>22.535211</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>51.834320</td>\n",
       "      <td>3.105263</td>\n",
       "      <td>4.760166</td>\n",
       "      <td>49.122807</td>\n",
       "      <td>21.126761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>61.775148</td>\n",
       "      <td>3.000000</td>\n",
       "      <td>4.029628</td>\n",
       "      <td>57.543860</td>\n",
       "      <td>23.661972</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>71.834320</td>\n",
       "      <td>4.315789</td>\n",
       "      <td>3.526040</td>\n",
       "      <td>59.649123</td>\n",
       "      <td>28.450704</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>81.834320</td>\n",
       "      <td>5.947368</td>\n",
       "      <td>3.646733</td>\n",
       "      <td>60.350877</td>\n",
       "      <td>30.985915</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>91.893491</td>\n",
       "      <td>6.789474</td>\n",
       "      <td>3.625414</td>\n",
       "      <td>70.526316</td>\n",
       "      <td>40.845070</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   1- cell age (h)  2- soluble CHO (mg/gFW)  3- insoluble CHO (mg/gFW)  \\\n",
       "0        10.769231                11.000000                   3.851525   \n",
       "1        21.775148                 9.789474                   5.618280   \n",
       "2        31.834320                 5.526316                   6.504763   \n",
       "3        41.834320                 3.473684                   5.377229   \n",
       "4        51.834320                 3.105263                   4.760166   \n",
       "5        61.775148                 3.000000                   4.029628   \n",
       "6        71.834320                 4.315789                   3.526040   \n",
       "7        81.834320                 5.947368                   3.646733   \n",
       "8        91.893491                 6.789474                   3.625414   \n",
       "\n",
       "   4- protein concentration (mg/gFW)  5- amino acid (umol/gFW)  \n",
       "0                          78.245614                 62.816901  \n",
       "1                          34.736842                 27.887324  \n",
       "2                          38.947368                 23.661972  \n",
       "3                          45.614035                 22.535211  \n",
       "4                          49.122807                 21.126761  \n",
       "5                          57.543860                 23.661972  \n",
       "6                          59.649123                 28.450704  \n",
       "7                          60.350877                 30.985915  \n",
       "8                          70.526316                 40.845070  "
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_content_1 = pd.DataFrame(data={\"1- cell age (h)\":[10.7692307692308,21.7751479289941,31.8343195266272,\n",
    "                                                     41.8343195266272,51.8343195266272,61.7751479289941,\n",
    "                                                     71.8343195266272,81.8343195266272,91.8934911242603],\n",
    "                                \"2- soluble CHO (mg/gFW)\":[11,9.78947368421052,5.52631578947369,3.47368421052631,\n",
    "                                                        3.10526315789473,2.99999999999999,4.31578947368421,\n",
    "                                                        5.94736842105263,6.78947368421052],\n",
    "                                 \"3- insoluble CHO (mg/gFW)\":[3.8515254521801,5.61828024675814,6.5047631037811,\n",
    "                                                           5.37722942632925,4.76016618406144,4.02962776448865,\n",
    "                                                           3.52603969952579,3.64673297242856,3.6254144110118],\n",
    "                                 \"4- protein concentration (mg/gFW)\":[78.2456140350878,34.7368421052633,\n",
    "                                                                   38.9473684210529,45.6140350877195,\n",
    "                                                                   49.1228070175441,57.5438596491231,\n",
    "                                                                   59.6491228070178,60.3508771929828,\n",
    "                                                                   70.526315789474],\n",
    "                                 \"5- amino acid (umol/gFW)\":[62.8169014084507,27.8873239436621,23.6619718309861,\n",
    "                                                          22.5352112676059,21.1267605633804,23.6619718309861,\n",
    "                                                          28.4507042253523,30.985915492958,40.8450704225355]})\n",
    "df_content_1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "FW/DW ratio was estimated from Hu et al 2006\n",
    "\n",
    "<img src=\"references/Screenshot_20190711_085710.png\" height=50% width=50%>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "   Blade FW(g)  Blade DW(g)     FW/DW\n",
      "0     0.260952     0.046863  5.568354\n",
      "1     0.287619     0.054096  5.316832\n",
      "Average FW/DW = 5.442593141068806\n"
     ]
    }
   ],
   "source": [
    "df_FW_DW = pd.DataFrame(data={\"Blade FW(g)\":[0.2609523809523799,0.28761904761904644],\n",
    "                              \"Blade DW(g)\":[0.046863468634686364,0.05409594095940953]})\n",
    "df_FW_DW[\"FW/DW\"]=df_FW_DW[\"Blade FW(g)\"]/df_FW_DW[\"Blade DW(g)\"]\n",
    "print(df_FW_DW)\n",
    "print(\"Average FW/DW = \"+str(sum(df_FW_DW[\"FW/DW\"])/len(df_FW_DW[\"FW/DW\"])))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>1- cell age (h)</th>\n",
       "      <th>2- soluble CHO (mg/gDW)</th>\n",
       "      <th>3- insoluble CHO (mg/gDW)</th>\n",
       "      <th>4- protein concentration (mg/gDW)</th>\n",
       "      <th>5- amino acid (umol/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>10.769231</td>\n",
       "      <td>59.868525</td>\n",
       "      <td>20.962286</td>\n",
       "      <td>425.859042</td>\n",
       "      <td>341.886837</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>21.775148</td>\n",
       "      <td>53.280122</td>\n",
       "      <td>30.578014</td>\n",
       "      <td>189.058499</td>\n",
       "      <td>151.779358</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>31.834320</td>\n",
       "      <td>30.077488</td>\n",
       "      <td>35.402779</td>\n",
       "      <td>211.974680</td>\n",
       "      <td>128.782486</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>41.834320</td>\n",
       "      <td>18.905850</td>\n",
       "      <td>29.266072</td>\n",
       "      <td>248.258635</td>\n",
       "      <td>122.649986</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>51.834320</td>\n",
       "      <td>16.900684</td>\n",
       "      <td>25.907648</td>\n",
       "      <td>267.355453</td>\n",
       "      <td>114.984362</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>61.775148</td>\n",
       "      <td>16.327779</td>\n",
       "      <td>21.931624</td>\n",
       "      <td>313.187816</td>\n",
       "      <td>128.782486</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>71.834320</td>\n",
       "      <td>23.489086</td>\n",
       "      <td>19.190799</td>\n",
       "      <td>324.645907</td>\n",
       "      <td>154.845608</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>81.834320</td>\n",
       "      <td>32.369107</td>\n",
       "      <td>19.847684</td>\n",
       "      <td>328.465270</td>\n",
       "      <td>168.643731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>91.893491</td>\n",
       "      <td>36.952343</td>\n",
       "      <td>19.731656</td>\n",
       "      <td>383.846043</td>\n",
       "      <td>222.303100</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   1- cell age (h)  2- soluble CHO (mg/gDW)  3- insoluble CHO (mg/gDW)  \\\n",
       "0        10.769231                59.868525                  20.962286   \n",
       "1        21.775148                53.280122                  30.578014   \n",
       "2        31.834320                30.077488                  35.402779   \n",
       "3        41.834320                18.905850                  29.266072   \n",
       "4        51.834320                16.900684                  25.907648   \n",
       "5        61.775148                16.327779                  21.931624   \n",
       "6        71.834320                23.489086                  19.190799   \n",
       "7        81.834320                32.369107                  19.847684   \n",
       "8        91.893491                36.952343                  19.731656   \n",
       "\n",
       "   4- protein concentration (mg/gDW)  5- amino acid (umol/gDW)  \n",
       "0                         425.859042                341.886837  \n",
       "1                         189.058499                151.779358  \n",
       "2                         211.974680                128.782486  \n",
       "3                         248.258635                122.649986  \n",
       "4                         267.355453                114.984362  \n",
       "5                         313.187816                128.782486  \n",
       "6                         324.645907                154.845608  \n",
       "7                         328.465270                168.643731  \n",
       "8                         383.846043                222.303100  "
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "list1 = list(df_content_1[\"2- soluble CHO (mg/gFW)\"]*5.44259314107)\n",
    "list2 = list(df_content_1[\"3- insoluble CHO (mg/gFW)\"]*5.44259314107)\n",
    "list3 = list(df_content_1[\"4- protein concentration (mg/gFW)\"]*5.44259314107)\n",
    "list4 = list(df_content_1[\"5- amino acid (umol/gFW)\"]*5.44259314107)\n",
    "\n",
    "df_content_1_std = pd.DataFrame(data={\"1- cell age (h)\":df_content_1[\"1- cell age (h)\"],\n",
    "                                      \"2- soluble CHO (mg/gDW)\":list1,\n",
    "                                      \"3- insoluble CHO (mg/gDW)\":list2,\n",
    "                                      \"4- protein concentration (mg/gDW)\":list3,\n",
    "                                      \"5- amino acid (umol/gDW)\":list4})\n",
    "df_content_1_std"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Extracting data from Shi et al 2016 Figure 4\n",
    "\n",
    "<img src=\"references/Screenshot_20190710_115400.png\">"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "30 DPA in hours = 720\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>DPA</th>\n",
       "      <th>sucrose content (mg/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>360</td>\n",
       "      <td>10.486576</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>360</td>\n",
       "      <td>14.231935</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>360</td>\n",
       "      <td>47.490290</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>360</td>\n",
       "      <td>57.977293</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>480</td>\n",
       "      <td>19.775492</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>480</td>\n",
       "      <td>19.176235</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>480</td>\n",
       "      <td>53.333902</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>480</td>\n",
       "      <td>62.772205</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>600</td>\n",
       "      <td>84.944727</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>600</td>\n",
       "      <td>78.353750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>600</td>\n",
       "      <td>23.970720</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>600</td>\n",
       "      <td>14.233215</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>720</td>\n",
       "      <td>12.286483</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>720</td>\n",
       "      <td>11.387597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>720</td>\n",
       "      <td>2.997994</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>720</td>\n",
       "      <td>1.350036</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    DPA  sucrose content (mg/gDW)\n",
       "0   360                 10.486576\n",
       "1   360                 14.231935\n",
       "2   360                 47.490290\n",
       "3   360                 57.977293\n",
       "4   480                 19.775492\n",
       "5   480                 19.176235\n",
       "6   480                 53.333902\n",
       "7   480                 62.772205\n",
       "8   600                 84.944727\n",
       "9   600                 78.353750\n",
       "10  600                 23.970720\n",
       "11  600                 14.233215\n",
       "12  720                 12.286483\n",
       "13  720                 11.387597\n",
       "14  720                  2.997994\n",
       "15  720                  1.350036"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "time = 30*24\n",
    "print(\"30 DPA in hours = \"+str(time))\n",
    "df_content_2 = pd.DataFrame(data={\"DPA\":[15,15,15,15,20,20,20,20,25,25,25,25,30,30,30,30],\n",
    "                                  \"sucrose content (mg/gDW)\":[10.4865764650646,14.2319347816808,\n",
    "                                                              47.4902898117717,57.977293098297,\n",
    "                                                              19.7754919117333,19.1762345810748,\n",
    "                                                              53.3339024286141,62.7722053864868,\n",
    "                                                              84.9447266208545,78.3537496265312,\n",
    "                                                              23.970720047804,14.2332152460626,\n",
    "                                                              12.2864825643433,11.3875965683554,\n",
    "                                                              2.99799393913526,1.35003627982414]})\n",
    "df_content_2[\"DPA\"]=df_content_2[\"DPA\"]*24\n",
    "df_content_2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##### Data for wheat sample analysis. Thanks to Penny Tricker and Pedro\n",
    "Starch data found here: Onedrive > FFAR > Soy and wheat biomass content > Wheat > Wheat_lipid \n",
    "\n",
    "\n",
    "x nmol/mL/gDW = 100x nmol/gDW since 100mL was collected from 1gDW of sample."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
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       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sample</th>\n",
       "      <th>Decanoic acid, methyl ester (C10:0)</th>\n",
       "      <th>Dodecanoic acid, methyl ester  (C12:0)</th>\n",
       "      <th>Tridecanoic acid, methyl ester  (C13:0)</th>\n",
       "      <th>Methyl myristoleate  (C14:1)</th>\n",
       "      <th>Methyl tetradecanoate  (C14:0)</th>\n",
       "      <th>Pentadecanoic acid, methyl ester  (C15:0)</th>\n",
       "      <th>9-Hexadecenoic acid, methyl ester, (Z)- (C16:1)</th>\n",
       "      <th>Hexadecanoic acid, methyl ester (C16:0)</th>\n",
       "      <th>Heptadecanoic acid, methyl ester (C17:0)</th>\n",
       "      <th>9,12-Octadecadienoic acid (Z,Z)-, methyl ester (C18:2)</th>\n",
       "      <th>9-Octadecenoic acid, methyl ester, (E)-Elaidic acid (C18:1)</th>\n",
       "      <th>9-Octadecenoic acid (Z)-, methyl ester-Oleic acid (C18:1)</th>\n",
       "      <th>Methyl stearate (C18:0)</th>\n",
       "      <th>cis-13-Eicosenoic acid, methyl ester-(cis-11-Eicosenoate) (C20:1)</th>\n",
       "      <th>Eicosanoic acid, methyl ester (C20:0)</th>\n",
       "      <th>13-Docosenoic acid, methyl ester (C22:1)</th>\n",
       "      <th>Docosanoic acid, methyl ester (C22:0)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>L3</td>\n",
       "      <td>0.283036</td>\n",
       "      <td>0.082762</td>\n",
       "      <td>0.001400</td>\n",
       "      <td>0.007805</td>\n",
       "      <td>0.105313</td>\n",
       "      <td>0.005737</td>\n",
       "      <td>0.389037</td>\n",
       "      <td>9.227581</td>\n",
       "      <td>0.046643</td>\n",
       "      <td>0.964757</td>\n",
       "      <td>0.026809</td>\n",
       "      <td>0.201814</td>\n",
       "      <td>2.386881</td>\n",
       "      <td>0.002399</td>\n",
       "      <td>0.075325</td>\n",
       "      <td>0.002281</td>\n",
       "      <td>0.115025</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>L4</td>\n",
       "      <td>0.257482</td>\n",
       "      <td>0.081367</td>\n",
       "      <td>0.002765</td>\n",
       "      <td>0.020698</td>\n",
       "      <td>0.166033</td>\n",
       "      <td>0.033936</td>\n",
       "      <td>1.134529</td>\n",
       "      <td>8.472354</td>\n",
       "      <td>0.073910</td>\n",
       "      <td>1.432149</td>\n",
       "      <td>0.040439</td>\n",
       "      <td>0.306357</td>\n",
       "      <td>2.925987</td>\n",
       "      <td>0.008618</td>\n",
       "      <td>0.132105</td>\n",
       "      <td>0.005258</td>\n",
       "      <td>0.387401</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>L5</td>\n",
       "      <td>0.088505</td>\n",
       "      <td>0.125981</td>\n",
       "      <td>0.003096</td>\n",
       "      <td>0.017525</td>\n",
       "      <td>0.191951</td>\n",
       "      <td>0.026259</td>\n",
       "      <td>1.722191</td>\n",
       "      <td>5.572568</td>\n",
       "      <td>0.056393</td>\n",
       "      <td>1.317219</td>\n",
       "      <td>0.052047</td>\n",
       "      <td>0.391848</td>\n",
       "      <td>1.249498</td>\n",
       "      <td>0.013378</td>\n",
       "      <td>0.136474</td>\n",
       "      <td>0.003518</td>\n",
       "      <td>0.357847</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>L8</td>\n",
       "      <td>0.171492</td>\n",
       "      <td>0.191432</td>\n",
       "      <td>0.006757</td>\n",
       "      <td>0.027352</td>\n",
       "      <td>0.342052</td>\n",
       "      <td>0.063938</td>\n",
       "      <td>3.730500</td>\n",
       "      <td>12.704155</td>\n",
       "      <td>0.139848</td>\n",
       "      <td>19.300420</td>\n",
       "      <td>0.142164</td>\n",
       "      <td>1.070315</td>\n",
       "      <td>3.547982</td>\n",
       "      <td>0.029466</td>\n",
       "      <td>0.308196</td>\n",
       "      <td>0.010714</td>\n",
       "      <td>0.698084</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>L9</td>\n",
       "      <td>0.159040</td>\n",
       "      <td>0.112662</td>\n",
       "      <td>0.003732</td>\n",
       "      <td>0.028171</td>\n",
       "      <td>0.203570</td>\n",
       "      <td>0.028677</td>\n",
       "      <td>1.735197</td>\n",
       "      <td>8.200342</td>\n",
       "      <td>0.071831</td>\n",
       "      <td>1.496393</td>\n",
       "      <td>0.053674</td>\n",
       "      <td>0.404100</td>\n",
       "      <td>2.699995</td>\n",
       "      <td>0.008666</td>\n",
       "      <td>0.144470</td>\n",
       "      <td>0.007030</td>\n",
       "      <td>0.294197</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>L11</td>\n",
       "      <td>0.259615</td>\n",
       "      <td>0.102032</td>\n",
       "      <td>0.004143</td>\n",
       "      <td>0.042882</td>\n",
       "      <td>0.174237</td>\n",
       "      <td>0.021987</td>\n",
       "      <td>1.189042</td>\n",
       "      <td>7.003642</td>\n",
       "      <td>0.083210</td>\n",
       "      <td>1.725953</td>\n",
       "      <td>0.026756</td>\n",
       "      <td>0.201443</td>\n",
       "      <td>2.062003</td>\n",
       "      <td>0.006559</td>\n",
       "      <td>0.170453</td>\n",
       "      <td>0.006943</td>\n",
       "      <td>0.397496</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>L12</td>\n",
       "      <td>0.133092</td>\n",
       "      <td>0.151000</td>\n",
       "      <td>0.003449</td>\n",
       "      <td>0.011912</td>\n",
       "      <td>0.197591</td>\n",
       "      <td>0.021485</td>\n",
       "      <td>1.474874</td>\n",
       "      <td>4.934404</td>\n",
       "      <td>0.052329</td>\n",
       "      <td>1.198274</td>\n",
       "      <td>0.017789</td>\n",
       "      <td>0.133930</td>\n",
       "      <td>0.261673</td>\n",
       "      <td>0.020178</td>\n",
       "      <td>0.057302</td>\n",
       "      <td>0.004448</td>\n",
       "      <td>0.080824</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>L16</td>\n",
       "      <td>0.220495</td>\n",
       "      <td>0.125304</td>\n",
       "      <td>0.006754</td>\n",
       "      <td>0.202544</td>\n",
       "      <td>0.343583</td>\n",
       "      <td>0.034598</td>\n",
       "      <td>1.863314</td>\n",
       "      <td>10.034937</td>\n",
       "      <td>0.082308</td>\n",
       "      <td>1.120993</td>\n",
       "      <td>0.044827</td>\n",
       "      <td>0.337491</td>\n",
       "      <td>3.536433</td>\n",
       "      <td>0.007211</td>\n",
       "      <td>0.195654</td>\n",
       "      <td>0.009876</td>\n",
       "      <td>0.405877</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>L19</td>\n",
       "      <td>0.131899</td>\n",
       "      <td>0.188981</td>\n",
       "      <td>0.006040</td>\n",
       "      <td>0.022372</td>\n",
       "      <td>0.258192</td>\n",
       "      <td>0.033893</td>\n",
       "      <td>2.523373</td>\n",
       "      <td>8.467322</td>\n",
       "      <td>0.086751</td>\n",
       "      <td>2.290330</td>\n",
       "      <td>0.036352</td>\n",
       "      <td>0.273683</td>\n",
       "      <td>1.606488</td>\n",
       "      <td>0.030486</td>\n",
       "      <td>0.144478</td>\n",
       "      <td>0.007231</td>\n",
       "      <td>0.406393</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>L20</td>\n",
       "      <td>0.199032</td>\n",
       "      <td>0.135408</td>\n",
       "      <td>0.005170</td>\n",
       "      <td>0.021881</td>\n",
       "      <td>0.268112</td>\n",
       "      <td>0.033183</td>\n",
       "      <td>2.169771</td>\n",
       "      <td>9.085528</td>\n",
       "      <td>0.061562</td>\n",
       "      <td>2.411094</td>\n",
       "      <td>0.087506</td>\n",
       "      <td>0.659356</td>\n",
       "      <td>2.551690</td>\n",
       "      <td>0.013833</td>\n",
       "      <td>0.165558</td>\n",
       "      <td>0.007872</td>\n",
       "      <td>0.407158</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>L21</td>\n",
       "      <td>0.176202</td>\n",
       "      <td>0.118541</td>\n",
       "      <td>0.004704</td>\n",
       "      <td>0.029304</td>\n",
       "      <td>0.233811</td>\n",
       "      <td>0.028808</td>\n",
       "      <td>1.677899</td>\n",
       "      <td>7.499572</td>\n",
       "      <td>0.080511</td>\n",
       "      <td>1.620986</td>\n",
       "      <td>0.049869</td>\n",
       "      <td>0.375787</td>\n",
       "      <td>2.141888</td>\n",
       "      <td>0.010437</td>\n",
       "      <td>0.183641</td>\n",
       "      <td>0.005360</td>\n",
       "      <td>0.411410</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>L30</td>\n",
       "      <td>0.275532</td>\n",
       "      <td>0.199500</td>\n",
       "      <td>0.006871</td>\n",
       "      <td>0.014273</td>\n",
       "      <td>0.391440</td>\n",
       "      <td>0.042724</td>\n",
       "      <td>3.630029</td>\n",
       "      <td>17.491547</td>\n",
       "      <td>0.169624</td>\n",
       "      <td>3.823013</td>\n",
       "      <td>0.156647</td>\n",
       "      <td>1.179357</td>\n",
       "      <td>5.950783</td>\n",
       "      <td>0.021471</td>\n",
       "      <td>0.312877</td>\n",
       "      <td>0.008663</td>\n",
       "      <td>0.583946</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>L31</td>\n",
       "      <td>0.200987</td>\n",
       "      <td>0.059643</td>\n",
       "      <td>0.000529</td>\n",
       "      <td>0.009137</td>\n",
       "      <td>0.099845</td>\n",
       "      <td>0.004355</td>\n",
       "      <td>0.612887</td>\n",
       "      <td>9.535666</td>\n",
       "      <td>0.064962</td>\n",
       "      <td>1.780298</td>\n",
       "      <td>0.048905</td>\n",
       "      <td>0.368192</td>\n",
       "      <td>2.159138</td>\n",
       "      <td>0.003298</td>\n",
       "      <td>0.079286</td>\n",
       "      <td>0.001468</td>\n",
       "      <td>0.164960</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>S3</td>\n",
       "      <td>0.220228</td>\n",
       "      <td>0.029674</td>\n",
       "      <td>0.002391</td>\n",
       "      <td>0.020092</td>\n",
       "      <td>0.120401</td>\n",
       "      <td>0.027619</td>\n",
       "      <td>0.019906</td>\n",
       "      <td>5.602601</td>\n",
       "      <td>0.058114</td>\n",
       "      <td>0.152855</td>\n",
       "      <td>0.046273</td>\n",
       "      <td>0.348363</td>\n",
       "      <td>2.211541</td>\n",
       "      <td>0.029942</td>\n",
       "      <td>0.033968</td>\n",
       "      <td>0.000506</td>\n",
       "      <td>0.057171</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>S4</td>\n",
       "      <td>0.299878</td>\n",
       "      <td>0.020062</td>\n",
       "      <td>0.001572</td>\n",
       "      <td>0.012338</td>\n",
       "      <td>0.113702</td>\n",
       "      <td>0.017681</td>\n",
       "      <td>0.012220</td>\n",
       "      <td>5.843869</td>\n",
       "      <td>0.033513</td>\n",
       "      <td>0.050940</td>\n",
       "      <td>0.022888</td>\n",
       "      <td>0.172321</td>\n",
       "      <td>1.851773</td>\n",
       "      <td>0.000914</td>\n",
       "      <td>0.013827</td>\n",
       "      <td>0.000218</td>\n",
       "      <td>0.015731</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>S5</td>\n",
       "      <td>0.317463</td>\n",
       "      <td>0.127250</td>\n",
       "      <td>0.007287</td>\n",
       "      <td>0.024617</td>\n",
       "      <td>0.544418</td>\n",
       "      <td>0.114751</td>\n",
       "      <td>0.098843</td>\n",
       "      <td>22.848768</td>\n",
       "      <td>0.257540</td>\n",
       "      <td>0.412609</td>\n",
       "      <td>0.050841</td>\n",
       "      <td>0.383980</td>\n",
       "      <td>12.047763</td>\n",
       "      <td>0.159795</td>\n",
       "      <td>0.205136</td>\n",
       "      <td>0.012898</td>\n",
       "      <td>0.302141</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>S8</td>\n",
       "      <td>0.296510</td>\n",
       "      <td>0.135706</td>\n",
       "      <td>0.013198</td>\n",
       "      <td>0.035488</td>\n",
       "      <td>0.705198</td>\n",
       "      <td>0.154174</td>\n",
       "      <td>0.138416</td>\n",
       "      <td>26.380184</td>\n",
       "      <td>0.280950</td>\n",
       "      <td>0.505522</td>\n",
       "      <td>0.035175</td>\n",
       "      <td>0.264823</td>\n",
       "      <td>14.398533</td>\n",
       "      <td>0.220966</td>\n",
       "      <td>0.271040</td>\n",
       "      <td>0.011626</td>\n",
       "      <td>0.418724</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>S9</td>\n",
       "      <td>0.337121</td>\n",
       "      <td>0.030152</td>\n",
       "      <td>0.001822</td>\n",
       "      <td>0.011366</td>\n",
       "      <td>0.147673</td>\n",
       "      <td>0.024061</td>\n",
       "      <td>0.044527</td>\n",
       "      <td>9.165008</td>\n",
       "      <td>0.055900</td>\n",
       "      <td>0.118445</td>\n",
       "      <td>0.046795</td>\n",
       "      <td>0.352310</td>\n",
       "      <td>3.511233</td>\n",
       "      <td>0.001222</td>\n",
       "      <td>0.025755</td>\n",
       "      <td>0.000252</td>\n",
       "      <td>0.025082</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>S11</td>\n",
       "      <td>0.343555</td>\n",
       "      <td>0.025740</td>\n",
       "      <td>0.001912</td>\n",
       "      <td>0.008298</td>\n",
       "      <td>0.152201</td>\n",
       "      <td>0.023614</td>\n",
       "      <td>0.032962</td>\n",
       "      <td>9.873318</td>\n",
       "      <td>0.058217</td>\n",
       "      <td>0.062571</td>\n",
       "      <td>0.033404</td>\n",
       "      <td>0.251491</td>\n",
       "      <td>3.752226</td>\n",
       "      <td>0.011945</td>\n",
       "      <td>0.031481</td>\n",
       "      <td>0.000241</td>\n",
       "      <td>0.025006</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>S12</td>\n",
       "      <td>0.154407</td>\n",
       "      <td>0.025058</td>\n",
       "      <td>0.002095</td>\n",
       "      <td>0.006134</td>\n",
       "      <td>0.120305</td>\n",
       "      <td>0.027433</td>\n",
       "      <td>0.519092</td>\n",
       "      <td>7.093956</td>\n",
       "      <td>0.055468</td>\n",
       "      <td>0.344547</td>\n",
       "      <td>0.020089</td>\n",
       "      <td>0.151175</td>\n",
       "      <td>2.403277</td>\n",
       "      <td>0.003382</td>\n",
       "      <td>0.038607</td>\n",
       "      <td>0.003659</td>\n",
       "      <td>0.063524</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>S16</td>\n",
       "      <td>0.294499</td>\n",
       "      <td>0.036083</td>\n",
       "      <td>0.004884</td>\n",
       "      <td>0.035496</td>\n",
       "      <td>0.247455</td>\n",
       "      <td>0.050318</td>\n",
       "      <td>0.023916</td>\n",
       "      <td>9.895142</td>\n",
       "      <td>0.073202</td>\n",
       "      <td>0.201281</td>\n",
       "      <td>0.064443</td>\n",
       "      <td>0.485160</td>\n",
       "      <td>3.186616</td>\n",
       "      <td>0.059690</td>\n",
       "      <td>0.060190</td>\n",
       "      <td>0.001080</td>\n",
       "      <td>0.092597</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>S19</td>\n",
       "      <td>0.332999</td>\n",
       "      <td>0.029832</td>\n",
       "      <td>0.003141</td>\n",
       "      <td>0.008239</td>\n",
       "      <td>0.177726</td>\n",
       "      <td>0.026118</td>\n",
       "      <td>0.036531</td>\n",
       "      <td>9.602330</td>\n",
       "      <td>0.060662</td>\n",
       "      <td>0.029847</td>\n",
       "      <td>0.021861</td>\n",
       "      <td>0.164584</td>\n",
       "      <td>4.138537</td>\n",
       "      <td>0.031552</td>\n",
       "      <td>0.037672</td>\n",
       "      <td>0.000290</td>\n",
       "      <td>0.041387</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>S20</td>\n",
       "      <td>0.321649</td>\n",
       "      <td>0.039954</td>\n",
       "      <td>0.006037</td>\n",
       "      <td>0.012320</td>\n",
       "      <td>0.291851</td>\n",
       "      <td>0.039363</td>\n",
       "      <td>0.039175</td>\n",
       "      <td>10.697165</td>\n",
       "      <td>0.070947</td>\n",
       "      <td>0.282509</td>\n",
       "      <td>0.089851</td>\n",
       "      <td>0.676504</td>\n",
       "      <td>4.655792</td>\n",
       "      <td>0.045571</td>\n",
       "      <td>0.060096</td>\n",
       "      <td>0.000948</td>\n",
       "      <td>0.052786</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>S21</td>\n",
       "      <td>0.205330</td>\n",
       "      <td>0.276388</td>\n",
       "      <td>0.009675</td>\n",
       "      <td>0.071051</td>\n",
       "      <td>0.559059</td>\n",
       "      <td>0.063753</td>\n",
       "      <td>3.393449</td>\n",
       "      <td>15.931086</td>\n",
       "      <td>0.183396</td>\n",
       "      <td>3.406686</td>\n",
       "      <td>0.108856</td>\n",
       "      <td>0.819548</td>\n",
       "      <td>4.392084</td>\n",
       "      <td>0.023066</td>\n",
       "      <td>0.361382</td>\n",
       "      <td>0.011431</td>\n",
       "      <td>0.783924</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>S30</td>\n",
       "      <td>0.226180</td>\n",
       "      <td>0.135130</td>\n",
       "      <td>0.004915</td>\n",
       "      <td>0.039243</td>\n",
       "      <td>0.279239</td>\n",
       "      <td>0.036687</td>\n",
       "      <td>2.277481</td>\n",
       "      <td>11.480544</td>\n",
       "      <td>0.105256</td>\n",
       "      <td>2.183890</td>\n",
       "      <td>0.072158</td>\n",
       "      <td>0.543263</td>\n",
       "      <td>3.448244</td>\n",
       "      <td>0.009456</td>\n",
       "      <td>0.151795</td>\n",
       "      <td>0.006387</td>\n",
       "      <td>0.257420</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>S31</td>\n",
       "      <td>0.244035</td>\n",
       "      <td>0.042770</td>\n",
       "      <td>0.003430</td>\n",
       "      <td>0.019758</td>\n",
       "      <td>0.226522</td>\n",
       "      <td>0.039909</td>\n",
       "      <td>0.060692</td>\n",
       "      <td>11.753441</td>\n",
       "      <td>0.083780</td>\n",
       "      <td>0.309199</td>\n",
       "      <td>0.097806</td>\n",
       "      <td>0.736387</td>\n",
       "      <td>5.134445</td>\n",
       "      <td>0.066166</td>\n",
       "      <td>0.074054</td>\n",
       "      <td>0.008674</td>\n",
       "      <td>0.106245</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>R3</td>\n",
       "      <td>0.358200</td>\n",
       "      <td>0.039009</td>\n",
       "      <td>0.003058</td>\n",
       "      <td>0.007576</td>\n",
       "      <td>0.110638</td>\n",
       "      <td>0.080997</td>\n",
       "      <td>0.698546</td>\n",
       "      <td>6.221939</td>\n",
       "      <td>0.054888</td>\n",
       "      <td>1.557885</td>\n",
       "      <td>0.261525</td>\n",
       "      <td>1.968948</td>\n",
       "      <td>1.855606</td>\n",
       "      <td>0.009431</td>\n",
       "      <td>0.080688</td>\n",
       "      <td>0.001425</td>\n",
       "      <td>0.060902</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>R4</td>\n",
       "      <td>0.525743</td>\n",
       "      <td>0.091736</td>\n",
       "      <td>0.004361</td>\n",
       "      <td>0.021477</td>\n",
       "      <td>0.372991</td>\n",
       "      <td>0.105929</td>\n",
       "      <td>0.049011</td>\n",
       "      <td>16.816060</td>\n",
       "      <td>0.110601</td>\n",
       "      <td>1.438722</td>\n",
       "      <td>0.111514</td>\n",
       "      <td>0.839561</td>\n",
       "      <td>8.472583</td>\n",
       "      <td>0.012583</td>\n",
       "      <td>0.123439</td>\n",
       "      <td>0.004255</td>\n",
       "      <td>0.070468</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>R5</td>\n",
       "      <td>0.301599</td>\n",
       "      <td>0.025836</td>\n",
       "      <td>0.001185</td>\n",
       "      <td>0.007092</td>\n",
       "      <td>0.115957</td>\n",
       "      <td>0.067950</td>\n",
       "      <td>0.024343</td>\n",
       "      <td>5.305030</td>\n",
       "      <td>0.039114</td>\n",
       "      <td>0.630343</td>\n",
       "      <td>0.028918</td>\n",
       "      <td>0.217718</td>\n",
       "      <td>2.504495</td>\n",
       "      <td>0.006567</td>\n",
       "      <td>0.064839</td>\n",
       "      <td>0.002096</td>\n",
       "      <td>0.039767</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>R8</td>\n",
       "      <td>0.259469</td>\n",
       "      <td>0.093785</td>\n",
       "      <td>0.004093</td>\n",
       "      <td>0.032360</td>\n",
       "      <td>0.411671</td>\n",
       "      <td>0.136965</td>\n",
       "      <td>0.086835</td>\n",
       "      <td>15.905178</td>\n",
       "      <td>0.118116</td>\n",
       "      <td>2.968462</td>\n",
       "      <td>0.198745</td>\n",
       "      <td>1.496299</td>\n",
       "      <td>7.600849</td>\n",
       "      <td>0.019967</td>\n",
       "      <td>0.212306</td>\n",
       "      <td>0.010843</td>\n",
       "      <td>0.150491</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>R9</td>\n",
       "      <td>0.230170</td>\n",
       "      <td>0.036093</td>\n",
       "      <td>0.002375</td>\n",
       "      <td>0.007407</td>\n",
       "      <td>0.154128</td>\n",
       "      <td>0.088209</td>\n",
       "      <td>0.034580</td>\n",
       "      <td>7.920948</td>\n",
       "      <td>0.053964</td>\n",
       "      <td>1.517257</td>\n",
       "      <td>0.194064</td>\n",
       "      <td>1.461057</td>\n",
       "      <td>3.310176</td>\n",
       "      <td>0.008414</td>\n",
       "      <td>0.113428</td>\n",
       "      <td>0.002319</td>\n",
       "      <td>0.088870</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>R11</td>\n",
       "      <td>0.224590</td>\n",
       "      <td>0.029234</td>\n",
       "      <td>0.002899</td>\n",
       "      <td>0.003044</td>\n",
       "      <td>0.091550</td>\n",
       "      <td>0.093674</td>\n",
       "      <td>0.026379</td>\n",
       "      <td>5.370114</td>\n",
       "      <td>0.066829</td>\n",
       "      <td>1.256063</td>\n",
       "      <td>0.074331</td>\n",
       "      <td>0.559617</td>\n",
       "      <td>1.678457</td>\n",
       "      <td>0.006415</td>\n",
       "      <td>0.082178</td>\n",
       "      <td>0.001050</td>\n",
       "      <td>0.085896</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>R12</td>\n",
       "      <td>0.216773</td>\n",
       "      <td>0.032544</td>\n",
       "      <td>0.002784</td>\n",
       "      <td>0.008386</td>\n",
       "      <td>0.155230</td>\n",
       "      <td>0.071278</td>\n",
       "      <td>0.014534</td>\n",
       "      <td>8.515892</td>\n",
       "      <td>0.054609</td>\n",
       "      <td>1.404573</td>\n",
       "      <td>0.111983</td>\n",
       "      <td>0.843089</td>\n",
       "      <td>3.847662</td>\n",
       "      <td>0.007667</td>\n",
       "      <td>0.099641</td>\n",
       "      <td>0.001772</td>\n",
       "      <td>0.085393</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>R16</td>\n",
       "      <td>0.140521</td>\n",
       "      <td>0.033490</td>\n",
       "      <td>0.002216</td>\n",
       "      <td>0.012358</td>\n",
       "      <td>0.117426</td>\n",
       "      <td>0.099019</td>\n",
       "      <td>0.028389</td>\n",
       "      <td>5.849066</td>\n",
       "      <td>0.048335</td>\n",
       "      <td>1.389671</td>\n",
       "      <td>0.196658</td>\n",
       "      <td>1.480588</td>\n",
       "      <td>2.247701</td>\n",
       "      <td>0.010198</td>\n",
       "      <td>0.202720</td>\n",
       "      <td>0.002829</td>\n",
       "      <td>0.169243</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>R19</td>\n",
       "      <td>0.474773</td>\n",
       "      <td>0.076827</td>\n",
       "      <td>0.003056</td>\n",
       "      <td>0.024226</td>\n",
       "      <td>0.364254</td>\n",
       "      <td>0.078498</td>\n",
       "      <td>0.039045</td>\n",
       "      <td>18.501777</td>\n",
       "      <td>0.138442</td>\n",
       "      <td>1.257757</td>\n",
       "      <td>0.358994</td>\n",
       "      <td>2.702743</td>\n",
       "      <td>9.492585</td>\n",
       "      <td>0.008008</td>\n",
       "      <td>0.165109</td>\n",
       "      <td>0.001554</td>\n",
       "      <td>0.095967</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>R20</td>\n",
       "      <td>0.204741</td>\n",
       "      <td>0.042079</td>\n",
       "      <td>0.002579</td>\n",
       "      <td>0.007451</td>\n",
       "      <td>0.148979</td>\n",
       "      <td>0.082929</td>\n",
       "      <td>0.030150</td>\n",
       "      <td>7.616563</td>\n",
       "      <td>0.078304</td>\n",
       "      <td>1.526681</td>\n",
       "      <td>0.253618</td>\n",
       "      <td>1.909426</td>\n",
       "      <td>3.192218</td>\n",
       "      <td>0.009826</td>\n",
       "      <td>0.119356</td>\n",
       "      <td>0.001644</td>\n",
       "      <td>0.111896</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>R21</td>\n",
       "      <td>0.343185</td>\n",
       "      <td>0.070491</td>\n",
       "      <td>0.006823</td>\n",
       "      <td>0.025714</td>\n",
       "      <td>0.502192</td>\n",
       "      <td>0.067840</td>\n",
       "      <td>0.109086</td>\n",
       "      <td>18.336608</td>\n",
       "      <td>0.122455</td>\n",
       "      <td>0.222007</td>\n",
       "      <td>0.023338</td>\n",
       "      <td>0.175704</td>\n",
       "      <td>7.776418</td>\n",
       "      <td>0.123867</td>\n",
       "      <td>0.117377</td>\n",
       "      <td>0.003449</td>\n",
       "      <td>0.141444</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>R30</td>\n",
       "      <td>0.326689</td>\n",
       "      <td>0.063679</td>\n",
       "      <td>0.016371</td>\n",
       "      <td>0.010967</td>\n",
       "      <td>0.283944</td>\n",
       "      <td>0.125910</td>\n",
       "      <td>0.077209</td>\n",
       "      <td>15.018042</td>\n",
       "      <td>0.179456</td>\n",
       "      <td>1.127943</td>\n",
       "      <td>0.029852</td>\n",
       "      <td>0.224966</td>\n",
       "      <td>1.572524</td>\n",
       "      <td>0.167240</td>\n",
       "      <td>0.104574</td>\n",
       "      <td>0.004973</td>\n",
       "      <td>0.269199</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>R31</td>\n",
       "      <td>0.557063</td>\n",
       "      <td>0.141454</td>\n",
       "      <td>0.010345</td>\n",
       "      <td>0.043434</td>\n",
       "      <td>0.698530</td>\n",
       "      <td>0.118614</td>\n",
       "      <td>0.166421</td>\n",
       "      <td>34.445410</td>\n",
       "      <td>0.241563</td>\n",
       "      <td>0.923990</td>\n",
       "      <td>0.041690</td>\n",
       "      <td>0.313871</td>\n",
       "      <td>14.876275</td>\n",
       "      <td>0.156949</td>\n",
       "      <td>0.217676</td>\n",
       "      <td>0.009188</td>\n",
       "      <td>0.281429</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sample  Decanoic acid, methyl ester (C10:0)  \\\n",
       "0      L3                             0.283036   \n",
       "1      L4                             0.257482   \n",
       "2      L5                             0.088505   \n",
       "3      L8                             0.171492   \n",
       "4      L9                             0.159040   \n",
       "5     L11                             0.259615   \n",
       "6     L12                             0.133092   \n",
       "7     L16                             0.220495   \n",
       "8     L19                             0.131899   \n",
       "9     L20                             0.199032   \n",
       "10    L21                             0.176202   \n",
       "11    L30                             0.275532   \n",
       "12    L31                             0.200987   \n",
       "13     S3                             0.220228   \n",
       "14     S4                             0.299878   \n",
       "15     S5                             0.317463   \n",
       "16     S8                             0.296510   \n",
       "17     S9                             0.337121   \n",
       "18    S11                             0.343555   \n",
       "19    S12                             0.154407   \n",
       "20    S16                             0.294499   \n",
       "21    S19                             0.332999   \n",
       "22    S20                             0.321649   \n",
       "23    S21                             0.205330   \n",
       "24    S30                             0.226180   \n",
       "25    S31                             0.244035   \n",
       "26     R3                             0.358200   \n",
       "27     R4                             0.525743   \n",
       "28     R5                             0.301599   \n",
       "29     R8                             0.259469   \n",
       "30     R9                             0.230170   \n",
       "31    R11                             0.224590   \n",
       "32    R12                             0.216773   \n",
       "33    R16                             0.140521   \n",
       "34    R19                             0.474773   \n",
       "35    R20                             0.204741   \n",
       "36    R21                             0.343185   \n",
       "37    R30                             0.326689   \n",
       "38    R31                             0.557063   \n",
       "\n",
       "    Dodecanoic acid, methyl ester  (C12:0)  \\\n",
       "0                                 0.082762   \n",
       "1                                 0.081367   \n",
       "2                                 0.125981   \n",
       "3                                 0.191432   \n",
       "4                                 0.112662   \n",
       "5                                 0.102032   \n",
       "6                                 0.151000   \n",
       "7                                 0.125304   \n",
       "8                                 0.188981   \n",
       "9                                 0.135408   \n",
       "10                                0.118541   \n",
       "11                                0.199500   \n",
       "12                                0.059643   \n",
       "13                                0.029674   \n",
       "14                                0.020062   \n",
       "15                                0.127250   \n",
       "16                                0.135706   \n",
       "17                                0.030152   \n",
       "18                                0.025740   \n",
       "19                                0.025058   \n",
       "20                                0.036083   \n",
       "21                                0.029832   \n",
       "22                                0.039954   \n",
       "23                                0.276388   \n",
       "24                                0.135130   \n",
       "25                                0.042770   \n",
       "26                                0.039009   \n",
       "27                                0.091736   \n",
       "28                                0.025836   \n",
       "29                                0.093785   \n",
       "30                                0.036093   \n",
       "31                                0.029234   \n",
       "32                                0.032544   \n",
       "33                                0.033490   \n",
       "34                                0.076827   \n",
       "35                                0.042079   \n",
       "36                                0.070491   \n",
       "37                                0.063679   \n",
       "38                                0.141454   \n",
       "\n",
       "    Tridecanoic acid, methyl ester  (C13:0)  Methyl myristoleate  (C14:1)  \\\n",
       "0                                  0.001400                      0.007805   \n",
       "1                                  0.002765                      0.020698   \n",
       "2                                  0.003096                      0.017525   \n",
       "3                                  0.006757                      0.027352   \n",
       "4                                  0.003732                      0.028171   \n",
       "5                                  0.004143                      0.042882   \n",
       "6                                  0.003449                      0.011912   \n",
       "7                                  0.006754                      0.202544   \n",
       "8                                  0.006040                      0.022372   \n",
       "9                                  0.005170                      0.021881   \n",
       "10                                 0.004704                      0.029304   \n",
       "11                                 0.006871                      0.014273   \n",
       "12                                 0.000529                      0.009137   \n",
       "13                                 0.002391                      0.020092   \n",
       "14                                 0.001572                      0.012338   \n",
       "15                                 0.007287                      0.024617   \n",
       "16                                 0.013198                      0.035488   \n",
       "17                                 0.001822                      0.011366   \n",
       "18                                 0.001912                      0.008298   \n",
       "19                                 0.002095                      0.006134   \n",
       "20                                 0.004884                      0.035496   \n",
       "21                                 0.003141                      0.008239   \n",
       "22                                 0.006037                      0.012320   \n",
       "23                                 0.009675                      0.071051   \n",
       "24                                 0.004915                      0.039243   \n",
       "25                                 0.003430                      0.019758   \n",
       "26                                 0.003058                      0.007576   \n",
       "27                                 0.004361                      0.021477   \n",
       "28                                 0.001185                      0.007092   \n",
       "29                                 0.004093                      0.032360   \n",
       "30                                 0.002375                      0.007407   \n",
       "31                                 0.002899                      0.003044   \n",
       "32                                 0.002784                      0.008386   \n",
       "33                                 0.002216                      0.012358   \n",
       "34                                 0.003056                      0.024226   \n",
       "35                                 0.002579                      0.007451   \n",
       "36                                 0.006823                      0.025714   \n",
       "37                                 0.016371                      0.010967   \n",
       "38                                 0.010345                      0.043434   \n",
       "\n",
       "    Methyl tetradecanoate  (C14:0)  Pentadecanoic acid, methyl ester  (C15:0)  \\\n",
       "0                         0.105313                                   0.005737   \n",
       "1                         0.166033                                   0.033936   \n",
       "2                         0.191951                                   0.026259   \n",
       "3                         0.342052                                   0.063938   \n",
       "4                         0.203570                                   0.028677   \n",
       "5                         0.174237                                   0.021987   \n",
       "6                         0.197591                                   0.021485   \n",
       "7                         0.343583                                   0.034598   \n",
       "8                         0.258192                                   0.033893   \n",
       "9                         0.268112                                   0.033183   \n",
       "10                        0.233811                                   0.028808   \n",
       "11                        0.391440                                   0.042724   \n",
       "12                        0.099845                                   0.004355   \n",
       "13                        0.120401                                   0.027619   \n",
       "14                        0.113702                                   0.017681   \n",
       "15                        0.544418                                   0.114751   \n",
       "16                        0.705198                                   0.154174   \n",
       "17                        0.147673                                   0.024061   \n",
       "18                        0.152201                                   0.023614   \n",
       "19                        0.120305                                   0.027433   \n",
       "20                        0.247455                                   0.050318   \n",
       "21                        0.177726                                   0.026118   \n",
       "22                        0.291851                                   0.039363   \n",
       "23                        0.559059                                   0.063753   \n",
       "24                        0.279239                                   0.036687   \n",
       "25                        0.226522                                   0.039909   \n",
       "26                        0.110638                                   0.080997   \n",
       "27                        0.372991                                   0.105929   \n",
       "28                        0.115957                                   0.067950   \n",
       "29                        0.411671                                   0.136965   \n",
       "30                        0.154128                                   0.088209   \n",
       "31                        0.091550                                   0.093674   \n",
       "32                        0.155230                                   0.071278   \n",
       "33                        0.117426                                   0.099019   \n",
       "34                        0.364254                                   0.078498   \n",
       "35                        0.148979                                   0.082929   \n",
       "36                        0.502192                                   0.067840   \n",
       "37                        0.283944                                   0.125910   \n",
       "38                        0.698530                                   0.118614   \n",
       "\n",
       "    9-Hexadecenoic acid, methyl ester, (Z)- (C16:1)  \\\n",
       "0                                          0.389037   \n",
       "1                                          1.134529   \n",
       "2                                          1.722191   \n",
       "3                                          3.730500   \n",
       "4                                          1.735197   \n",
       "5                                          1.189042   \n",
       "6                                          1.474874   \n",
       "7                                          1.863314   \n",
       "8                                          2.523373   \n",
       "9                                          2.169771   \n",
       "10                                         1.677899   \n",
       "11                                         3.630029   \n",
       "12                                         0.612887   \n",
       "13                                         0.019906   \n",
       "14                                         0.012220   \n",
       "15                                         0.098843   \n",
       "16                                         0.138416   \n",
       "17                                         0.044527   \n",
       "18                                         0.032962   \n",
       "19                                         0.519092   \n",
       "20                                         0.023916   \n",
       "21                                         0.036531   \n",
       "22                                         0.039175   \n",
       "23                                         3.393449   \n",
       "24                                         2.277481   \n",
       "25                                         0.060692   \n",
       "26                                         0.698546   \n",
       "27                                         0.049011   \n",
       "28                                         0.024343   \n",
       "29                                         0.086835   \n",
       "30                                         0.034580   \n",
       "31                                         0.026379   \n",
       "32                                         0.014534   \n",
       "33                                         0.028389   \n",
       "34                                         0.039045   \n",
       "35                                         0.030150   \n",
       "36                                         0.109086   \n",
       "37                                         0.077209   \n",
       "38                                         0.166421   \n",
       "\n",
       "    Hexadecanoic acid, methyl ester (C16:0)  \\\n",
       "0                                  9.227581   \n",
       "1                                  8.472354   \n",
       "2                                  5.572568   \n",
       "3                                 12.704155   \n",
       "4                                  8.200342   \n",
       "5                                  7.003642   \n",
       "6                                  4.934404   \n",
       "7                                 10.034937   \n",
       "8                                  8.467322   \n",
       "9                                  9.085528   \n",
       "10                                 7.499572   \n",
       "11                                17.491547   \n",
       "12                                 9.535666   \n",
       "13                                 5.602601   \n",
       "14                                 5.843869   \n",
       "15                                22.848768   \n",
       "16                                26.380184   \n",
       "17                                 9.165008   \n",
       "18                                 9.873318   \n",
       "19                                 7.093956   \n",
       "20                                 9.895142   \n",
       "21                                 9.602330   \n",
       "22                                10.697165   \n",
       "23                                15.931086   \n",
       "24                                11.480544   \n",
       "25                                11.753441   \n",
       "26                                 6.221939   \n",
       "27                                16.816060   \n",
       "28                                 5.305030   \n",
       "29                                15.905178   \n",
       "30                                 7.920948   \n",
       "31                                 5.370114   \n",
       "32                                 8.515892   \n",
       "33                                 5.849066   \n",
       "34                                18.501777   \n",
       "35                                 7.616563   \n",
       "36                                18.336608   \n",
       "37                                15.018042   \n",
       "38                                34.445410   \n",
       "\n",
       "    Heptadecanoic acid, methyl ester (C17:0)  \\\n",
       "0                                   0.046643   \n",
       "1                                   0.073910   \n",
       "2                                   0.056393   \n",
       "3                                   0.139848   \n",
       "4                                   0.071831   \n",
       "5                                   0.083210   \n",
       "6                                   0.052329   \n",
       "7                                   0.082308   \n",
       "8                                   0.086751   \n",
       "9                                   0.061562   \n",
       "10                                  0.080511   \n",
       "11                                  0.169624   \n",
       "12                                  0.064962   \n",
       "13                                  0.058114   \n",
       "14                                  0.033513   \n",
       "15                                  0.257540   \n",
       "16                                  0.280950   \n",
       "17                                  0.055900   \n",
       "18                                  0.058217   \n",
       "19                                  0.055468   \n",
       "20                                  0.073202   \n",
       "21                                  0.060662   \n",
       "22                                  0.070947   \n",
       "23                                  0.183396   \n",
       "24                                  0.105256   \n",
       "25                                  0.083780   \n",
       "26                                  0.054888   \n",
       "27                                  0.110601   \n",
       "28                                  0.039114   \n",
       "29                                  0.118116   \n",
       "30                                  0.053964   \n",
       "31                                  0.066829   \n",
       "32                                  0.054609   \n",
       "33                                  0.048335   \n",
       "34                                  0.138442   \n",
       "35                                  0.078304   \n",
       "36                                  0.122455   \n",
       "37                                  0.179456   \n",
       "38                                  0.241563   \n",
       "\n",
       "    9,12-Octadecadienoic acid (Z,Z)-, methyl ester (C18:2)  \\\n",
       "0                                            0.964757        \n",
       "1                                            1.432149        \n",
       "2                                            1.317219        \n",
       "3                                           19.300420        \n",
       "4                                            1.496393        \n",
       "5                                            1.725953        \n",
       "6                                            1.198274        \n",
       "7                                            1.120993        \n",
       "8                                            2.290330        \n",
       "9                                            2.411094        \n",
       "10                                           1.620986        \n",
       "11                                           3.823013        \n",
       "12                                           1.780298        \n",
       "13                                           0.152855        \n",
       "14                                           0.050940        \n",
       "15                                           0.412609        \n",
       "16                                           0.505522        \n",
       "17                                           0.118445        \n",
       "18                                           0.062571        \n",
       "19                                           0.344547        \n",
       "20                                           0.201281        \n",
       "21                                           0.029847        \n",
       "22                                           0.282509        \n",
       "23                                           3.406686        \n",
       "24                                           2.183890        \n",
       "25                                           0.309199        \n",
       "26                                           1.557885        \n",
       "27                                           1.438722        \n",
       "28                                           0.630343        \n",
       "29                                           2.968462        \n",
       "30                                           1.517257        \n",
       "31                                           1.256063        \n",
       "32                                           1.404573        \n",
       "33                                           1.389671        \n",
       "34                                           1.257757        \n",
       "35                                           1.526681        \n",
       "36                                           0.222007        \n",
       "37                                           1.127943        \n",
       "38                                           0.923990        \n",
       "\n",
       "    9-Octadecenoic acid, methyl ester, (E)-Elaidic acid (C18:1)  \\\n",
       "0                                            0.026809             \n",
       "1                                            0.040439             \n",
       "2                                            0.052047             \n",
       "3                                            0.142164             \n",
       "4                                            0.053674             \n",
       "5                                            0.026756             \n",
       "6                                            0.017789             \n",
       "7                                            0.044827             \n",
       "8                                            0.036352             \n",
       "9                                            0.087506             \n",
       "10                                           0.049869             \n",
       "11                                           0.156647             \n",
       "12                                           0.048905             \n",
       "13                                           0.046273             \n",
       "14                                           0.022888             \n",
       "15                                           0.050841             \n",
       "16                                           0.035175             \n",
       "17                                           0.046795             \n",
       "18                                           0.033404             \n",
       "19                                           0.020089             \n",
       "20                                           0.064443             \n",
       "21                                           0.021861             \n",
       "22                                           0.089851             \n",
       "23                                           0.108856             \n",
       "24                                           0.072158             \n",
       "25                                           0.097806             \n",
       "26                                           0.261525             \n",
       "27                                           0.111514             \n",
       "28                                           0.028918             \n",
       "29                                           0.198745             \n",
       "30                                           0.194064             \n",
       "31                                           0.074331             \n",
       "32                                           0.111983             \n",
       "33                                           0.196658             \n",
       "34                                           0.358994             \n",
       "35                                           0.253618             \n",
       "36                                           0.023338             \n",
       "37                                           0.029852             \n",
       "38                                           0.041690             \n",
       "\n",
       "    9-Octadecenoic acid (Z)-, methyl ester-Oleic acid (C18:1)  \\\n",
       "0                                            0.201814           \n",
       "1                                            0.306357           \n",
       "2                                            0.391848           \n",
       "3                                            1.070315           \n",
       "4                                            0.404100           \n",
       "5                                            0.201443           \n",
       "6                                            0.133930           \n",
       "7                                            0.337491           \n",
       "8                                            0.273683           \n",
       "9                                            0.659356           \n",
       "10                                           0.375787           \n",
       "11                                           1.179357           \n",
       "12                                           0.368192           \n",
       "13                                           0.348363           \n",
       "14                                           0.172321           \n",
       "15                                           0.383980           \n",
       "16                                           0.264823           \n",
       "17                                           0.352310           \n",
       "18                                           0.251491           \n",
       "19                                           0.151175           \n",
       "20                                           0.485160           \n",
       "21                                           0.164584           \n",
       "22                                           0.676504           \n",
       "23                                           0.819548           \n",
       "24                                           0.543263           \n",
       "25                                           0.736387           \n",
       "26                                           1.968948           \n",
       "27                                           0.839561           \n",
       "28                                           0.217718           \n",
       "29                                           1.496299           \n",
       "30                                           1.461057           \n",
       "31                                           0.559617           \n",
       "32                                           0.843089           \n",
       "33                                           1.480588           \n",
       "34                                           2.702743           \n",
       "35                                           1.909426           \n",
       "36                                           0.175704           \n",
       "37                                           0.224966           \n",
       "38                                           0.313871           \n",
       "\n",
       "    Methyl stearate (C18:0)  \\\n",
       "0                  2.386881   \n",
       "1                  2.925987   \n",
       "2                  1.249498   \n",
       "3                  3.547982   \n",
       "4                  2.699995   \n",
       "5                  2.062003   \n",
       "6                  0.261673   \n",
       "7                  3.536433   \n",
       "8                  1.606488   \n",
       "9                  2.551690   \n",
       "10                 2.141888   \n",
       "11                 5.950783   \n",
       "12                 2.159138   \n",
       "13                 2.211541   \n",
       "14                 1.851773   \n",
       "15                12.047763   \n",
       "16                14.398533   \n",
       "17                 3.511233   \n",
       "18                 3.752226   \n",
       "19                 2.403277   \n",
       "20                 3.186616   \n",
       "21                 4.138537   \n",
       "22                 4.655792   \n",
       "23                 4.392084   \n",
       "24                 3.448244   \n",
       "25                 5.134445   \n",
       "26                 1.855606   \n",
       "27                 8.472583   \n",
       "28                 2.504495   \n",
       "29                 7.600849   \n",
       "30                 3.310176   \n",
       "31                 1.678457   \n",
       "32                 3.847662   \n",
       "33                 2.247701   \n",
       "34                 9.492585   \n",
       "35                 3.192218   \n",
       "36                 7.776418   \n",
       "37                 1.572524   \n",
       "38                14.876275   \n",
       "\n",
       "    cis-13-Eicosenoic acid, methyl ester-(cis-11-Eicosenoate) (C20:1)  \\\n",
       "0                                            0.002399                   \n",
       "1                                            0.008618                   \n",
       "2                                            0.013378                   \n",
       "3                                            0.029466                   \n",
       "4                                            0.008666                   \n",
       "5                                            0.006559                   \n",
       "6                                            0.020178                   \n",
       "7                                            0.007211                   \n",
       "8                                            0.030486                   \n",
       "9                                            0.013833                   \n",
       "10                                           0.010437                   \n",
       "11                                           0.021471                   \n",
       "12                                           0.003298                   \n",
       "13                                           0.029942                   \n",
       "14                                           0.000914                   \n",
       "15                                           0.159795                   \n",
       "16                                           0.220966                   \n",
       "17                                           0.001222                   \n",
       "18                                           0.011945                   \n",
       "19                                           0.003382                   \n",
       "20                                           0.059690                   \n",
       "21                                           0.031552                   \n",
       "22                                           0.045571                   \n",
       "23                                           0.023066                   \n",
       "24                                           0.009456                   \n",
       "25                                           0.066166                   \n",
       "26                                           0.009431                   \n",
       "27                                           0.012583                   \n",
       "28                                           0.006567                   \n",
       "29                                           0.019967                   \n",
       "30                                           0.008414                   \n",
       "31                                           0.006415                   \n",
       "32                                           0.007667                   \n",
       "33                                           0.010198                   \n",
       "34                                           0.008008                   \n",
       "35                                           0.009826                   \n",
       "36                                           0.123867                   \n",
       "37                                           0.167240                   \n",
       "38                                           0.156949                   \n",
       "\n",
       "    Eicosanoic acid, methyl ester (C20:0)  \\\n",
       "0                                0.075325   \n",
       "1                                0.132105   \n",
       "2                                0.136474   \n",
       "3                                0.308196   \n",
       "4                                0.144470   \n",
       "5                                0.170453   \n",
       "6                                0.057302   \n",
       "7                                0.195654   \n",
       "8                                0.144478   \n",
       "9                                0.165558   \n",
       "10                               0.183641   \n",
       "11                               0.312877   \n",
       "12                               0.079286   \n",
       "13                               0.033968   \n",
       "14                               0.013827   \n",
       "15                               0.205136   \n",
       "16                               0.271040   \n",
       "17                               0.025755   \n",
       "18                               0.031481   \n",
       "19                               0.038607   \n",
       "20                               0.060190   \n",
       "21                               0.037672   \n",
       "22                               0.060096   \n",
       "23                               0.361382   \n",
       "24                               0.151795   \n",
       "25                               0.074054   \n",
       "26                               0.080688   \n",
       "27                               0.123439   \n",
       "28                               0.064839   \n",
       "29                               0.212306   \n",
       "30                               0.113428   \n",
       "31                               0.082178   \n",
       "32                               0.099641   \n",
       "33                               0.202720   \n",
       "34                               0.165109   \n",
       "35                               0.119356   \n",
       "36                               0.117377   \n",
       "37                               0.104574   \n",
       "38                               0.217676   \n",
       "\n",
       "    13-Docosenoic acid, methyl ester (C22:1)  \\\n",
       "0                                   0.002281   \n",
       "1                                   0.005258   \n",
       "2                                   0.003518   \n",
       "3                                   0.010714   \n",
       "4                                   0.007030   \n",
       "5                                   0.006943   \n",
       "6                                   0.004448   \n",
       "7                                   0.009876   \n",
       "8                                   0.007231   \n",
       "9                                   0.007872   \n",
       "10                                  0.005360   \n",
       "11                                  0.008663   \n",
       "12                                  0.001468   \n",
       "13                                  0.000506   \n",
       "14                                  0.000218   \n",
       "15                                  0.012898   \n",
       "16                                  0.011626   \n",
       "17                                  0.000252   \n",
       "18                                  0.000241   \n",
       "19                                  0.003659   \n",
       "20                                  0.001080   \n",
       "21                                  0.000290   \n",
       "22                                  0.000948   \n",
       "23                                  0.011431   \n",
       "24                                  0.006387   \n",
       "25                                  0.008674   \n",
       "26                                  0.001425   \n",
       "27                                  0.004255   \n",
       "28                                  0.002096   \n",
       "29                                  0.010843   \n",
       "30                                  0.002319   \n",
       "31                                  0.001050   \n",
       "32                                  0.001772   \n",
       "33                                  0.002829   \n",
       "34                                  0.001554   \n",
       "35                                  0.001644   \n",
       "36                                  0.003449   \n",
       "37                                  0.004973   \n",
       "38                                  0.009188   \n",
       "\n",
       "    Docosanoic acid, methyl ester (C22:0)  \n",
       "0                                0.115025  \n",
       "1                                0.387401  \n",
       "2                                0.357847  \n",
       "3                                0.698084  \n",
       "4                                0.294197  \n",
       "5                                0.397496  \n",
       "6                                0.080824  \n",
       "7                                0.405877  \n",
       "8                                0.406393  \n",
       "9                                0.407158  \n",
       "10                               0.411410  \n",
       "11                               0.583946  \n",
       "12                               0.164960  \n",
       "13                               0.057171  \n",
       "14                               0.015731  \n",
       "15                               0.302141  \n",
       "16                               0.418724  \n",
       "17                               0.025082  \n",
       "18                               0.025006  \n",
       "19                               0.063524  \n",
       "20                               0.092597  \n",
       "21                               0.041387  \n",
       "22                               0.052786  \n",
       "23                               0.783924  \n",
       "24                               0.257420  \n",
       "25                               0.106245  \n",
       "26                               0.060902  \n",
       "27                               0.070468  \n",
       "28                               0.039767  \n",
       "29                               0.150491  \n",
       "30                               0.088870  \n",
       "31                               0.085896  \n",
       "32                               0.085393  \n",
       "33                               0.169243  \n",
       "34                               0.095967  \n",
       "35                               0.111896  \n",
       "36                               0.141444  \n",
       "37                               0.269199  \n",
       "38                               0.281429  "
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_fattyacids = pd.read_csv(\"C:\\\\Users\\\\sanus\\\\Downloads\\\\Wheat_data\\\\Wheat_lipid\\\\Wheat_Lipids_processed.csv\")\n",
    "df_ex_wheat_fattyacids"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>Decanoic acid, methyl ester (C10:0)</th>\n",
       "      <th>Dodecanoic acid, methyl ester  (C12:0)</th>\n",
       "      <th>Tridecanoic acid, methyl ester  (C13:0)</th>\n",
       "      <th>Methyl myristoleate  (C14:1)</th>\n",
       "      <th>Methyl tetradecanoate  (C14:0)</th>\n",
       "      <th>Pentadecanoic acid, methyl ester  (C15:0)</th>\n",
       "      <th>9-Hexadecenoic acid, methyl ester, (Z)- (C16:1)</th>\n",
       "      <th>Hexadecanoic acid, methyl ester (C16:0)</th>\n",
       "      <th>Heptadecanoic acid, methyl ester (C17:0)</th>\n",
       "      <th>9,12-Octadecadienoic acid (Z,Z)-, methyl ester (C18:2)</th>\n",
       "      <th>9-Octadecenoic acid, methyl ester, (E)-Elaidic acid (C18:1)</th>\n",
       "      <th>9-Octadecenoic acid (Z)-, methyl ester-Oleic acid (C18:1)</th>\n",
       "      <th>Methyl stearate (C18:0)</th>\n",
       "      <th>cis-13-Eicosenoic acid, methyl ester-(cis-11-Eicosenoate) (C20:1)</th>\n",
       "      <th>Eicosanoic acid, methyl ester (C20:0)</th>\n",
       "      <th>13-Docosenoic acid, methyl ester (C22:1)</th>\n",
       "      <th>Docosanoic acid, methyl ester (C22:0)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>0.196647</td>\n",
       "      <td>0.128816</td>\n",
       "      <td>0.004262</td>\n",
       "      <td>0.035066</td>\n",
       "      <td>0.228902</td>\n",
       "      <td>0.029198</td>\n",
       "      <td>1.834819</td>\n",
       "      <td>9.094586</td>\n",
       "      <td>0.082299</td>\n",
       "      <td>3.113991</td>\n",
       "      <td>0.060291</td>\n",
       "      <td>0.454129</td>\n",
       "      <td>2.544649</td>\n",
       "      <td>0.013539</td>\n",
       "      <td>0.161986</td>\n",
       "      <td>0.006205</td>\n",
       "      <td>0.362355</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>0.320271</td>\n",
       "      <td>0.059712</td>\n",
       "      <td>0.004780</td>\n",
       "      <td>0.016268</td>\n",
       "      <td>0.271345</td>\n",
       "      <td>0.093678</td>\n",
       "      <td>0.106502</td>\n",
       "      <td>12.755587</td>\n",
       "      <td>0.100514</td>\n",
       "      <td>1.324720</td>\n",
       "      <td>0.145018</td>\n",
       "      <td>1.091814</td>\n",
       "      <td>5.263658</td>\n",
       "      <td>0.042087</td>\n",
       "      <td>0.131026</td>\n",
       "      <td>0.003646</td>\n",
       "      <td>0.126997</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>0.276450</td>\n",
       "      <td>0.073369</td>\n",
       "      <td>0.004797</td>\n",
       "      <td>0.023418</td>\n",
       "      <td>0.283519</td>\n",
       "      <td>0.049652</td>\n",
       "      <td>0.515170</td>\n",
       "      <td>12.012878</td>\n",
       "      <td>0.105919</td>\n",
       "      <td>0.620069</td>\n",
       "      <td>0.054649</td>\n",
       "      <td>0.411532</td>\n",
       "      <td>5.010159</td>\n",
       "      <td>0.051051</td>\n",
       "      <td>0.105000</td>\n",
       "      <td>0.004478</td>\n",
       "      <td>0.172441</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample  Decanoic acid, methyl ester (C10:0)  \\\n",
       "0   leaf                             0.196647   \n",
       "1   stem                             0.320271   \n",
       "2   root                             0.276450   \n",
       "\n",
       "   Dodecanoic acid, methyl ester  (C12:0)  \\\n",
       "0                                0.128816   \n",
       "1                                0.059712   \n",
       "2                                0.073369   \n",
       "\n",
       "   Tridecanoic acid, methyl ester  (C13:0)  Methyl myristoleate  (C14:1)  \\\n",
       "0                                 0.004262                      0.035066   \n",
       "1                                 0.004780                      0.016268   \n",
       "2                                 0.004797                      0.023418   \n",
       "\n",
       "   Methyl tetradecanoate  (C14:0)  Pentadecanoic acid, methyl ester  (C15:0)  \\\n",
       "0                        0.228902                                   0.029198   \n",
       "1                        0.271345                                   0.093678   \n",
       "2                        0.283519                                   0.049652   \n",
       "\n",
       "   9-Hexadecenoic acid, methyl ester, (Z)- (C16:1)  \\\n",
       "0                                         1.834819   \n",
       "1                                         0.106502   \n",
       "2                                         0.515170   \n",
       "\n",
       "   Hexadecanoic acid, methyl ester (C16:0)  \\\n",
       "0                                 9.094586   \n",
       "1                                12.755587   \n",
       "2                                12.012878   \n",
       "\n",
       "   Heptadecanoic acid, methyl ester (C17:0)  \\\n",
       "0                                  0.082299   \n",
       "1                                  0.100514   \n",
       "2                                  0.105919   \n",
       "\n",
       "   9,12-Octadecadienoic acid (Z,Z)-, methyl ester (C18:2)  \\\n",
       "0                                           3.113991        \n",
       "1                                           1.324720        \n",
       "2                                           0.620069        \n",
       "\n",
       "   9-Octadecenoic acid, methyl ester, (E)-Elaidic acid (C18:1)  \\\n",
       "0                                           0.060291             \n",
       "1                                           0.145018             \n",
       "2                                           0.054649             \n",
       "\n",
       "   9-Octadecenoic acid (Z)-, methyl ester-Oleic acid (C18:1)  \\\n",
       "0                                           0.454129           \n",
       "1                                           1.091814           \n",
       "2                                           0.411532           \n",
       "\n",
       "   Methyl stearate (C18:0)  \\\n",
       "0                 2.544649   \n",
       "1                 5.263658   \n",
       "2                 5.010159   \n",
       "\n",
       "   cis-13-Eicosenoic acid, methyl ester-(cis-11-Eicosenoate) (C20:1)  \\\n",
       "0                                           0.013539                   \n",
       "1                                           0.042087                   \n",
       "2                                           0.051051                   \n",
       "\n",
       "   Eicosanoic acid, methyl ester (C20:0)  \\\n",
       "0                               0.161986   \n",
       "1                               0.131026   \n",
       "2                               0.105000   \n",
       "\n",
       "   13-Docosenoic acid, methyl ester (C22:1)  \\\n",
       "0                                  0.006205   \n",
       "1                                  0.003646   \n",
       "2                                  0.004478   \n",
       "\n",
       "   Docosanoic acid, methyl ester (C22:0)  \n",
       "0                               0.362355  \n",
       "1                               0.126997  \n",
       "2                               0.172441  "
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_fattyacids_processed = pd.DataFrame(data={\"sample\":[\"leaf\",\"stem\",\"root\"]})\n",
    "\n",
    "organTagDict = {\"leaf\":\"L\",\"root\":\"R\",\"stem\":\"S\"}\n",
    "\n",
    "for col in df_ex_wheat_fattyacids.columns[1:]:\n",
    "    tempList = list()\n",
    "    for organ in organTagDict.keys():\n",
    "        organTag = organTagDict[organ]\n",
    "        temp = df_ex_wheat_fattyacids[df_ex_wheat_fattyacids[\"Sample\"].str.contains(organTag)][col]\n",
    "        tempList.append(sum(temp)/len(temp))\n",
    "    df_ex_wheat_fattyacids_processed[col]=tempList\n",
    "\n",
    "df_ex_wheat_fattyacids_processed\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sample</th>\n",
       "      <th>mass (mg/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>R3</td>\n",
       "      <td>1.305556</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>R4</td>\n",
       "      <td>2.010526</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>R5</td>\n",
       "      <td>1.427481</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>R8</td>\n",
       "      <td>1.359712</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>R9</td>\n",
       "      <td>1.989247</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>R11</td>\n",
       "      <td>0.678967</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>R12</td>\n",
       "      <td>0.812766</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>R16</td>\n",
       "      <td>0.734848</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>R19</td>\n",
       "      <td>1.294521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>R20</td>\n",
       "      <td>1.143750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>R21</td>\n",
       "      <td>1.010638</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>R30</td>\n",
       "      <td>1.358779</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>R31</td>\n",
       "      <td>0.824268</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>S3</td>\n",
       "      <td>0.399573</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>S4</td>\n",
       "      <td>0.433180</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>S5</td>\n",
       "      <td>0.547988</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>S8</td>\n",
       "      <td>0.339858</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>S9</td>\n",
       "      <td>0.593651</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>S11</td>\n",
       "      <td>0.348881</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>S12</td>\n",
       "      <td>0.337687</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>S16</td>\n",
       "      <td>0.629032</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>S19</td>\n",
       "      <td>0.692857</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>S20</td>\n",
       "      <td>0.490654</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>S21</td>\n",
       "      <td>0.532609</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>S30</td>\n",
       "      <td>0.547009</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>S31</td>\n",
       "      <td>0.378378</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>L3</td>\n",
       "      <td>0.840336</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>L4</td>\n",
       "      <td>0.937198</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>L5</td>\n",
       "      <td>0.706294</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>L8</td>\n",
       "      <td>0.836820</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>L9</td>\n",
       "      <td>0.714286</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>L11</td>\n",
       "      <td>0.705882</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>L12</td>\n",
       "      <td>0.909091</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>L16</td>\n",
       "      <td>0.751825</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>L19</td>\n",
       "      <td>0.775194</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>L20</td>\n",
       "      <td>0.692308</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>L21</td>\n",
       "      <td>0.975610</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>L30</td>\n",
       "      <td>0.950450</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>L31</td>\n",
       "      <td>1.143646</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sample  mass (mg/gDW)\n",
       "0      R3       1.305556\n",
       "1      R4       2.010526\n",
       "2      R5       1.427481\n",
       "3      R8       1.359712\n",
       "4      R9       1.989247\n",
       "5     R11       0.678967\n",
       "6     R12       0.812766\n",
       "7     R16       0.734848\n",
       "8     R19       1.294521\n",
       "9     R20       1.143750\n",
       "10    R21       1.010638\n",
       "11    R30       1.358779\n",
       "12    R31       0.824268\n",
       "13     S3       0.399573\n",
       "14     S4       0.433180\n",
       "15     S5       0.547988\n",
       "16     S8       0.339858\n",
       "17     S9       0.593651\n",
       "18    S11       0.348881\n",
       "19    S12       0.337687\n",
       "20    S16       0.629032\n",
       "21    S19       0.692857\n",
       "22    S20       0.490654\n",
       "23    S21       0.532609\n",
       "24    S30       0.547009\n",
       "25    S31       0.378378\n",
       "26     L3       0.840336\n",
       "27     L4       0.937198\n",
       "28     L5       0.706294\n",
       "29     L8       0.836820\n",
       "30     L9       0.714286\n",
       "31    L11       0.705882\n",
       "32    L12       0.909091\n",
       "33    L16       0.751825\n",
       "34    L19       0.775194\n",
       "35    L20       0.692308\n",
       "36    L21       0.975610\n",
       "37    L30       0.950450\n",
       "38    L31       1.143646"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_lipid = pd.read_csv(\"C:\\\\Users\\\\sanus\\\\Downloads\\\\Wheat_data\\\\Wheat_lipid\\\\Total_lipids_processed.csv\")\n",
    "df_ex_wheat_lipid"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>mass (mg/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>0.841457</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>1.227005</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>0.482412</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample  mass (mg/gDW)\n",
       "0   leaf       0.841457\n",
       "1   stem       1.227005\n",
       "2   root       0.482412"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_lipid_processed = pd.DataFrame(data={\"sample\":[\"leaf\",\"stem\",\"root\"]})\n",
    "\n",
    "organTagDict = {\"leaf\":\"L\",\"root\":\"R\",\"stem\":\"S\"}\n",
    "\n",
    "for col in df_ex_wheat_lipid.columns[1:]:\n",
    "    tempList = list()\n",
    "    for organ in organTagDict.keys():\n",
    "        organTag = organTagDict[organ]\n",
    "        temp = df_ex_wheat_lipid[df_ex_wheat_lipid[\"Sample\"].str.contains(organTag)][col]\n",
    "        tempList.append(sum(temp)/len(temp))\n",
    "    df_ex_wheat_lipid_processed[col]=tempList\n",
    "\n",
    "df_ex_wheat_lipid_processed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sample</th>\n",
       "      <th>A (ng/mgDW)</th>\n",
       "      <th>B (ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>R3</td>\n",
       "      <td>9367.3868</td>\n",
       "      <td>7756.8888</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>R4</td>\n",
       "      <td>4410.5419</td>\n",
       "      <td>3457.0281</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>R5</td>\n",
       "      <td>6085.5619</td>\n",
       "      <td>4255.5812</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>R8</td>\n",
       "      <td>9614.9610</td>\n",
       "      <td>7827.0445</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>R9</td>\n",
       "      <td>6721.0454</td>\n",
       "      <td>5795.9479</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>R11</td>\n",
       "      <td>6004.7720</td>\n",
       "      <td>4692.8030</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>R12</td>\n",
       "      <td>7215.9711</td>\n",
       "      <td>5842.2771</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>R16</td>\n",
       "      <td>5657.9814</td>\n",
       "      <td>4257.2199</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>R19</td>\n",
       "      <td>4632.9668</td>\n",
       "      <td>3507.3003</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>R20</td>\n",
       "      <td>3757.4913</td>\n",
       "      <td>2828.4451</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>R21</td>\n",
       "      <td>7320.6561</td>\n",
       "      <td>5953.4306</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>R30</td>\n",
       "      <td>4294.2838</td>\n",
       "      <td>3584.9858</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>R31</td>\n",
       "      <td>5087.2494</td>\n",
       "      <td>4255.2311</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>S3</td>\n",
       "      <td>5880.3761</td>\n",
       "      <td>3976.0761</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>S4</td>\n",
       "      <td>4631.8279</td>\n",
       "      <td>3622.8018</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>S5</td>\n",
       "      <td>5272.4622</td>\n",
       "      <td>3674.2400</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>S8</td>\n",
       "      <td>3827.0598</td>\n",
       "      <td>3070.9671</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>S9</td>\n",
       "      <td>8548.4972</td>\n",
       "      <td>6586.1648</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>S11</td>\n",
       "      <td>7413.2698</td>\n",
       "      <td>6159.3558</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>S12</td>\n",
       "      <td>5887.9016</td>\n",
       "      <td>4681.1521</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>S16</td>\n",
       "      <td>7763.1586</td>\n",
       "      <td>6123.8288</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>S19</td>\n",
       "      <td>8983.7605</td>\n",
       "      <td>6313.9211</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>S20</td>\n",
       "      <td>9457.5807</td>\n",
       "      <td>7691.2405</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>S21</td>\n",
       "      <td>10251.1183</td>\n",
       "      <td>8353.6177</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>S30</td>\n",
       "      <td>8429.1677</td>\n",
       "      <td>6427.2516</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>S31</td>\n",
       "      <td>6537.4862</td>\n",
       "      <td>6036.9778</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>L3</td>\n",
       "      <td>8030.1932</td>\n",
       "      <td>6303.2575</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>L4</td>\n",
       "      <td>15730.0175</td>\n",
       "      <td>12989.7831</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>L5</td>\n",
       "      <td>21855.1482</td>\n",
       "      <td>17353.0670</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>L8</td>\n",
       "      <td>6394.1937</td>\n",
       "      <td>4649.0642</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>L9</td>\n",
       "      <td>10986.0356</td>\n",
       "      <td>8468.0808</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>L11</td>\n",
       "      <td>16341.2487</td>\n",
       "      <td>12400.5887</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>L12</td>\n",
       "      <td>9728.9559</td>\n",
       "      <td>7816.9284</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>L16</td>\n",
       "      <td>13116.4937</td>\n",
       "      <td>9196.6708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>L19</td>\n",
       "      <td>20731.7092</td>\n",
       "      <td>14581.8606</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>L20</td>\n",
       "      <td>25249.3303</td>\n",
       "      <td>17239.3555</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>L21</td>\n",
       "      <td>25344.6685</td>\n",
       "      <td>11949.7510</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>L30</td>\n",
       "      <td>15404.7358</td>\n",
       "      <td>11080.0060</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>L31</td>\n",
       "      <td>16899.0560</td>\n",
       "      <td>11791.0991</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sample  A (ng/mgDW)  B (ng/mgDW)\n",
       "0      R3    9367.3868    7756.8888\n",
       "1      R4    4410.5419    3457.0281\n",
       "2      R5    6085.5619    4255.5812\n",
       "3      R8    9614.9610    7827.0445\n",
       "4      R9    6721.0454    5795.9479\n",
       "5     R11    6004.7720    4692.8030\n",
       "6     R12    7215.9711    5842.2771\n",
       "7     R16    5657.9814    4257.2199\n",
       "8     R19    4632.9668    3507.3003\n",
       "9     R20    3757.4913    2828.4451\n",
       "10    R21    7320.6561    5953.4306\n",
       "11    R30    4294.2838    3584.9858\n",
       "12    R31    5087.2494    4255.2311\n",
       "13     S3    5880.3761    3976.0761\n",
       "14     S4    4631.8279    3622.8018\n",
       "15     S5    5272.4622    3674.2400\n",
       "16     S8    3827.0598    3070.9671\n",
       "17     S9    8548.4972    6586.1648\n",
       "18    S11    7413.2698    6159.3558\n",
       "19    S12    5887.9016    4681.1521\n",
       "20    S16    7763.1586    6123.8288\n",
       "21    S19    8983.7605    6313.9211\n",
       "22    S20    9457.5807    7691.2405\n",
       "23    S21   10251.1183    8353.6177\n",
       "24    S30    8429.1677    6427.2516\n",
       "25    S31    6537.4862    6036.9778\n",
       "26     L3    8030.1932    6303.2575\n",
       "27     L4   15730.0175   12989.7831\n",
       "28     L5   21855.1482   17353.0670\n",
       "29     L8    6394.1937    4649.0642\n",
       "30     L9   10986.0356    8468.0808\n",
       "31    L11   16341.2487   12400.5887\n",
       "32    L12    9728.9559    7816.9284\n",
       "33    L16   13116.4937    9196.6708\n",
       "34    L19   20731.7092   14581.8606\n",
       "35    L20   25249.3303   17239.3555\n",
       "36    L21   25344.6685   11949.7510\n",
       "37    L30   15404.7358   11080.0060\n",
       "38    L31   16899.0560   11791.0991"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_starch = pd.DataFrame()\n",
    "df_ex_wheat_starch[\"Sample\"]=[\"R3\",\"R4\",\"R5\",\"R8\",\"R9\",\"R11\",\"R12\",\"R16\",\"R19\",\"R20\",\"R21\",\"R30\",\"R31\",\n",
    "                              \"S3\",\"S4\",\"S5\",\"S8\",\"S9\",\"S11\",\"S12\",\"S16\",\"S19\",\"S20\",\"S21\",\"S30\",\"S31\",\n",
    "                              \"L3\",\"L4\",\"L5\",\"L8\",\"L9\",\"L11\",\"L12\",\"L16\",\"L19\",\"L20\",\"L21\",\"L30\",\"L31\"]\n",
    "df_ex_wheat_starch[\"A (ng/mgDW)\"]=[9367.3868,4410.5419,6085.5619,9614.9610,6721.0454,6004.7720,7215.9711,\n",
    "                                   5657.9814,4632.9668,3757.4913,7320.6561,4294.2838,5087.2494,5880.3761,\n",
    "                                   4631.8279,5272.4622,3827.0598,8548.4972,7413.2698,5887.9016,7763.1586,\n",
    "                                   8983.7605,9457.5807,10251.1183,8429.1677,6537.4862,8030.1932,15730.0175,\n",
    "                                   21855.1482,6394.1937,10986.0356,16341.2487,9728.9559,13116.4937,20731.7092,\n",
    "                                   25249.3303,25344.6685,15404.7358,16899.0560]\n",
    "df_ex_wheat_starch[\"B (ng/mgDW)\"]=[7756.8888,3457.0281,4255.5812,7827.0445,5795.9479,4692.8030,5842.2771,\n",
    "                                   4257.2199,3507.3003,2828.4451,5953.4306,3584.9858,4255.2311,3976.0761,\n",
    "                                   3622.8018,3674.2400,3070.9671,6586.1648,6159.3558,4681.1521,6123.8288,\n",
    "                                   6313.9211,7691.2405,8353.6177,6427.2516,6036.9778,6303.2575,12989.7831,\n",
    "                                   17353.0670,4649.0642,8468.0808,12400.5887,7816.9284,9196.6708,14581.8606,\n",
    "                                   17239.3555,11949.7510,11080.0060,11791.0991]\n",
    "df_ex_wheat_starch"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>A (ng/mgDW)</th>\n",
       "      <th>B (ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>15831.675869</td>\n",
       "      <td>11216.885592</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>6166.989915</td>\n",
       "      <td>4924.167954</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>7144.897431</td>\n",
       "      <td>5593.661169</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample   A (ng/mgDW)   B (ng/mgDW)\n",
       "0   leaf  15831.675869  11216.885592\n",
       "1   stem   6166.989915   4924.167954\n",
       "2   root   7144.897431   5593.661169"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_starch_processed = pd.DataFrame(data={\"sample\":[\"leaf\",\"stem\",\"root\"]})\n",
    "\n",
    "organTagDict = {\"leaf\":\"L\",\"root\":\"R\",\"stem\":\"S\"}\n",
    "\n",
    "for col in df_ex_wheat_starch.columns[1:]:\n",
    "    tempList = list()\n",
    "    for organ in organTagDict.keys():\n",
    "        organTag = organTagDict[organ]\n",
    "        temp = df_ex_wheat_starch[df_ex_wheat_starch[\"Sample\"].str.contains(organTag)][col]\n",
    "        tempList.append(sum(temp)/len(temp))\n",
    "    df_ex_wheat_starch_processed[col]=tempList\n",
    "\n",
    "df_ex_wheat_starch_processed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sample</th>\n",
       "      <th>pALA</th>\n",
       "      <th>pGLY</th>\n",
       "      <th>pVAL</th>\n",
       "      <th>pLEU</th>\n",
       "      <th>pILE</th>\n",
       "      <th>pPRO</th>\n",
       "      <th>pDGLT</th>\n",
       "      <th>pMET</th>\n",
       "      <th>pSER</th>\n",
       "      <th>pTHR</th>\n",
       "      <th>pPHE</th>\n",
       "      <th>pASP</th>\n",
       "      <th>pCYS</th>\n",
       "      <th>pGLT</th>\n",
       "      <th>pASN</th>\n",
       "      <th>pLYS</th>\n",
       "      <th>pTYR</th>\n",
       "      <th>pTRP</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>L3</td>\n",
       "      <td>4.104972e+05</td>\n",
       "      <td>1.985235e+05</td>\n",
       "      <td>3.519908e+05</td>\n",
       "      <td>5.721932e+05</td>\n",
       "      <td>281709.1130</td>\n",
       "      <td>2.217099e+05</td>\n",
       "      <td>713.9320</td>\n",
       "      <td>17474.9987</td>\n",
       "      <td>9.756030e+04</td>\n",
       "      <td>3.259369e+05</td>\n",
       "      <td>46693.4118</td>\n",
       "      <td>1.569554e+02</td>\n",
       "      <td>240.5650</td>\n",
       "      <td>2.196475e+02</td>\n",
       "      <td>116.0514</td>\n",
       "      <td>5.422812e+02</td>\n",
       "      <td>149.3918</td>\n",
       "      <td>2388.2962</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>L4</td>\n",
       "      <td>5.134789e+05</td>\n",
       "      <td>3.552669e+05</td>\n",
       "      <td>3.519218e+05</td>\n",
       "      <td>6.704880e+05</td>\n",
       "      <td>298671.4289</td>\n",
       "      <td>1.455480e+05</td>\n",
       "      <td>56572.0316</td>\n",
       "      <td>10593.5677</td>\n",
       "      <td>3.189708e+05</td>\n",
       "      <td>3.772945e+05</td>\n",
       "      <td>283119.2843</td>\n",
       "      <td>5.505026e+05</td>\n",
       "      <td>558.2740</td>\n",
       "      <td>5.240105e+05</td>\n",
       "      <td>444.1014</td>\n",
       "      <td>5.220032e+02</td>\n",
       "      <td>2308.7607</td>\n",
       "      <td>1696.6465</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>L5</td>\n",
       "      <td>2.384781e+05</td>\n",
       "      <td>2.285105e+05</td>\n",
       "      <td>2.111672e+05</td>\n",
       "      <td>3.131462e+05</td>\n",
       "      <td>187473.3228</td>\n",
       "      <td>2.464843e+05</td>\n",
       "      <td>34254.7908</td>\n",
       "      <td>31963.1363</td>\n",
       "      <td>1.924039e+05</td>\n",
       "      <td>4.382238e+05</td>\n",
       "      <td>183192.6154</td>\n",
       "      <td>2.615364e+05</td>\n",
       "      <td>428.6929</td>\n",
       "      <td>2.321713e+05</td>\n",
       "      <td>688.4256</td>\n",
       "      <td>7.321997e+02</td>\n",
       "      <td>34191.0394</td>\n",
       "      <td>464.3586</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>L8</td>\n",
       "      <td>6.030057e+04</td>\n",
       "      <td>5.887294e+04</td>\n",
       "      <td>6.208598e+04</td>\n",
       "      <td>8.072118e+04</td>\n",
       "      <td>53042.4232</td>\n",
       "      <td>1.296879e+05</td>\n",
       "      <td>21140.4408</td>\n",
       "      <td>21682.4643</td>\n",
       "      <td>5.495926e+04</td>\n",
       "      <td>2.189841e+05</td>\n",
       "      <td>67593.2077</td>\n",
       "      <td>7.594345e+04</td>\n",
       "      <td>385.2305</td>\n",
       "      <td>6.531024e+04</td>\n",
       "      <td>543.5005</td>\n",
       "      <td>1.660638e+05</td>\n",
       "      <td>42669.6251</td>\n",
       "      <td>171.8568</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>L9</td>\n",
       "      <td>5.786878e+05</td>\n",
       "      <td>5.628771e+05</td>\n",
       "      <td>5.276255e+05</td>\n",
       "      <td>7.627759e+05</td>\n",
       "      <td>466770.0700</td>\n",
       "      <td>5.568791e+05</td>\n",
       "      <td>114704.3048</td>\n",
       "      <td>75984.9615</td>\n",
       "      <td>4.930567e+05</td>\n",
       "      <td>1.177619e+06</td>\n",
       "      <td>511452.3724</td>\n",
       "      <td>6.857201e+05</td>\n",
       "      <td>1413.7595</td>\n",
       "      <td>6.043647e+05</td>\n",
       "      <td>4430.4420</td>\n",
       "      <td>1.304311e+05</td>\n",
       "      <td>199369.6520</td>\n",
       "      <td>4542.7870</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>L11</td>\n",
       "      <td>7.206998e+05</td>\n",
       "      <td>5.838277e+05</td>\n",
       "      <td>5.281395e+05</td>\n",
       "      <td>9.469614e+05</td>\n",
       "      <td>462323.6131</td>\n",
       "      <td>4.136529e+05</td>\n",
       "      <td>65212.5784</td>\n",
       "      <td>47466.1654</td>\n",
       "      <td>4.762067e+05</td>\n",
       "      <td>8.786169e+05</td>\n",
       "      <td>432181.1540</td>\n",
       "      <td>7.096079e+05</td>\n",
       "      <td>867.6039</td>\n",
       "      <td>6.433583e+05</td>\n",
       "      <td>1283.4528</td>\n",
       "      <td>5.942457e+02</td>\n",
       "      <td>2889.1243</td>\n",
       "      <td>680.8918</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>L12</td>\n",
       "      <td>3.029121e+05</td>\n",
       "      <td>2.433313e+05</td>\n",
       "      <td>2.111959e+05</td>\n",
       "      <td>3.824959e+05</td>\n",
       "      <td>181064.4531</td>\n",
       "      <td>9.345253e+04</td>\n",
       "      <td>38217.3921</td>\n",
       "      <td>11517.0509</td>\n",
       "      <td>1.888259e+05</td>\n",
       "      <td>2.836188e+05</td>\n",
       "      <td>172433.3513</td>\n",
       "      <td>3.121859e+05</td>\n",
       "      <td>189.4703</td>\n",
       "      <td>3.268568e+05</td>\n",
       "      <td>334.1129</td>\n",
       "      <td>5.677229e+02</td>\n",
       "      <td>4941.3438</td>\n",
       "      <td>2425.0015</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>L16</td>\n",
       "      <td>4.480183e+05</td>\n",
       "      <td>4.238090e+05</td>\n",
       "      <td>3.519829e+05</td>\n",
       "      <td>5.877600e+05</td>\n",
       "      <td>313495.7920</td>\n",
       "      <td>3.857215e+05</td>\n",
       "      <td>68261.2516</td>\n",
       "      <td>35053.2288</td>\n",
       "      <td>3.602159e+05</td>\n",
       "      <td>7.176005e+05</td>\n",
       "      <td>325422.8083</td>\n",
       "      <td>5.360363e+05</td>\n",
       "      <td>740.2403</td>\n",
       "      <td>4.810445e+05</td>\n",
       "      <td>2502.5228</td>\n",
       "      <td>4.888910e+04</td>\n",
       "      <td>115330.3556</td>\n",
       "      <td>1914.5265</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>L20</td>\n",
       "      <td>1.255995e+05</td>\n",
       "      <td>1.227214e+05</td>\n",
       "      <td>1.055627e+05</td>\n",
       "      <td>1.654152e+05</td>\n",
       "      <td>93432.3356</td>\n",
       "      <td>1.515813e+05</td>\n",
       "      <td>29233.1214</td>\n",
       "      <td>20036.4916</td>\n",
       "      <td>1.125534e+05</td>\n",
       "      <td>2.921236e+05</td>\n",
       "      <td>112377.7297</td>\n",
       "      <td>1.553324e+05</td>\n",
       "      <td>408.0122</td>\n",
       "      <td>1.364161e+05</td>\n",
       "      <td>972.3393</td>\n",
       "      <td>1.781982e+05</td>\n",
       "      <td>63057.1607</td>\n",
       "      <td>317.7952</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>L21</td>\n",
       "      <td>2.854191e+05</td>\n",
       "      <td>2.606788e+05</td>\n",
       "      <td>2.111484e+05</td>\n",
       "      <td>3.786607e+05</td>\n",
       "      <td>185880.1384</td>\n",
       "      <td>2.350688e+05</td>\n",
       "      <td>53217.3393</td>\n",
       "      <td>25983.8149</td>\n",
       "      <td>2.477909e+05</td>\n",
       "      <td>4.846901e+05</td>\n",
       "      <td>209170.6550</td>\n",
       "      <td>3.568340e+05</td>\n",
       "      <td>575.2390</td>\n",
       "      <td>3.263412e+05</td>\n",
       "      <td>1684.0281</td>\n",
       "      <td>1.628692e+05</td>\n",
       "      <td>110701.9940</td>\n",
       "      <td>424.6741</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>R3</td>\n",
       "      <td>9.751137e+05</td>\n",
       "      <td>6.802158e+05</td>\n",
       "      <td>5.276113e+05</td>\n",
       "      <td>9.266216e+05</td>\n",
       "      <td>428129.7586</td>\n",
       "      <td>1.569017e+06</td>\n",
       "      <td>162245.5603</td>\n",
       "      <td>21423.9251</td>\n",
       "      <td>9.655305e+05</td>\n",
       "      <td>2.122379e+06</td>\n",
       "      <td>389887.0734</td>\n",
       "      <td>1.432498e+06</td>\n",
       "      <td>3301.4559</td>\n",
       "      <td>1.253202e+06</td>\n",
       "      <td>1720.7199</td>\n",
       "      <td>4.468894e+03</td>\n",
       "      <td>66114.5439</td>\n",
       "      <td>18712.9036</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>R4</td>\n",
       "      <td>2.091718e+06</td>\n",
       "      <td>1.449422e+06</td>\n",
       "      <td>1.057402e+06</td>\n",
       "      <td>1.790415e+06</td>\n",
       "      <td>849131.8394</td>\n",
       "      <td>2.602802e+06</td>\n",
       "      <td>518141.8008</td>\n",
       "      <td>97885.0527</td>\n",
       "      <td>1.861776e+06</td>\n",
       "      <td>1.879868e+06</td>\n",
       "      <td>734273.2786</td>\n",
       "      <td>2.885712e+06</td>\n",
       "      <td>3822.7765</td>\n",
       "      <td>2.645737e+06</td>\n",
       "      <td>3548.5817</td>\n",
       "      <td>1.485385e+04</td>\n",
       "      <td>167336.9389</td>\n",
       "      <td>88875.0458</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>R5</td>\n",
       "      <td>-1.185889e+06</td>\n",
       "      <td>-7.214851e+05</td>\n",
       "      <td>-5.281487e+05</td>\n",
       "      <td>-8.808872e+05</td>\n",
       "      <td>-414967.9342</td>\n",
       "      <td>-6.484729e+05</td>\n",
       "      <td>-379837.1045</td>\n",
       "      <td>-30718.7284</td>\n",
       "      <td>-8.328655e+05</td>\n",
       "      <td>-4.029428e+05</td>\n",
       "      <td>-323411.1949</td>\n",
       "      <td>-1.308750e+06</td>\n",
       "      <td>-6193.8221</td>\n",
       "      <td>-1.196438e+06</td>\n",
       "      <td>-35972.9355</td>\n",
       "      <td>-3.401676e+04</td>\n",
       "      <td>-48334.5453</td>\n",
       "      <td>-33154.8843</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>R8</td>\n",
       "      <td>2.224863e+06</td>\n",
       "      <td>1.511025e+06</td>\n",
       "      <td>1.055625e+06</td>\n",
       "      <td>1.810432e+06</td>\n",
       "      <td>843871.5554</td>\n",
       "      <td>2.594112e+06</td>\n",
       "      <td>636082.2059</td>\n",
       "      <td>95730.3557</td>\n",
       "      <td>1.973193e+06</td>\n",
       "      <td>1.300238e+06</td>\n",
       "      <td>785918.9535</td>\n",
       "      <td>3.186805e+06</td>\n",
       "      <td>8006.3503</td>\n",
       "      <td>2.864448e+06</td>\n",
       "      <td>47122.6037</td>\n",
       "      <td>3.759746e+04</td>\n",
       "      <td>208341.8930</td>\n",
       "      <td>191245.8410</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>R9</td>\n",
       "      <td>2.564266e+05</td>\n",
       "      <td>1.769278e+05</td>\n",
       "      <td>1.173318e+05</td>\n",
       "      <td>2.116956e+05</td>\n",
       "      <td>94530.9548</td>\n",
       "      <td>2.729560e+05</td>\n",
       "      <td>71213.1271</td>\n",
       "      <td>8316.2174</td>\n",
       "      <td>2.208827e+05</td>\n",
       "      <td>1.517994e+05</td>\n",
       "      <td>86766.5607</td>\n",
       "      <td>3.537693e+05</td>\n",
       "      <td>955.8828</td>\n",
       "      <td>3.221518e+05</td>\n",
       "      <td>388.9885</td>\n",
       "      <td>4.823663e+03</td>\n",
       "      <td>22419.2491</td>\n",
       "      <td>20892.5566</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>R11</td>\n",
       "      <td>3.252568e+05</td>\n",
       "      <td>1.916660e+05</td>\n",
       "      <td>1.508377e+05</td>\n",
       "      <td>2.598235e+05</td>\n",
       "      <td>122015.9020</td>\n",
       "      <td>3.253616e+05</td>\n",
       "      <td>76538.9158</td>\n",
       "      <td>13258.6879</td>\n",
       "      <td>2.530462e+05</td>\n",
       "      <td>1.525521e+05</td>\n",
       "      <td>106063.8262</td>\n",
       "      <td>3.815491e+05</td>\n",
       "      <td>2434.9453</td>\n",
       "      <td>3.906366e+05</td>\n",
       "      <td>10749.7176</td>\n",
       "      <td>3.419135e+03</td>\n",
       "      <td>26789.2497</td>\n",
       "      <td>28107.5055</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>R12</td>\n",
       "      <td>6.391921e+05</td>\n",
       "      <td>4.871195e+05</td>\n",
       "      <td>3.517941e+05</td>\n",
       "      <td>6.071132e+05</td>\n",
       "      <td>301520.8850</td>\n",
       "      <td>9.070300e+05</td>\n",
       "      <td>156237.6535</td>\n",
       "      <td>89311.2363</td>\n",
       "      <td>6.253991e+05</td>\n",
       "      <td>1.352298e+06</td>\n",
       "      <td>275210.0205</td>\n",
       "      <td>9.594684e+05</td>\n",
       "      <td>2606.6730</td>\n",
       "      <td>9.402818e+05</td>\n",
       "      <td>11780.6581</td>\n",
       "      <td>1.065214e+05</td>\n",
       "      <td>78470.1823</td>\n",
       "      <td>16616.9049</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>R16</td>\n",
       "      <td>5.718892e+05</td>\n",
       "      <td>4.830214e+05</td>\n",
       "      <td>3.515703e+05</td>\n",
       "      <td>5.408262e+05</td>\n",
       "      <td>285412.3421</td>\n",
       "      <td>8.344213e+05</td>\n",
       "      <td>127869.9502</td>\n",
       "      <td>42911.9404</td>\n",
       "      <td>5.444494e+05</td>\n",
       "      <td>8.931430e+05</td>\n",
       "      <td>242244.7267</td>\n",
       "      <td>8.695760e+05</td>\n",
       "      <td>2442.2145</td>\n",
       "      <td>8.212952e+05</td>\n",
       "      <td>890.7216</td>\n",
       "      <td>8.753332e+04</td>\n",
       "      <td>58801.4202</td>\n",
       "      <td>6132.1997</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>R21</td>\n",
       "      <td>2.963366e+05</td>\n",
       "      <td>1.930831e+05</td>\n",
       "      <td>1.507795e+05</td>\n",
       "      <td>2.451555e+05</td>\n",
       "      <td>125382.3668</td>\n",
       "      <td>2.088132e+05</td>\n",
       "      <td>88187.9451</td>\n",
       "      <td>5768.3502</td>\n",
       "      <td>2.251952e+05</td>\n",
       "      <td>1.381539e+05</td>\n",
       "      <td>101111.7336</td>\n",
       "      <td>4.036385e+05</td>\n",
       "      <td>2081.5554</td>\n",
       "      <td>4.024791e+05</td>\n",
       "      <td>7966.2263</td>\n",
       "      <td>6.261072e+03</td>\n",
       "      <td>25481.6727</td>\n",
       "      <td>1040.6827</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>R31</td>\n",
       "      <td>2.344426e+06</td>\n",
       "      <td>1.933191e+06</td>\n",
       "      <td>1.055188e+06</td>\n",
       "      <td>1.701390e+06</td>\n",
       "      <td>848525.6457</td>\n",
       "      <td>1.242461e+06</td>\n",
       "      <td>595532.2542</td>\n",
       "      <td>139857.2068</td>\n",
       "      <td>2.014644e+06</td>\n",
       "      <td>1.407806e+06</td>\n",
       "      <td>665883.2092</td>\n",
       "      <td>3.520022e+06</td>\n",
       "      <td>16092.8169</td>\n",
       "      <td>3.447968e+06</td>\n",
       "      <td>51877.7112</td>\n",
       "      <td>9.471123e+05</td>\n",
       "      <td>210230.4484</td>\n",
       "      <td>14890.3038</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>S3</td>\n",
       "      <td>1.689463e+06</td>\n",
       "      <td>1.469622e+06</td>\n",
       "      <td>1.056248e+06</td>\n",
       "      <td>1.852768e+06</td>\n",
       "      <td>897564.3640</td>\n",
       "      <td>6.085710e+05</td>\n",
       "      <td>466593.4472</td>\n",
       "      <td>53846.8691</td>\n",
       "      <td>1.378688e+06</td>\n",
       "      <td>1.478960e+06</td>\n",
       "      <td>917293.2949</td>\n",
       "      <td>2.464740e+06</td>\n",
       "      <td>2372.4104</td>\n",
       "      <td>2.660476e+06</td>\n",
       "      <td>7782.0261</td>\n",
       "      <td>8.881394e+05</td>\n",
       "      <td>388310.9369</td>\n",
       "      <td>5502.8772</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>S4</td>\n",
       "      <td>4.147841e+05</td>\n",
       "      <td>3.127192e+05</td>\n",
       "      <td>2.640128e+05</td>\n",
       "      <td>4.678808e+05</td>\n",
       "      <td>227603.8246</td>\n",
       "      <td>2.189230e+05</td>\n",
       "      <td>87787.9685</td>\n",
       "      <td>38943.0067</td>\n",
       "      <td>3.453825e+05</td>\n",
       "      <td>4.044869e+05</td>\n",
       "      <td>238042.4256</td>\n",
       "      <td>5.862396e+05</td>\n",
       "      <td>808.7921</td>\n",
       "      <td>6.768538e+05</td>\n",
       "      <td>1999.8036</td>\n",
       "      <td>3.812617e+05</td>\n",
       "      <td>103172.8107</td>\n",
       "      <td>1340.7545</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>S5</td>\n",
       "      <td>3.269460e+05</td>\n",
       "      <td>2.716447e+05</td>\n",
       "      <td>2.111936e+05</td>\n",
       "      <td>3.608529e+05</td>\n",
       "      <td>182668.5843</td>\n",
       "      <td>1.354602e+05</td>\n",
       "      <td>95854.3691</td>\n",
       "      <td>24546.3353</td>\n",
       "      <td>2.714281e+05</td>\n",
       "      <td>3.613458e+05</td>\n",
       "      <td>190719.6903</td>\n",
       "      <td>4.851112e+05</td>\n",
       "      <td>771.1353</td>\n",
       "      <td>5.536316e+05</td>\n",
       "      <td>2169.5871</td>\n",
       "      <td>3.573209e+05</td>\n",
       "      <td>82838.6696</td>\n",
       "      <td>773.9325</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>S8</td>\n",
       "      <td>4.096582e+05</td>\n",
       "      <td>3.270470e+05</td>\n",
       "      <td>2.632717e+05</td>\n",
       "      <td>4.486430e+05</td>\n",
       "      <td>230378.2538</td>\n",
       "      <td>1.732873e+05</td>\n",
       "      <td>101629.3096</td>\n",
       "      <td>23034.9172</td>\n",
       "      <td>3.449707e+05</td>\n",
       "      <td>3.611160e+05</td>\n",
       "      <td>218974.5607</td>\n",
       "      <td>6.079073e+05</td>\n",
       "      <td>902.3313</td>\n",
       "      <td>6.661663e+05</td>\n",
       "      <td>1950.6933</td>\n",
       "      <td>2.297047e+05</td>\n",
       "      <td>85525.4720</td>\n",
       "      <td>914.9703</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>S9</td>\n",
       "      <td>5.646566e+05</td>\n",
       "      <td>4.427371e+05</td>\n",
       "      <td>3.521251e+05</td>\n",
       "      <td>6.358435e+05</td>\n",
       "      <td>304749.7724</td>\n",
       "      <td>2.343089e+05</td>\n",
       "      <td>129042.9336</td>\n",
       "      <td>31668.2266</td>\n",
       "      <td>4.351778e+05</td>\n",
       "      <td>4.859656e+05</td>\n",
       "      <td>316586.4345</td>\n",
       "      <td>7.735559e+05</td>\n",
       "      <td>1240.1862</td>\n",
       "      <td>8.639875e+05</td>\n",
       "      <td>2961.1414</td>\n",
       "      <td>3.306756e+05</td>\n",
       "      <td>139249.1080</td>\n",
       "      <td>1812.2708</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>S11</td>\n",
       "      <td>-1.655168e+06</td>\n",
       "      <td>-1.364897e+06</td>\n",
       "      <td>-1.056496e+06</td>\n",
       "      <td>-1.871021e+06</td>\n",
       "      <td>-911463.1256</td>\n",
       "      <td>-7.900609e+05</td>\n",
       "      <td>-367075.3304</td>\n",
       "      <td>-161398.4649</td>\n",
       "      <td>-1.339350e+06</td>\n",
       "      <td>-1.053315e+06</td>\n",
       "      <td>-952957.9153</td>\n",
       "      <td>-2.302680e+06</td>\n",
       "      <td>-1689.8364</td>\n",
       "      <td>-2.654439e+06</td>\n",
       "      <td>-8607.5984</td>\n",
       "      <td>-1.904791e+06</td>\n",
       "      <td>-436206.7859</td>\n",
       "      <td>-2379.6909</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>S12</td>\n",
       "      <td>4.309233e+04</td>\n",
       "      <td>3.694691e+04</td>\n",
       "      <td>3.105414e+04</td>\n",
       "      <td>5.456894e+04</td>\n",
       "      <td>27326.3869</td>\n",
       "      <td>3.060249e+04</td>\n",
       "      <td>9430.8778</td>\n",
       "      <td>4417.7360</td>\n",
       "      <td>3.679637e+04</td>\n",
       "      <td>6.029319e+04</td>\n",
       "      <td>29794.6170</td>\n",
       "      <td>6.135253e+04</td>\n",
       "      <td>48.6637</td>\n",
       "      <td>6.574976e+04</td>\n",
       "      <td>267.5668</td>\n",
       "      <td>6.120120e+04</td>\n",
       "      <td>13255.2614</td>\n",
       "      <td>58.3527</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>S19</td>\n",
       "      <td>2.453223e+04</td>\n",
       "      <td>2.022633e+04</td>\n",
       "      <td>1.466391e+04</td>\n",
       "      <td>2.589127e+04</td>\n",
       "      <td>12840.6940</td>\n",
       "      <td>9.053395e+03</td>\n",
       "      <td>5463.2225</td>\n",
       "      <td>1641.3485</td>\n",
       "      <td>1.876129e+04</td>\n",
       "      <td>1.992063e+04</td>\n",
       "      <td>11971.8483</td>\n",
       "      <td>3.253692e+04</td>\n",
       "      <td>52.2149</td>\n",
       "      <td>3.432414e+04</td>\n",
       "      <td>113.9074</td>\n",
       "      <td>1.621088e+04</td>\n",
       "      <td>5236.2350</td>\n",
       "      <td>48.3912</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>S20</td>\n",
       "      <td>2.222422e+04</td>\n",
       "      <td>1.916900e+04</td>\n",
       "      <td>1.370285e+04</td>\n",
       "      <td>2.429152e+04</td>\n",
       "      <td>12026.5506</td>\n",
       "      <td>8.341230e+03</td>\n",
       "      <td>5401.8662</td>\n",
       "      <td>811.2845</td>\n",
       "      <td>1.765623e+04</td>\n",
       "      <td>1.873622e+04</td>\n",
       "      <td>12202.1312</td>\n",
       "      <td>3.298878e+04</td>\n",
       "      <td>27.8682</td>\n",
       "      <td>3.497521e+04</td>\n",
       "      <td>120.4849</td>\n",
       "      <td>1.175928e+04</td>\n",
       "      <td>4547.1445</td>\n",
       "      <td>30.5670</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>S21</td>\n",
       "      <td>1.890304e+04</td>\n",
       "      <td>1.516760e+04</td>\n",
       "      <td>1.160784e+04</td>\n",
       "      <td>2.060867e+04</td>\n",
       "      <td>10151.8493</td>\n",
       "      <td>7.587488e+03</td>\n",
       "      <td>4479.2727</td>\n",
       "      <td>861.1936</td>\n",
       "      <td>1.497895e+04</td>\n",
       "      <td>1.517987e+04</td>\n",
       "      <td>10284.2932</td>\n",
       "      <td>2.692869e+04</td>\n",
       "      <td>41.1930</td>\n",
       "      <td>2.985151e+04</td>\n",
       "      <td>100.4423</td>\n",
       "      <td>1.157948e+04</td>\n",
       "      <td>4375.2502</td>\n",
       "      <td>31.1354</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>S31</td>\n",
       "      <td>2.738716e+04</td>\n",
       "      <td>2.032922e+04</td>\n",
       "      <td>1.852407e+04</td>\n",
       "      <td>3.261984e+04</td>\n",
       "      <td>15832.1701</td>\n",
       "      <td>1.460570e+04</td>\n",
       "      <td>5470.8212</td>\n",
       "      <td>1775.5292</td>\n",
       "      <td>2.002616e+04</td>\n",
       "      <td>3.252111e+04</td>\n",
       "      <td>15393.6836</td>\n",
       "      <td>3.202624e+04</td>\n",
       "      <td>17.9259</td>\n",
       "      <td>3.628377e+04</td>\n",
       "      <td>145.5736</td>\n",
       "      <td>2.028191e+04</td>\n",
       "      <td>6478.2111</td>\n",
       "      <td>16.3435</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sample          pALA          pGLY          pVAL          pLEU  \\\n",
       "0      L3  4.104972e+05  1.985235e+05  3.519908e+05  5.721932e+05   \n",
       "1      L4  5.134789e+05  3.552669e+05  3.519218e+05  6.704880e+05   \n",
       "2      L5  2.384781e+05  2.285105e+05  2.111672e+05  3.131462e+05   \n",
       "3      L8  6.030057e+04  5.887294e+04  6.208598e+04  8.072118e+04   \n",
       "4      L9  5.786878e+05  5.628771e+05  5.276255e+05  7.627759e+05   \n",
       "5     L11  7.206998e+05  5.838277e+05  5.281395e+05  9.469614e+05   \n",
       "6     L12  3.029121e+05  2.433313e+05  2.111959e+05  3.824959e+05   \n",
       "7     L16  4.480183e+05  4.238090e+05  3.519829e+05  5.877600e+05   \n",
       "8     L20  1.255995e+05  1.227214e+05  1.055627e+05  1.654152e+05   \n",
       "9     L21  2.854191e+05  2.606788e+05  2.111484e+05  3.786607e+05   \n",
       "10     R3  9.751137e+05  6.802158e+05  5.276113e+05  9.266216e+05   \n",
       "11     R4  2.091718e+06  1.449422e+06  1.057402e+06  1.790415e+06   \n",
       "12     R5 -1.185889e+06 -7.214851e+05 -5.281487e+05 -8.808872e+05   \n",
       "13     R8  2.224863e+06  1.511025e+06  1.055625e+06  1.810432e+06   \n",
       "14     R9  2.564266e+05  1.769278e+05  1.173318e+05  2.116956e+05   \n",
       "15    R11  3.252568e+05  1.916660e+05  1.508377e+05  2.598235e+05   \n",
       "16    R12  6.391921e+05  4.871195e+05  3.517941e+05  6.071132e+05   \n",
       "17    R16  5.718892e+05  4.830214e+05  3.515703e+05  5.408262e+05   \n",
       "18    R21  2.963366e+05  1.930831e+05  1.507795e+05  2.451555e+05   \n",
       "19    R31  2.344426e+06  1.933191e+06  1.055188e+06  1.701390e+06   \n",
       "20     S3  1.689463e+06  1.469622e+06  1.056248e+06  1.852768e+06   \n",
       "21     S4  4.147841e+05  3.127192e+05  2.640128e+05  4.678808e+05   \n",
       "22     S5  3.269460e+05  2.716447e+05  2.111936e+05  3.608529e+05   \n",
       "23     S8  4.096582e+05  3.270470e+05  2.632717e+05  4.486430e+05   \n",
       "24     S9  5.646566e+05  4.427371e+05  3.521251e+05  6.358435e+05   \n",
       "25    S11 -1.655168e+06 -1.364897e+06 -1.056496e+06 -1.871021e+06   \n",
       "26    S12  4.309233e+04  3.694691e+04  3.105414e+04  5.456894e+04   \n",
       "27    S19  2.453223e+04  2.022633e+04  1.466391e+04  2.589127e+04   \n",
       "28    S20  2.222422e+04  1.916900e+04  1.370285e+04  2.429152e+04   \n",
       "29    S21  1.890304e+04  1.516760e+04  1.160784e+04  2.060867e+04   \n",
       "30    S31  2.738716e+04  2.032922e+04  1.852407e+04  3.261984e+04   \n",
       "\n",
       "           pILE          pPRO        pDGLT         pMET          pSER  \\\n",
       "0   281709.1130  2.217099e+05     713.9320   17474.9987  9.756030e+04   \n",
       "1   298671.4289  1.455480e+05   56572.0316   10593.5677  3.189708e+05   \n",
       "2   187473.3228  2.464843e+05   34254.7908   31963.1363  1.924039e+05   \n",
       "3    53042.4232  1.296879e+05   21140.4408   21682.4643  5.495926e+04   \n",
       "4   466770.0700  5.568791e+05  114704.3048   75984.9615  4.930567e+05   \n",
       "5   462323.6131  4.136529e+05   65212.5784   47466.1654  4.762067e+05   \n",
       "6   181064.4531  9.345253e+04   38217.3921   11517.0509  1.888259e+05   \n",
       "7   313495.7920  3.857215e+05   68261.2516   35053.2288  3.602159e+05   \n",
       "8    93432.3356  1.515813e+05   29233.1214   20036.4916  1.125534e+05   \n",
       "9   185880.1384  2.350688e+05   53217.3393   25983.8149  2.477909e+05   \n",
       "10  428129.7586  1.569017e+06  162245.5603   21423.9251  9.655305e+05   \n",
       "11  849131.8394  2.602802e+06  518141.8008   97885.0527  1.861776e+06   \n",
       "12 -414967.9342 -6.484729e+05 -379837.1045  -30718.7284 -8.328655e+05   \n",
       "13  843871.5554  2.594112e+06  636082.2059   95730.3557  1.973193e+06   \n",
       "14   94530.9548  2.729560e+05   71213.1271    8316.2174  2.208827e+05   \n",
       "15  122015.9020  3.253616e+05   76538.9158   13258.6879  2.530462e+05   \n",
       "16  301520.8850  9.070300e+05  156237.6535   89311.2363  6.253991e+05   \n",
       "17  285412.3421  8.344213e+05  127869.9502   42911.9404  5.444494e+05   \n",
       "18  125382.3668  2.088132e+05   88187.9451    5768.3502  2.251952e+05   \n",
       "19  848525.6457  1.242461e+06  595532.2542  139857.2068  2.014644e+06   \n",
       "20  897564.3640  6.085710e+05  466593.4472   53846.8691  1.378688e+06   \n",
       "21  227603.8246  2.189230e+05   87787.9685   38943.0067  3.453825e+05   \n",
       "22  182668.5843  1.354602e+05   95854.3691   24546.3353  2.714281e+05   \n",
       "23  230378.2538  1.732873e+05  101629.3096   23034.9172  3.449707e+05   \n",
       "24  304749.7724  2.343089e+05  129042.9336   31668.2266  4.351778e+05   \n",
       "25 -911463.1256 -7.900609e+05 -367075.3304 -161398.4649 -1.339350e+06   \n",
       "26   27326.3869  3.060249e+04    9430.8778    4417.7360  3.679637e+04   \n",
       "27   12840.6940  9.053395e+03    5463.2225    1641.3485  1.876129e+04   \n",
       "28   12026.5506  8.341230e+03    5401.8662     811.2845  1.765623e+04   \n",
       "29   10151.8493  7.587488e+03    4479.2727     861.1936  1.497895e+04   \n",
       "30   15832.1701  1.460570e+04    5470.8212    1775.5292  2.002616e+04   \n",
       "\n",
       "            pTHR         pPHE          pASP        pCYS          pGLT  \\\n",
       "0   3.259369e+05   46693.4118  1.569554e+02    240.5650  2.196475e+02   \n",
       "1   3.772945e+05  283119.2843  5.505026e+05    558.2740  5.240105e+05   \n",
       "2   4.382238e+05  183192.6154  2.615364e+05    428.6929  2.321713e+05   \n",
       "3   2.189841e+05   67593.2077  7.594345e+04    385.2305  6.531024e+04   \n",
       "4   1.177619e+06  511452.3724  6.857201e+05   1413.7595  6.043647e+05   \n",
       "5   8.786169e+05  432181.1540  7.096079e+05    867.6039  6.433583e+05   \n",
       "6   2.836188e+05  172433.3513  3.121859e+05    189.4703  3.268568e+05   \n",
       "7   7.176005e+05  325422.8083  5.360363e+05    740.2403  4.810445e+05   \n",
       "8   2.921236e+05  112377.7297  1.553324e+05    408.0122  1.364161e+05   \n",
       "9   4.846901e+05  209170.6550  3.568340e+05    575.2390  3.263412e+05   \n",
       "10  2.122379e+06  389887.0734  1.432498e+06   3301.4559  1.253202e+06   \n",
       "11  1.879868e+06  734273.2786  2.885712e+06   3822.7765  2.645737e+06   \n",
       "12 -4.029428e+05 -323411.1949 -1.308750e+06  -6193.8221 -1.196438e+06   \n",
       "13  1.300238e+06  785918.9535  3.186805e+06   8006.3503  2.864448e+06   \n",
       "14  1.517994e+05   86766.5607  3.537693e+05    955.8828  3.221518e+05   \n",
       "15  1.525521e+05  106063.8262  3.815491e+05   2434.9453  3.906366e+05   \n",
       "16  1.352298e+06  275210.0205  9.594684e+05   2606.6730  9.402818e+05   \n",
       "17  8.931430e+05  242244.7267  8.695760e+05   2442.2145  8.212952e+05   \n",
       "18  1.381539e+05  101111.7336  4.036385e+05   2081.5554  4.024791e+05   \n",
       "19  1.407806e+06  665883.2092  3.520022e+06  16092.8169  3.447968e+06   \n",
       "20  1.478960e+06  917293.2949  2.464740e+06   2372.4104  2.660476e+06   \n",
       "21  4.044869e+05  238042.4256  5.862396e+05    808.7921  6.768538e+05   \n",
       "22  3.613458e+05  190719.6903  4.851112e+05    771.1353  5.536316e+05   \n",
       "23  3.611160e+05  218974.5607  6.079073e+05    902.3313  6.661663e+05   \n",
       "24  4.859656e+05  316586.4345  7.735559e+05   1240.1862  8.639875e+05   \n",
       "25 -1.053315e+06 -952957.9153 -2.302680e+06  -1689.8364 -2.654439e+06   \n",
       "26  6.029319e+04   29794.6170  6.135253e+04     48.6637  6.574976e+04   \n",
       "27  1.992063e+04   11971.8483  3.253692e+04     52.2149  3.432414e+04   \n",
       "28  1.873622e+04   12202.1312  3.298878e+04     27.8682  3.497521e+04   \n",
       "29  1.517987e+04   10284.2932  2.692869e+04     41.1930  2.985151e+04   \n",
       "30  3.252111e+04   15393.6836  3.202624e+04     17.9259  3.628377e+04   \n",
       "\n",
       "          pASN          pLYS         pTYR         pTRP  \n",
       "0     116.0514  5.422812e+02     149.3918    2388.2962  \n",
       "1     444.1014  5.220032e+02    2308.7607    1696.6465  \n",
       "2     688.4256  7.321997e+02   34191.0394     464.3586  \n",
       "3     543.5005  1.660638e+05   42669.6251     171.8568  \n",
       "4    4430.4420  1.304311e+05  199369.6520    4542.7870  \n",
       "5    1283.4528  5.942457e+02    2889.1243     680.8918  \n",
       "6     334.1129  5.677229e+02    4941.3438    2425.0015  \n",
       "7    2502.5228  4.888910e+04  115330.3556    1914.5265  \n",
       "8     972.3393  1.781982e+05   63057.1607     317.7952  \n",
       "9    1684.0281  1.628692e+05  110701.9940     424.6741  \n",
       "10   1720.7199  4.468894e+03   66114.5439   18712.9036  \n",
       "11   3548.5817  1.485385e+04  167336.9389   88875.0458  \n",
       "12 -35972.9355 -3.401676e+04  -48334.5453  -33154.8843  \n",
       "13  47122.6037  3.759746e+04  208341.8930  191245.8410  \n",
       "14    388.9885  4.823663e+03   22419.2491   20892.5566  \n",
       "15  10749.7176  3.419135e+03   26789.2497   28107.5055  \n",
       "16  11780.6581  1.065214e+05   78470.1823   16616.9049  \n",
       "17    890.7216  8.753332e+04   58801.4202    6132.1997  \n",
       "18   7966.2263  6.261072e+03   25481.6727    1040.6827  \n",
       "19  51877.7112  9.471123e+05  210230.4484   14890.3038  \n",
       "20   7782.0261  8.881394e+05  388310.9369    5502.8772  \n",
       "21   1999.8036  3.812617e+05  103172.8107    1340.7545  \n",
       "22   2169.5871  3.573209e+05   82838.6696     773.9325  \n",
       "23   1950.6933  2.297047e+05   85525.4720     914.9703  \n",
       "24   2961.1414  3.306756e+05  139249.1080    1812.2708  \n",
       "25  -8607.5984 -1.904791e+06 -436206.7859   -2379.6909  \n",
       "26    267.5668  6.120120e+04   13255.2614      58.3527  \n",
       "27    113.9074  1.621088e+04    5236.2350      48.3912  \n",
       "28    120.4849  1.175928e+04    4547.1445      30.5670  \n",
       "29    100.4423  1.157948e+04    4375.2502      31.1354  \n",
       "30    145.5736  2.028191e+04    6478.2111      16.3435  "
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_proteinComposition = pd.read_csv(\"C:\\\\Users\\\\sanus\\\\Downloads\\\\Wheat_data\\\\Wheat_proteinogenic_analysis\\\\Wheat_proteo_processed.csv\")\n",
    "df_ex_wheat_proteinComposition"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
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       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>pALA</th>\n",
       "      <th>pGLY</th>\n",
       "      <th>pVAL</th>\n",
       "      <th>pLEU</th>\n",
       "      <th>pILE</th>\n",
       "      <th>pPRO</th>\n",
       "      <th>pDGLT</th>\n",
       "      <th>pMET</th>\n",
       "      <th>pSER</th>\n",
       "      <th>pTHR</th>\n",
       "      <th>pPHE</th>\n",
       "      <th>pASP</th>\n",
       "      <th>pCYS</th>\n",
       "      <th>pGLT</th>\n",
       "      <th>pASN</th>\n",
       "      <th>pLYS</th>\n",
       "      <th>pTYR</th>\n",
       "      <th>pTRP</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>368409.125240</td>\n",
       "      <td>303841.915220</td>\n",
       "      <td>291282.075220</td>\n",
       "      <td>486061.778870</td>\n",
       "      <td>252386.269010</td>\n",
       "      <td>257978.613720</td>\n",
       "      <td>48152.718280</td>\n",
       "      <td>29775.588010</td>\n",
       "      <td>254254.388770</td>\n",
       "      <td>519470.818410</td>\n",
       "      <td>234363.658990</td>\n",
       "      <td>3.643856e+05</td>\n",
       "      <td>580.708760</td>\n",
       "      <td>3.340093e+05</td>\n",
       "      <td>1299.897680</td>\n",
       "      <td>68940.988690</td>\n",
       "      <td>57560.844740</td>\n",
       "      <td>1502.683420</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>853933.272240</td>\n",
       "      <td>638418.658960</td>\n",
       "      <td>428999.076780</td>\n",
       "      <td>721258.522050</td>\n",
       "      <td>348355.331560</td>\n",
       "      <td>990850.080880</td>\n",
       "      <td>205221.230840</td>\n",
       "      <td>48374.424410</td>\n",
       "      <td>785125.101320</td>\n",
       "      <td>899529.551830</td>\n",
       "      <td>306394.818750</td>\n",
       "      <td>1.268429e+06</td>\n",
       "      <td>3555.084850</td>\n",
       "      <td>1.189176e+06</td>\n",
       "      <td>10007.299310</td>\n",
       "      <td>117857.431150</td>\n",
       "      <td>81565.105290</td>\n",
       "      <td>35335.905930</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>171498.143845</td>\n",
       "      <td>142792.004664</td>\n",
       "      <td>107264.379645</td>\n",
       "      <td>186631.598436</td>\n",
       "      <td>91789.029491</td>\n",
       "      <td>59152.710455</td>\n",
       "      <td>49461.705273</td>\n",
       "      <td>1831.634709</td>\n",
       "      <td>140410.566173</td>\n",
       "      <td>198655.423055</td>\n",
       "      <td>91664.096727</td>\n",
       "      <td>2.546097e+05</td>\n",
       "      <td>417.534964</td>\n",
       "      <td>2.698055e+05</td>\n",
       "      <td>818.511645</td>\n",
       "      <td>36667.609145</td>\n",
       "      <td>36071.119409</td>\n",
       "      <td>740.900382</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample           pALA           pGLY           pVAL           pLEU  \\\n",
       "0   leaf  368409.125240  303841.915220  291282.075220  486061.778870   \n",
       "1   stem  853933.272240  638418.658960  428999.076780  721258.522050   \n",
       "2   root  171498.143845  142792.004664  107264.379645  186631.598436   \n",
       "\n",
       "            pILE           pPRO          pDGLT          pMET           pSER  \\\n",
       "0  252386.269010  257978.613720   48152.718280  29775.588010  254254.388770   \n",
       "1  348355.331560  990850.080880  205221.230840  48374.424410  785125.101320   \n",
       "2   91789.029491   59152.710455   49461.705273   1831.634709  140410.566173   \n",
       "\n",
       "            pTHR           pPHE          pASP         pCYS          pGLT  \\\n",
       "0  519470.818410  234363.658990  3.643856e+05   580.708760  3.340093e+05   \n",
       "1  899529.551830  306394.818750  1.268429e+06  3555.084850  1.189176e+06   \n",
       "2  198655.423055   91664.096727  2.546097e+05   417.534964  2.698055e+05   \n",
       "\n",
       "           pASN           pLYS          pTYR          pTRP  \n",
       "0   1299.897680   68940.988690  57560.844740   1502.683420  \n",
       "1  10007.299310  117857.431150  81565.105290  35335.905930  \n",
       "2    818.511645   36667.609145  36071.119409    740.900382  "
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_proteinComposition_processed = pd.DataFrame(data={\"sample\":[\"leaf\",\"stem\",\"root\"]})\n",
    "\n",
    "organTagDict = {\"leaf\":\"L\",\"root\":\"R\",\"stem\":\"S\"}\n",
    "\n",
    "for col in df_ex_wheat_proteinComposition.columns[1:]:\n",
    "    tempList = list()\n",
    "    for organ in organTagDict.keys():\n",
    "        organTag = organTagDict[organ]\n",
    "        temp = df_ex_wheat_proteinComposition[df_ex_wheat_proteinComposition[\"Sample\"].str.contains(organTag)][col]\n",
    "        tempList.append(sum(temp)/len(temp))\n",
    "    df_ex_wheat_proteinComposition_processed[col]=tempList\n",
    "\n",
    "df_ex_wheat_proteinComposition_processed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sample</th>\n",
       "      <th>Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)-, L- (ng/mgDW)</th>\n",
       "      <th>D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)a (ng/mgDW)</th>\n",
       "      <th>D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)b (ng/mgDW)</th>\n",
       "      <th>L-(+)-Rhamnopyranose, tetrakis(trimethylsilyl) ether (ng/mgDW)</th>\n",
       "      <th>d-(+)-Xylose, tetrakis(trimethylsilyl) ether_a (ng/mgDW)</th>\n",
       "      <th>d-(+)-Xylose, tetrakis(trimethylsilyl) ether_b (ng/mgDW)</th>\n",
       "      <th>D-(+)-Galactopyranose, pentakis(trimethylsilyl) ether (isomer 1) (ng/mgDW)</th>\n",
       "      <th>D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-a (ng/mgDW)</th>\n",
       "      <th>Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-a (ng/mgDW)</th>\n",
       "      <th>L(-)-Fucose, tetrakis(trimethylsilyl) ether (ng/mgDW)</th>\n",
       "      <th>Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-b (ng/mgDW)</th>\n",
       "      <th>Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D- (ng/mgDW)</th>\n",
       "      <th>.beta.-D-Galactofuranose, 1,2,3,5,6-pentakis-O-(trimethylsilyl)- (ng/mgDW)</th>\n",
       "      <th>D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-b (ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>L3</td>\n",
       "      <td>2725.8561</td>\n",
       "      <td>2111.7588</td>\n",
       "      <td>3867.7323</td>\n",
       "      <td>1598.1519</td>\n",
       "      <td>8289.1802</td>\n",
       "      <td>6951.8753</td>\n",
       "      <td>1241.8621</td>\n",
       "      <td>1258.1763</td>\n",
       "      <td>1898.1080</td>\n",
       "      <td>353.6359</td>\n",
       "      <td>404.1401</td>\n",
       "      <td>578.5170</td>\n",
       "      <td>1837.3137</td>\n",
       "      <td>1234.0681</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>L4</td>\n",
       "      <td>976.9877</td>\n",
       "      <td>3021.2819</td>\n",
       "      <td>6108.1208</td>\n",
       "      <td>1604.7759</td>\n",
       "      <td>9531.9010</td>\n",
       "      <td>7688.7216</td>\n",
       "      <td>1217.4525</td>\n",
       "      <td>1189.9374</td>\n",
       "      <td>2941.2985</td>\n",
       "      <td>345.8991</td>\n",
       "      <td>778.4260</td>\n",
       "      <td>1058.2810</td>\n",
       "      <td>3374.6216</td>\n",
       "      <td>2238.9342</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>L5</td>\n",
       "      <td>4227.8824</td>\n",
       "      <td>3337.7381</td>\n",
       "      <td>6825.8712</td>\n",
       "      <td>1622.7639</td>\n",
       "      <td>18170.9729</td>\n",
       "      <td>15749.2981</td>\n",
       "      <td>1315.2893</td>\n",
       "      <td>1951.2406</td>\n",
       "      <td>4503.6252</td>\n",
       "      <td>947.0310</td>\n",
       "      <td>986.9051</td>\n",
       "      <td>1174.2637</td>\n",
       "      <td>3727.5864</td>\n",
       "      <td>2654.2676</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>L8</td>\n",
       "      <td>4420.6816</td>\n",
       "      <td>1323.9867</td>\n",
       "      <td>1500.4293</td>\n",
       "      <td>2113.6540</td>\n",
       "      <td>10974.8699</td>\n",
       "      <td>3253.5492</td>\n",
       "      <td>1732.3578</td>\n",
       "      <td>2354.9516</td>\n",
       "      <td>2635.3161</td>\n",
       "      <td>1094.5469</td>\n",
       "      <td>1131.8313</td>\n",
       "      <td>1412.5451</td>\n",
       "      <td>4405.2801</td>\n",
       "      <td>1668.8095</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>L9</td>\n",
       "      <td>776.0712</td>\n",
       "      <td>3267.2391</td>\n",
       "      <td>4251.3942</td>\n",
       "      <td>1313.0239</td>\n",
       "      <td>12768.9873</td>\n",
       "      <td>10444.1509</td>\n",
       "      <td>1795.9070</td>\n",
       "      <td>2574.8960</td>\n",
       "      <td>3225.5836</td>\n",
       "      <td>515.7829</td>\n",
       "      <td>695.2967</td>\n",
       "      <td>954.6103</td>\n",
       "      <td>3037.9401</td>\n",
       "      <td>1760.4108</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>L11</td>\n",
       "      <td>3215.3209</td>\n",
       "      <td>3573.7992</td>\n",
       "      <td>4311.4706</td>\n",
       "      <td>1819.6147</td>\n",
       "      <td>16346.1454</td>\n",
       "      <td>13234.3753</td>\n",
       "      <td>1901.7910</td>\n",
       "      <td>3251.3935</td>\n",
       "      <td>3888.0249</td>\n",
       "      <td>684.1404</td>\n",
       "      <td>794.2461</td>\n",
       "      <td>1101.2830</td>\n",
       "      <td>3491.2655</td>\n",
       "      <td>2259.9663</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>L12</td>\n",
       "      <td>4764.7280</td>\n",
       "      <td>1025.4382</td>\n",
       "      <td>3431.3947</td>\n",
       "      <td>2986.2675</td>\n",
       "      <td>12572.4637</td>\n",
       "      <td>11249.9748</td>\n",
       "      <td>2517.1858</td>\n",
       "      <td>2776.5297</td>\n",
       "      <td>2678.4054</td>\n",
       "      <td>1538.3852</td>\n",
       "      <td>1270.4763</td>\n",
       "      <td>1866.6915</td>\n",
       "      <td>5928.9330</td>\n",
       "      <td>1820.3721</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>L16</td>\n",
       "      <td>1949.6680</td>\n",
       "      <td>2948.5286</td>\n",
       "      <td>6132.7884</td>\n",
       "      <td>2917.7430</td>\n",
       "      <td>18136.4480</td>\n",
       "      <td>16799.5886</td>\n",
       "      <td>1919.8846</td>\n",
       "      <td>3838.2875</td>\n",
       "      <td>3990.7584</td>\n",
       "      <td>1721.9848</td>\n",
       "      <td>1256.1147</td>\n",
       "      <td>1612.6722</td>\n",
       "      <td>5122.1241</td>\n",
       "      <td>2735.4044</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>L19</td>\n",
       "      <td>918.0975</td>\n",
       "      <td>5013.5842</td>\n",
       "      <td>5106.3950</td>\n",
       "      <td>1089.5177</td>\n",
       "      <td>14758.8767</td>\n",
       "      <td>11803.5458</td>\n",
       "      <td>1399.3945</td>\n",
       "      <td>1978.1640</td>\n",
       "      <td>4009.3043</td>\n",
       "      <td>395.3975</td>\n",
       "      <td>575.3774</td>\n",
       "      <td>820.2127</td>\n",
       "      <td>2604.4277</td>\n",
       "      <td>2126.2819</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>L20</td>\n",
       "      <td>1081.2291</td>\n",
       "      <td>5309.6167</td>\n",
       "      <td>4955.9446</td>\n",
       "      <td>1908.7898</td>\n",
       "      <td>16357.0245</td>\n",
       "      <td>14345.9606</td>\n",
       "      <td>1879.7393</td>\n",
       "      <td>3066.0061</td>\n",
       "      <td>5196.6502</td>\n",
       "      <td>713.4756</td>\n",
       "      <td>834.2031</td>\n",
       "      <td>1080.2603</td>\n",
       "      <td>3431.0925</td>\n",
       "      <td>2785.9408</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>L21</td>\n",
       "      <td>5361.4907</td>\n",
       "      <td>5164.9980</td>\n",
       "      <td>5735.7544</td>\n",
       "      <td>2256.4127</td>\n",
       "      <td>22345.5137</td>\n",
       "      <td>18706.2415</td>\n",
       "      <td>2250.2555</td>\n",
       "      <td>3918.6942</td>\n",
       "      <td>4368.1885</td>\n",
       "      <td>1564.5327</td>\n",
       "      <td>1331.5451</td>\n",
       "      <td>1813.2819</td>\n",
       "      <td>5758.0014</td>\n",
       "      <td>3057.6151</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>L30</td>\n",
       "      <td>1430.1880</td>\n",
       "      <td>5706.8747</td>\n",
       "      <td>6863.9474</td>\n",
       "      <td>2411.3303</td>\n",
       "      <td>22863.3335</td>\n",
       "      <td>16440.3313</td>\n",
       "      <td>2573.9648</td>\n",
       "      <td>5230.3834</td>\n",
       "      <td>4292.2506</td>\n",
       "      <td>1553.0742</td>\n",
       "      <td>1320.7393</td>\n",
       "      <td>1631.6466</td>\n",
       "      <td>5175.3423</td>\n",
       "      <td>3637.5251</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>L31</td>\n",
       "      <td>4407.5267</td>\n",
       "      <td>6584.2552</td>\n",
       "      <td>7060.6542</td>\n",
       "      <td>2150.3756</td>\n",
       "      <td>26469.1026</td>\n",
       "      <td>21722.8634</td>\n",
       "      <td>1660.3498</td>\n",
       "      <td>4439.6651</td>\n",
       "      <td>6457.7580</td>\n",
       "      <td>1379.1838</td>\n",
       "      <td>1469.5274</td>\n",
       "      <td>1994.0743</td>\n",
       "      <td>6340.0788</td>\n",
       "      <td>4154.0679</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>S3</td>\n",
       "      <td>5291.0837</td>\n",
       "      <td>3093.1501</td>\n",
       "      <td>7532.2972</td>\n",
       "      <td>16791.1955</td>\n",
       "      <td>25237.1399</td>\n",
       "      <td>23565.3491</td>\n",
       "      <td>588.1389</td>\n",
       "      <td>2517.6025</td>\n",
       "      <td>1755.2384</td>\n",
       "      <td>469.1056</td>\n",
       "      <td>636.0314</td>\n",
       "      <td>818.0907</td>\n",
       "      <td>2654.4326</td>\n",
       "      <td>2144.4497</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>S4</td>\n",
       "      <td>511.6908</td>\n",
       "      <td>4426.4558</td>\n",
       "      <td>9911.1397</td>\n",
       "      <td>24846.1783</td>\n",
       "      <td>22865.7155</td>\n",
       "      <td>5906.0217</td>\n",
       "      <td>660.2508</td>\n",
       "      <td>1846.5741</td>\n",
       "      <td>1801.0194</td>\n",
       "      <td>469.3064</td>\n",
       "      <td>767.7847</td>\n",
       "      <td>742.7905</td>\n",
       "      <td>2320.4500</td>\n",
       "      <td>1879.0881</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>S5</td>\n",
       "      <td>6118.5526</td>\n",
       "      <td>5647.5267</td>\n",
       "      <td>12249.6050</td>\n",
       "      <td>21110.1765</td>\n",
       "      <td>32073.8436</td>\n",
       "      <td>27940.4666</td>\n",
       "      <td>708.6640</td>\n",
       "      <td>3789.5173</td>\n",
       "      <td>1997.1351</td>\n",
       "      <td>718.8834</td>\n",
       "      <td>1030.8274</td>\n",
       "      <td>1415.7679</td>\n",
       "      <td>4498.6632</td>\n",
       "      <td>3165.1209</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>S8</td>\n",
       "      <td>6584.6798</td>\n",
       "      <td>2227.5835</td>\n",
       "      <td>7911.2152</td>\n",
       "      <td>1138.9473</td>\n",
       "      <td>27512.3856</td>\n",
       "      <td>27290.8995</td>\n",
       "      <td>833.1374</td>\n",
       "      <td>3597.6465</td>\n",
       "      <td>1344.6326</td>\n",
       "      <td>645.4185</td>\n",
       "      <td>844.9433</td>\n",
       "      <td>1258.2072</td>\n",
       "      <td>3995.8730</td>\n",
       "      <td>2447.3920</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>S9</td>\n",
       "      <td>4275.9529</td>\n",
       "      <td>6237.4231</td>\n",
       "      <td>9393.5509</td>\n",
       "      <td>20337.8420</td>\n",
       "      <td>31295.3884</td>\n",
       "      <td>27183.2176</td>\n",
       "      <td>417.0830</td>\n",
       "      <td>1716.2400</td>\n",
       "      <td>815.2888</td>\n",
       "      <td>706.7308</td>\n",
       "      <td>936.6568</td>\n",
       "      <td>1122.4269</td>\n",
       "      <td>3565.0208</td>\n",
       "      <td>2906.5995</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>S11</td>\n",
       "      <td>6619.0689</td>\n",
       "      <td>4105.4536</td>\n",
       "      <td>10063.2202</td>\n",
       "      <td>18961.8507</td>\n",
       "      <td>31016.3273</td>\n",
       "      <td>28019.4888</td>\n",
       "      <td>330.9986</td>\n",
       "      <td>2182.6583</td>\n",
       "      <td>827.4429</td>\n",
       "      <td>800.8832</td>\n",
       "      <td>1190.6365</td>\n",
       "      <td>1652.2535</td>\n",
       "      <td>5247.8943</td>\n",
       "      <td>3548.5833</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>S12</td>\n",
       "      <td>4620.2451</td>\n",
       "      <td>4545.9803</td>\n",
       "      <td>8759.1566</td>\n",
       "      <td>16653.0206</td>\n",
       "      <td>24372.4750</td>\n",
       "      <td>23464.0218</td>\n",
       "      <td>387.6102</td>\n",
       "      <td>1124.9440</td>\n",
       "      <td>1281.8510</td>\n",
       "      <td>424.2597</td>\n",
       "      <td>504.8191</td>\n",
       "      <td>688.5547</td>\n",
       "      <td>2185.1065</td>\n",
       "      <td>1769.0075</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>S16</td>\n",
       "      <td>5989.5137</td>\n",
       "      <td>5800.6541</td>\n",
       "      <td>12207.3308</td>\n",
       "      <td>21621.2563</td>\n",
       "      <td>35137.1178</td>\n",
       "      <td>32023.6647</td>\n",
       "      <td>395.9458</td>\n",
       "      <td>1540.7647</td>\n",
       "      <td>1044.1043</td>\n",
       "      <td>612.4656</td>\n",
       "      <td>1098.8166</td>\n",
       "      <td>1393.9991</td>\n",
       "      <td>4427.1244</td>\n",
       "      <td>3392.1032</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>S19</td>\n",
       "      <td>3232.8617</td>\n",
       "      <td>4231.9317</td>\n",
       "      <td>9885.1179</td>\n",
       "      <td>26874.7385</td>\n",
       "      <td>26476.9082</td>\n",
       "      <td>22779.2183</td>\n",
       "      <td>190.3847</td>\n",
       "      <td>503.8021</td>\n",
       "      <td>790.9098</td>\n",
       "      <td>186.3613</td>\n",
       "      <td>726.6225</td>\n",
       "      <td>255.4845</td>\n",
       "      <td>819.0334</td>\n",
       "      <td>641.4213</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>S20</td>\n",
       "      <td>7718.4614</td>\n",
       "      <td>6893.0755</td>\n",
       "      <td>12764.1458</td>\n",
       "      <td>27478.2238</td>\n",
       "      <td>39120.2272</td>\n",
       "      <td>33376.9464</td>\n",
       "      <td>333.5396</td>\n",
       "      <td>1022.7682</td>\n",
       "      <td>1424.4132</td>\n",
       "      <td>477.3518</td>\n",
       "      <td>559.4255</td>\n",
       "      <td>726.8922</td>\n",
       "      <td>2308.7347</td>\n",
       "      <td>1879.9750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>S21</td>\n",
       "      <td>5884.4780</td>\n",
       "      <td>5648.1436</td>\n",
       "      <td>12109.3949</td>\n",
       "      <td>35836.2540</td>\n",
       "      <td>37789.1819</td>\n",
       "      <td>33960.4670</td>\n",
       "      <td>415.0906</td>\n",
       "      <td>2110.9283</td>\n",
       "      <td>1610.4995</td>\n",
       "      <td>500.5281</td>\n",
       "      <td>828.4077</td>\n",
       "      <td>958.3508</td>\n",
       "      <td>3039.7850</td>\n",
       "      <td>2416.9183</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>S30</td>\n",
       "      <td>3617.6115</td>\n",
       "      <td>6559.7714</td>\n",
       "      <td>13706.0596</td>\n",
       "      <td>37265.9392</td>\n",
       "      <td>34970.3732</td>\n",
       "      <td>32815.7020</td>\n",
       "      <td>395.0062</td>\n",
       "      <td>1465.2258</td>\n",
       "      <td>1176.3096</td>\n",
       "      <td>348.0835</td>\n",
       "      <td>822.0509</td>\n",
       "      <td>610.9958</td>\n",
       "      <td>1941.8866</td>\n",
       "      <td>1548.2858</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>S31</td>\n",
       "      <td>4901.4414</td>\n",
       "      <td>7819.6805</td>\n",
       "      <td>13469.2637</td>\n",
       "      <td>45687.0400</td>\n",
       "      <td>39463.8774</td>\n",
       "      <td>36893.3179</td>\n",
       "      <td>535.3546</td>\n",
       "      <td>1103.5598</td>\n",
       "      <td>1354.7018</td>\n",
       "      <td>278.0877</td>\n",
       "      <td>715.5992</td>\n",
       "      <td>528.2247</td>\n",
       "      <td>1678.2206</td>\n",
       "      <td>1368.2589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>R3</td>\n",
       "      <td>6626.6456</td>\n",
       "      <td>14657.6659</td>\n",
       "      <td>15065.5315</td>\n",
       "      <td>74817.5015</td>\n",
       "      <td>60427.3764</td>\n",
       "      <td>57117.4695</td>\n",
       "      <td>13218.6088</td>\n",
       "      <td>13657.2404</td>\n",
       "      <td>19802.0544</td>\n",
       "      <td>17796.2947</td>\n",
       "      <td>2625.5707</td>\n",
       "      <td>4565.6435</td>\n",
       "      <td>14491.8387</td>\n",
       "      <td>10123.1243</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>R4</td>\n",
       "      <td>11269.0131</td>\n",
       "      <td>10791.5548</td>\n",
       "      <td>22790.6995</td>\n",
       "      <td>67539.1681</td>\n",
       "      <td>57726.0759</td>\n",
       "      <td>52220.5635</td>\n",
       "      <td>9660.8339</td>\n",
       "      <td>11119.8840</td>\n",
       "      <td>15085.0689</td>\n",
       "      <td>1561.3525</td>\n",
       "      <td>2671.6119</td>\n",
       "      <td>5089.3348</td>\n",
       "      <td>15951.2609</td>\n",
       "      <td>8853.3472</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>R5</td>\n",
       "      <td>10739.9410</td>\n",
       "      <td>12761.6980</td>\n",
       "      <td>18869.7382</td>\n",
       "      <td>57359.2659</td>\n",
       "      <td>55056.8390</td>\n",
       "      <td>55626.4696</td>\n",
       "      <td>9957.6272</td>\n",
       "      <td>11614.8538</td>\n",
       "      <td>13342.6021</td>\n",
       "      <td>1581.4217</td>\n",
       "      <td>1931.9915</td>\n",
       "      <td>4847.9828</td>\n",
       "      <td>15393.2931</td>\n",
       "      <td>7879.9726</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>R8</td>\n",
       "      <td>5053.2627</td>\n",
       "      <td>13948.7577</td>\n",
       "      <td>11435.4704</td>\n",
       "      <td>67734.0073</td>\n",
       "      <td>50751.2852</td>\n",
       "      <td>50475.3464</td>\n",
       "      <td>10588.6104</td>\n",
       "      <td>5439.8191</td>\n",
       "      <td>15817.7938</td>\n",
       "      <td>11790.3720</td>\n",
       "      <td>3269.7142</td>\n",
       "      <td>2002.1117</td>\n",
       "      <td>6405.2734</td>\n",
       "      <td>5102.1998</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>R9</td>\n",
       "      <td>7906.1558</td>\n",
       "      <td>14372.6935</td>\n",
       "      <td>21500.5534</td>\n",
       "      <td>69445.0772</td>\n",
       "      <td>52981.8033</td>\n",
       "      <td>52046.0055</td>\n",
       "      <td>12560.2336</td>\n",
       "      <td>11878.4316</td>\n",
       "      <td>17526.8805</td>\n",
       "      <td>22516.4910</td>\n",
       "      <td>2167.8693</td>\n",
       "      <td>4678.6738</td>\n",
       "      <td>14858.8883</td>\n",
       "      <td>8654.9742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>R11</td>\n",
       "      <td>9283.5354</td>\n",
       "      <td>13148.3921</td>\n",
       "      <td>15581.7947</td>\n",
       "      <td>78494.4942</td>\n",
       "      <td>69305.3605</td>\n",
       "      <td>67398.1422</td>\n",
       "      <td>9856.0967</td>\n",
       "      <td>13642.1941</td>\n",
       "      <td>15969.5311</td>\n",
       "      <td>2239.8038</td>\n",
       "      <td>3105.8256</td>\n",
       "      <td>6585.9259</td>\n",
       "      <td>20913.8648</td>\n",
       "      <td>9760.0363</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>R12</td>\n",
       "      <td>9826.6800</td>\n",
       "      <td>11830.3676</td>\n",
       "      <td>19690.3235</td>\n",
       "      <td>62818.0948</td>\n",
       "      <td>54242.6161</td>\n",
       "      <td>49596.8162</td>\n",
       "      <td>8356.0704</td>\n",
       "      <td>7154.3671</td>\n",
       "      <td>7774.9720</td>\n",
       "      <td>1460.7865</td>\n",
       "      <td>2031.7092</td>\n",
       "      <td>3771.4271</td>\n",
       "      <td>11976.6681</td>\n",
       "      <td>7721.2866</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>R16</td>\n",
       "      <td>8768.8648</td>\n",
       "      <td>8671.3288</td>\n",
       "      <td>18472.8972</td>\n",
       "      <td>47627.8532</td>\n",
       "      <td>40665.3798</td>\n",
       "      <td>39596.7941</td>\n",
       "      <td>9191.0825</td>\n",
       "      <td>3899.3544</td>\n",
       "      <td>5745.1656</td>\n",
       "      <td>3569.6048</td>\n",
       "      <td>1239.5990</td>\n",
       "      <td>2041.8559</td>\n",
       "      <td>6493.5138</td>\n",
       "      <td>5013.4542</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>R19</td>\n",
       "      <td>8614.6913</td>\n",
       "      <td>6779.6703</td>\n",
       "      <td>14260.4948</td>\n",
       "      <td>30918.3873</td>\n",
       "      <td>37327.5564</td>\n",
       "      <td>20789.5634</td>\n",
       "      <td>6385.2376</td>\n",
       "      <td>4950.8860</td>\n",
       "      <td>4168.9909</td>\n",
       "      <td>2694.5217</td>\n",
       "      <td>966.1325</td>\n",
       "      <td>1781.3752</td>\n",
       "      <td>5652.0386</td>\n",
       "      <td>3743.2530</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>R20</td>\n",
       "      <td>12963.7621</td>\n",
       "      <td>8380.9652</td>\n",
       "      <td>18671.4740</td>\n",
       "      <td>57978.5277</td>\n",
       "      <td>55977.9738</td>\n",
       "      <td>55086.0108</td>\n",
       "      <td>8668.4380</td>\n",
       "      <td>8212.8258</td>\n",
       "      <td>9369.7433</td>\n",
       "      <td>1305.5890</td>\n",
       "      <td>1420.0967</td>\n",
       "      <td>2508.7982</td>\n",
       "      <td>7968.1542</td>\n",
       "      <td>5787.2741</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>R21</td>\n",
       "      <td>7226.6556</td>\n",
       "      <td>14596.3907</td>\n",
       "      <td>12184.7311</td>\n",
       "      <td>83668.3078</td>\n",
       "      <td>64658.6529</td>\n",
       "      <td>54438.7101</td>\n",
       "      <td>10048.0694</td>\n",
       "      <td>12325.8969</td>\n",
       "      <td>6954.0202</td>\n",
       "      <td>4506.2657</td>\n",
       "      <td>4681.3585</td>\n",
       "      <td>3080.2584</td>\n",
       "      <td>9775.9384</td>\n",
       "      <td>7188.7327</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>R30</td>\n",
       "      <td>13156.7823</td>\n",
       "      <td>9308.1109</td>\n",
       "      <td>18315.9860</td>\n",
       "      <td>50973.7652</td>\n",
       "      <td>50660.8040</td>\n",
       "      <td>32776.7370</td>\n",
       "      <td>4105.3539</td>\n",
       "      <td>7223.0310</td>\n",
       "      <td>9534.3518</td>\n",
       "      <td>7581.0335</td>\n",
       "      <td>1422.1119</td>\n",
       "      <td>3454.6149</td>\n",
       "      <td>11017.7269</td>\n",
       "      <td>6219.5638</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>R31</td>\n",
       "      <td>12641.8175</td>\n",
       "      <td>11557.2500</td>\n",
       "      <td>22442.7703</td>\n",
       "      <td>77953.4729</td>\n",
       "      <td>61873.0711</td>\n",
       "      <td>46073.6426</td>\n",
       "      <td>12955.8610</td>\n",
       "      <td>11925.6835</td>\n",
       "      <td>12810.5348</td>\n",
       "      <td>8824.3315</td>\n",
       "      <td>5575.0208</td>\n",
       "      <td>3752.8265</td>\n",
       "      <td>11919.5633</td>\n",
       "      <td>8043.7675</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sample  \\\n",
       "0      L3   \n",
       "1      L4   \n",
       "2      L5   \n",
       "3      L8   \n",
       "4      L9   \n",
       "5     L11   \n",
       "6     L12   \n",
       "7     L16   \n",
       "8     L19   \n",
       "9     L20   \n",
       "10    L21   \n",
       "11    L30   \n",
       "12    L31   \n",
       "13     S3   \n",
       "14     S4   \n",
       "15     S5   \n",
       "16     S8   \n",
       "17     S9   \n",
       "18    S11   \n",
       "19    S12   \n",
       "20    S16   \n",
       "21    S19   \n",
       "22    S20   \n",
       "23    S21   \n",
       "24    S30   \n",
       "25    S31   \n",
       "26     R3   \n",
       "27     R4   \n",
       "28     R5   \n",
       "29     R8   \n",
       "30     R9   \n",
       "31    R11   \n",
       "32    R12   \n",
       "33    R16   \n",
       "34    R19   \n",
       "35    R20   \n",
       "36    R21   \n",
       "37    R30   \n",
       "38    R31   \n",
       "\n",
       "    Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)-, L- (ng/mgDW)  \\\n",
       "0                                           2725.8561                     \n",
       "1                                            976.9877                     \n",
       "2                                           4227.8824                     \n",
       "3                                           4420.6816                     \n",
       "4                                            776.0712                     \n",
       "5                                           3215.3209                     \n",
       "6                                           4764.7280                     \n",
       "7                                           1949.6680                     \n",
       "8                                            918.0975                     \n",
       "9                                           1081.2291                     \n",
       "10                                          5361.4907                     \n",
       "11                                          1430.1880                     \n",
       "12                                          4407.5267                     \n",
       "13                                          5291.0837                     \n",
       "14                                           511.6908                     \n",
       "15                                          6118.5526                     \n",
       "16                                          6584.6798                     \n",
       "17                                          4275.9529                     \n",
       "18                                          6619.0689                     \n",
       "19                                          4620.2451                     \n",
       "20                                          5989.5137                     \n",
       "21                                          3232.8617                     \n",
       "22                                          7718.4614                     \n",
       "23                                          5884.4780                     \n",
       "24                                          3617.6115                     \n",
       "25                                          4901.4414                     \n",
       "26                                          6626.6456                     \n",
       "27                                         11269.0131                     \n",
       "28                                         10739.9410                     \n",
       "29                                          5053.2627                     \n",
       "30                                          7906.1558                     \n",
       "31                                          9283.5354                     \n",
       "32                                          9826.6800                     \n",
       "33                                          8768.8648                     \n",
       "34                                          8614.6913                     \n",
       "35                                         12963.7621                     \n",
       "36                                          7226.6556                     \n",
       "37                                         13156.7823                     \n",
       "38                                         12641.8175                     \n",
       "\n",
       "    D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)a (ng/mgDW)  \\\n",
       "0                                           2111.7588                         \n",
       "1                                           3021.2819                         \n",
       "2                                           3337.7381                         \n",
       "3                                           1323.9867                         \n",
       "4                                           3267.2391                         \n",
       "5                                           3573.7992                         \n",
       "6                                           1025.4382                         \n",
       "7                                           2948.5286                         \n",
       "8                                           5013.5842                         \n",
       "9                                           5309.6167                         \n",
       "10                                          5164.9980                         \n",
       "11                                          5706.8747                         \n",
       "12                                          6584.2552                         \n",
       "13                                          3093.1501                         \n",
       "14                                          4426.4558                         \n",
       "15                                          5647.5267                         \n",
       "16                                          2227.5835                         \n",
       "17                                          6237.4231                         \n",
       "18                                          4105.4536                         \n",
       "19                                          4545.9803                         \n",
       "20                                          5800.6541                         \n",
       "21                                          4231.9317                         \n",
       "22                                          6893.0755                         \n",
       "23                                          5648.1436                         \n",
       "24                                          6559.7714                         \n",
       "25                                          7819.6805                         \n",
       "26                                         14657.6659                         \n",
       "27                                         10791.5548                         \n",
       "28                                         12761.6980                         \n",
       "29                                         13948.7577                         \n",
       "30                                         14372.6935                         \n",
       "31                                         13148.3921                         \n",
       "32                                         11830.3676                         \n",
       "33                                          8671.3288                         \n",
       "34                                          6779.6703                         \n",
       "35                                          8380.9652                         \n",
       "36                                         14596.3907                         \n",
       "37                                          9308.1109                         \n",
       "38                                         11557.2500                         \n",
       "\n",
       "    D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)b (ng/mgDW)  \\\n",
       "0                                           3867.7323                         \n",
       "1                                           6108.1208                         \n",
       "2                                           6825.8712                         \n",
       "3                                           1500.4293                         \n",
       "4                                           4251.3942                         \n",
       "5                                           4311.4706                         \n",
       "6                                           3431.3947                         \n",
       "7                                           6132.7884                         \n",
       "8                                           5106.3950                         \n",
       "9                                           4955.9446                         \n",
       "10                                          5735.7544                         \n",
       "11                                          6863.9474                         \n",
       "12                                          7060.6542                         \n",
       "13                                          7532.2972                         \n",
       "14                                          9911.1397                         \n",
       "15                                         12249.6050                         \n",
       "16                                          7911.2152                         \n",
       "17                                          9393.5509                         \n",
       "18                                         10063.2202                         \n",
       "19                                          8759.1566                         \n",
       "20                                         12207.3308                         \n",
       "21                                          9885.1179                         \n",
       "22                                         12764.1458                         \n",
       "23                                         12109.3949                         \n",
       "24                                         13706.0596                         \n",
       "25                                         13469.2637                         \n",
       "26                                         15065.5315                         \n",
       "27                                         22790.6995                         \n",
       "28                                         18869.7382                         \n",
       "29                                         11435.4704                         \n",
       "30                                         21500.5534                         \n",
       "31                                         15581.7947                         \n",
       "32                                         19690.3235                         \n",
       "33                                         18472.8972                         \n",
       "34                                         14260.4948                         \n",
       "35                                         18671.4740                         \n",
       "36                                         12184.7311                         \n",
       "37                                         18315.9860                         \n",
       "38                                         22442.7703                         \n",
       "\n",
       "    L-(+)-Rhamnopyranose, tetrakis(trimethylsilyl) ether (ng/mgDW)  \\\n",
       "0                                           1598.1519                \n",
       "1                                           1604.7759                \n",
       "2                                           1622.7639                \n",
       "3                                           2113.6540                \n",
       "4                                           1313.0239                \n",
       "5                                           1819.6147                \n",
       "6                                           2986.2675                \n",
       "7                                           2917.7430                \n",
       "8                                           1089.5177                \n",
       "9                                           1908.7898                \n",
       "10                                          2256.4127                \n",
       "11                                          2411.3303                \n",
       "12                                          2150.3756                \n",
       "13                                         16791.1955                \n",
       "14                                         24846.1783                \n",
       "15                                         21110.1765                \n",
       "16                                          1138.9473                \n",
       "17                                         20337.8420                \n",
       "18                                         18961.8507                \n",
       "19                                         16653.0206                \n",
       "20                                         21621.2563                \n",
       "21                                         26874.7385                \n",
       "22                                         27478.2238                \n",
       "23                                         35836.2540                \n",
       "24                                         37265.9392                \n",
       "25                                         45687.0400                \n",
       "26                                         74817.5015                \n",
       "27                                         67539.1681                \n",
       "28                                         57359.2659                \n",
       "29                                         67734.0073                \n",
       "30                                         69445.0772                \n",
       "31                                         78494.4942                \n",
       "32                                         62818.0948                \n",
       "33                                         47627.8532                \n",
       "34                                         30918.3873                \n",
       "35                                         57978.5277                \n",
       "36                                         83668.3078                \n",
       "37                                         50973.7652                \n",
       "38                                         77953.4729                \n",
       "\n",
       "    d-(+)-Xylose, tetrakis(trimethylsilyl) ether_a (ng/mgDW)  \\\n",
       "0                                           8289.1802          \n",
       "1                                           9531.9010          \n",
       "2                                          18170.9729          \n",
       "3                                          10974.8699          \n",
       "4                                          12768.9873          \n",
       "5                                          16346.1454          \n",
       "6                                          12572.4637          \n",
       "7                                          18136.4480          \n",
       "8                                          14758.8767          \n",
       "9                                          16357.0245          \n",
       "10                                         22345.5137          \n",
       "11                                         22863.3335          \n",
       "12                                         26469.1026          \n",
       "13                                         25237.1399          \n",
       "14                                         22865.7155          \n",
       "15                                         32073.8436          \n",
       "16                                         27512.3856          \n",
       "17                                         31295.3884          \n",
       "18                                         31016.3273          \n",
       "19                                         24372.4750          \n",
       "20                                         35137.1178          \n",
       "21                                         26476.9082          \n",
       "22                                         39120.2272          \n",
       "23                                         37789.1819          \n",
       "24                                         34970.3732          \n",
       "25                                         39463.8774          \n",
       "26                                         60427.3764          \n",
       "27                                         57726.0759          \n",
       "28                                         55056.8390          \n",
       "29                                         50751.2852          \n",
       "30                                         52981.8033          \n",
       "31                                         69305.3605          \n",
       "32                                         54242.6161          \n",
       "33                                         40665.3798          \n",
       "34                                         37327.5564          \n",
       "35                                         55977.9738          \n",
       "36                                         64658.6529          \n",
       "37                                         50660.8040          \n",
       "38                                         61873.0711          \n",
       "\n",
       "    d-(+)-Xylose, tetrakis(trimethylsilyl) ether_b (ng/mgDW)  \\\n",
       "0                                           6951.8753          \n",
       "1                                           7688.7216          \n",
       "2                                          15749.2981          \n",
       "3                                           3253.5492          \n",
       "4                                          10444.1509          \n",
       "5                                          13234.3753          \n",
       "6                                          11249.9748          \n",
       "7                                          16799.5886          \n",
       "8                                          11803.5458          \n",
       "9                                          14345.9606          \n",
       "10                                         18706.2415          \n",
       "11                                         16440.3313          \n",
       "12                                         21722.8634          \n",
       "13                                         23565.3491          \n",
       "14                                          5906.0217          \n",
       "15                                         27940.4666          \n",
       "16                                         27290.8995          \n",
       "17                                         27183.2176          \n",
       "18                                         28019.4888          \n",
       "19                                         23464.0218          \n",
       "20                                         32023.6647          \n",
       "21                                         22779.2183          \n",
       "22                                         33376.9464          \n",
       "23                                         33960.4670          \n",
       "24                                         32815.7020          \n",
       "25                                         36893.3179          \n",
       "26                                         57117.4695          \n",
       "27                                         52220.5635          \n",
       "28                                         55626.4696          \n",
       "29                                         50475.3464          \n",
       "30                                         52046.0055          \n",
       "31                                         67398.1422          \n",
       "32                                         49596.8162          \n",
       "33                                         39596.7941          \n",
       "34                                         20789.5634          \n",
       "35                                         55086.0108          \n",
       "36                                         54438.7101          \n",
       "37                                         32776.7370          \n",
       "38                                         46073.6426          \n",
       "\n",
       "    D-(+)-Galactopyranose, pentakis(trimethylsilyl) ether (isomer 1) (ng/mgDW)  \\\n",
       "0                                           1241.8621                            \n",
       "1                                           1217.4525                            \n",
       "2                                           1315.2893                            \n",
       "3                                           1732.3578                            \n",
       "4                                           1795.9070                            \n",
       "5                                           1901.7910                            \n",
       "6                                           2517.1858                            \n",
       "7                                           1919.8846                            \n",
       "8                                           1399.3945                            \n",
       "9                                           1879.7393                            \n",
       "10                                          2250.2555                            \n",
       "11                                          2573.9648                            \n",
       "12                                          1660.3498                            \n",
       "13                                           588.1389                            \n",
       "14                                           660.2508                            \n",
       "15                                           708.6640                            \n",
       "16                                           833.1374                            \n",
       "17                                           417.0830                            \n",
       "18                                           330.9986                            \n",
       "19                                           387.6102                            \n",
       "20                                           395.9458                            \n",
       "21                                           190.3847                            \n",
       "22                                           333.5396                            \n",
       "23                                           415.0906                            \n",
       "24                                           395.0062                            \n",
       "25                                           535.3546                            \n",
       "26                                         13218.6088                            \n",
       "27                                          9660.8339                            \n",
       "28                                          9957.6272                            \n",
       "29                                         10588.6104                            \n",
       "30                                         12560.2336                            \n",
       "31                                          9856.0967                            \n",
       "32                                          8356.0704                            \n",
       "33                                          9191.0825                            \n",
       "34                                          6385.2376                            \n",
       "35                                          8668.4380                            \n",
       "36                                         10048.0694                            \n",
       "37                                          4105.3539                            \n",
       "38                                         12955.8610                            \n",
       "\n",
       "    D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-a (ng/mgDW)  \\\n",
       "0                                           1258.1763              \n",
       "1                                           1189.9374              \n",
       "2                                           1951.2406              \n",
       "3                                           2354.9516              \n",
       "4                                           2574.8960              \n",
       "5                                           3251.3935              \n",
       "6                                           2776.5297              \n",
       "7                                           3838.2875              \n",
       "8                                           1978.1640              \n",
       "9                                           3066.0061              \n",
       "10                                          3918.6942              \n",
       "11                                          5230.3834              \n",
       "12                                          4439.6651              \n",
       "13                                          2517.6025              \n",
       "14                                          1846.5741              \n",
       "15                                          3789.5173              \n",
       "16                                          3597.6465              \n",
       "17                                          1716.2400              \n",
       "18                                          2182.6583              \n",
       "19                                          1124.9440              \n",
       "20                                          1540.7647              \n",
       "21                                           503.8021              \n",
       "22                                          1022.7682              \n",
       "23                                          2110.9283              \n",
       "24                                          1465.2258              \n",
       "25                                          1103.5598              \n",
       "26                                         13657.2404              \n",
       "27                                         11119.8840              \n",
       "28                                         11614.8538              \n",
       "29                                          5439.8191              \n",
       "30                                         11878.4316              \n",
       "31                                         13642.1941              \n",
       "32                                          7154.3671              \n",
       "33                                          3899.3544              \n",
       "34                                          4950.8860              \n",
       "35                                          8212.8258              \n",
       "36                                         12325.8969              \n",
       "37                                          7223.0310              \n",
       "38                                         11925.6835              \n",
       "\n",
       "    Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-a (ng/mgDW)  \\\n",
       "0                                           1898.1080                      \n",
       "1                                           2941.2985                      \n",
       "2                                           4503.6252                      \n",
       "3                                           2635.3161                      \n",
       "4                                           3225.5836                      \n",
       "5                                           3888.0249                      \n",
       "6                                           2678.4054                      \n",
       "7                                           3990.7584                      \n",
       "8                                           4009.3043                      \n",
       "9                                           5196.6502                      \n",
       "10                                          4368.1885                      \n",
       "11                                          4292.2506                      \n",
       "12                                          6457.7580                      \n",
       "13                                          1755.2384                      \n",
       "14                                          1801.0194                      \n",
       "15                                          1997.1351                      \n",
       "16                                          1344.6326                      \n",
       "17                                           815.2888                      \n",
       "18                                           827.4429                      \n",
       "19                                          1281.8510                      \n",
       "20                                          1044.1043                      \n",
       "21                                           790.9098                      \n",
       "22                                          1424.4132                      \n",
       "23                                          1610.4995                      \n",
       "24                                          1176.3096                      \n",
       "25                                          1354.7018                      \n",
       "26                                         19802.0544                      \n",
       "27                                         15085.0689                      \n",
       "28                                         13342.6021                      \n",
       "29                                         15817.7938                      \n",
       "30                                         17526.8805                      \n",
       "31                                         15969.5311                      \n",
       "32                                          7774.9720                      \n",
       "33                                          5745.1656                      \n",
       "34                                          4168.9909                      \n",
       "35                                          9369.7433                      \n",
       "36                                          6954.0202                      \n",
       "37                                          9534.3518                      \n",
       "38                                         12810.5348                      \n",
       "\n",
       "    L(-)-Fucose, tetrakis(trimethylsilyl) ether (ng/mgDW)  \\\n",
       "0                                            353.6359       \n",
       "1                                            345.8991       \n",
       "2                                            947.0310       \n",
       "3                                           1094.5469       \n",
       "4                                            515.7829       \n",
       "5                                            684.1404       \n",
       "6                                           1538.3852       \n",
       "7                                           1721.9848       \n",
       "8                                            395.3975       \n",
       "9                                            713.4756       \n",
       "10                                          1564.5327       \n",
       "11                                          1553.0742       \n",
       "12                                          1379.1838       \n",
       "13                                           469.1056       \n",
       "14                                           469.3064       \n",
       "15                                           718.8834       \n",
       "16                                           645.4185       \n",
       "17                                           706.7308       \n",
       "18                                           800.8832       \n",
       "19                                           424.2597       \n",
       "20                                           612.4656       \n",
       "21                                           186.3613       \n",
       "22                                           477.3518       \n",
       "23                                           500.5281       \n",
       "24                                           348.0835       \n",
       "25                                           278.0877       \n",
       "26                                         17796.2947       \n",
       "27                                          1561.3525       \n",
       "28                                          1581.4217       \n",
       "29                                         11790.3720       \n",
       "30                                         22516.4910       \n",
       "31                                          2239.8038       \n",
       "32                                          1460.7865       \n",
       "33                                          3569.6048       \n",
       "34                                          2694.5217       \n",
       "35                                          1305.5890       \n",
       "36                                          4506.2657       \n",
       "37                                          7581.0335       \n",
       "38                                          8824.3315       \n",
       "\n",
       "    Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-b (ng/mgDW)  \\\n",
       "0                                            404.1401                      \n",
       "1                                            778.4260                      \n",
       "2                                            986.9051                      \n",
       "3                                           1131.8313                      \n",
       "4                                            695.2967                      \n",
       "5                                            794.2461                      \n",
       "6                                           1270.4763                      \n",
       "7                                           1256.1147                      \n",
       "8                                            575.3774                      \n",
       "9                                            834.2031                      \n",
       "10                                          1331.5451                      \n",
       "11                                          1320.7393                      \n",
       "12                                          1469.5274                      \n",
       "13                                           636.0314                      \n",
       "14                                           767.7847                      \n",
       "15                                          1030.8274                      \n",
       "16                                           844.9433                      \n",
       "17                                           936.6568                      \n",
       "18                                          1190.6365                      \n",
       "19                                           504.8191                      \n",
       "20                                          1098.8166                      \n",
       "21                                           726.6225                      \n",
       "22                                           559.4255                      \n",
       "23                                           828.4077                      \n",
       "24                                           822.0509                      \n",
       "25                                           715.5992                      \n",
       "26                                          2625.5707                      \n",
       "27                                          2671.6119                      \n",
       "28                                          1931.9915                      \n",
       "29                                          3269.7142                      \n",
       "30                                          2167.8693                      \n",
       "31                                          3105.8256                      \n",
       "32                                          2031.7092                      \n",
       "33                                          1239.5990                      \n",
       "34                                           966.1325                      \n",
       "35                                          1420.0967                      \n",
       "36                                          4681.3585                      \n",
       "37                                          1422.1119                      \n",
       "38                                          5575.0208                      \n",
       "\n",
       "    Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D- (ng/mgDW)  \\\n",
       "0                                            578.5170                     \n",
       "1                                           1058.2810                     \n",
       "2                                           1174.2637                     \n",
       "3                                           1412.5451                     \n",
       "4                                            954.6103                     \n",
       "5                                           1101.2830                     \n",
       "6                                           1866.6915                     \n",
       "7                                           1612.6722                     \n",
       "8                                            820.2127                     \n",
       "9                                           1080.2603                     \n",
       "10                                          1813.2819                     \n",
       "11                                          1631.6466                     \n",
       "12                                          1994.0743                     \n",
       "13                                           818.0907                     \n",
       "14                                           742.7905                     \n",
       "15                                          1415.7679                     \n",
       "16                                          1258.2072                     \n",
       "17                                          1122.4269                     \n",
       "18                                          1652.2535                     \n",
       "19                                           688.5547                     \n",
       "20                                          1393.9991                     \n",
       "21                                           255.4845                     \n",
       "22                                           726.8922                     \n",
       "23                                           958.3508                     \n",
       "24                                           610.9958                     \n",
       "25                                           528.2247                     \n",
       "26                                          4565.6435                     \n",
       "27                                          5089.3348                     \n",
       "28                                          4847.9828                     \n",
       "29                                          2002.1117                     \n",
       "30                                          4678.6738                     \n",
       "31                                          6585.9259                     \n",
       "32                                          3771.4271                     \n",
       "33                                          2041.8559                     \n",
       "34                                          1781.3752                     \n",
       "35                                          2508.7982                     \n",
       "36                                          3080.2584                     \n",
       "37                                          3454.6149                     \n",
       "38                                          3752.8265                     \n",
       "\n",
       "    .beta.-D-Galactofuranose, 1,2,3,5,6-pentakis-O-(trimethylsilyl)- (ng/mgDW)  \\\n",
       "0                                           1837.3137                            \n",
       "1                                           3374.6216                            \n",
       "2                                           3727.5864                            \n",
       "3                                           4405.2801                            \n",
       "4                                           3037.9401                            \n",
       "5                                           3491.2655                            \n",
       "6                                           5928.9330                            \n",
       "7                                           5122.1241                            \n",
       "8                                           2604.4277                            \n",
       "9                                           3431.0925                            \n",
       "10                                          5758.0014                            \n",
       "11                                          5175.3423                            \n",
       "12                                          6340.0788                            \n",
       "13                                          2654.4326                            \n",
       "14                                          2320.4500                            \n",
       "15                                          4498.6632                            \n",
       "16                                          3995.8730                            \n",
       "17                                          3565.0208                            \n",
       "18                                          5247.8943                            \n",
       "19                                          2185.1065                            \n",
       "20                                          4427.1244                            \n",
       "21                                           819.0334                            \n",
       "22                                          2308.7347                            \n",
       "23                                          3039.7850                            \n",
       "24                                          1941.8866                            \n",
       "25                                          1678.2206                            \n",
       "26                                         14491.8387                            \n",
       "27                                         15951.2609                            \n",
       "28                                         15393.2931                            \n",
       "29                                          6405.2734                            \n",
       "30                                         14858.8883                            \n",
       "31                                         20913.8648                            \n",
       "32                                         11976.6681                            \n",
       "33                                          6493.5138                            \n",
       "34                                          5652.0386                            \n",
       "35                                          7968.1542                            \n",
       "36                                          9775.9384                            \n",
       "37                                         11017.7269                            \n",
       "38                                         11919.5633                            \n",
       "\n",
       "    D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-b (ng/mgDW)  \n",
       "0                                           1234.0681             \n",
       "1                                           2238.9342             \n",
       "2                                           2654.2676             \n",
       "3                                           1668.8095             \n",
       "4                                           1760.4108             \n",
       "5                                           2259.9663             \n",
       "6                                           1820.3721             \n",
       "7                                           2735.4044             \n",
       "8                                           2126.2819             \n",
       "9                                           2785.9408             \n",
       "10                                          3057.6151             \n",
       "11                                          3637.5251             \n",
       "12                                          4154.0679             \n",
       "13                                          2144.4497             \n",
       "14                                          1879.0881             \n",
       "15                                          3165.1209             \n",
       "16                                          2447.3920             \n",
       "17                                          2906.5995             \n",
       "18                                          3548.5833             \n",
       "19                                          1769.0075             \n",
       "20                                          3392.1032             \n",
       "21                                           641.4213             \n",
       "22                                          1879.9750             \n",
       "23                                          2416.9183             \n",
       "24                                          1548.2858             \n",
       "25                                          1368.2589             \n",
       "26                                         10123.1243             \n",
       "27                                          8853.3472             \n",
       "28                                          7879.9726             \n",
       "29                                          5102.1998             \n",
       "30                                          8654.9742             \n",
       "31                                          9760.0363             \n",
       "32                                          7721.2866             \n",
       "33                                          5013.4542             \n",
       "34                                          3743.2530             \n",
       "35                                          5787.2741             \n",
       "36                                          7188.7327             \n",
       "37                                          6219.5638             \n",
       "38                                          8043.7675             "
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_cellwall = pd.read_csv(\"C:\\\\Users\\\\sanus\\\\Downloads\\\\Wheat_data\\\\Wheat_cell_wall_processed.csv\")\n",
    "df_ex_wheat_cellwall"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)-, L- (ng/mgDW)</th>\n",
       "      <th>D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)a (ng/mgDW)</th>\n",
       "      <th>D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)b (ng/mgDW)</th>\n",
       "      <th>L-(+)-Rhamnopyranose, tetrakis(trimethylsilyl) ether (ng/mgDW)</th>\n",
       "      <th>d-(+)-Xylose, tetrakis(trimethylsilyl) ether_a (ng/mgDW)</th>\n",
       "      <th>d-(+)-Xylose, tetrakis(trimethylsilyl) ether_b (ng/mgDW)</th>\n",
       "      <th>D-(+)-Galactopyranose, pentakis(trimethylsilyl) ether (isomer 1) (ng/mgDW)</th>\n",
       "      <th>D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-a (ng/mgDW)</th>\n",
       "      <th>Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-a (ng/mgDW)</th>\n",
       "      <th>L(-)-Fucose, tetrakis(trimethylsilyl) ether (ng/mgDW)</th>\n",
       "      <th>Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-b (ng/mgDW)</th>\n",
       "      <th>Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D- (ng/mgDW)</th>\n",
       "      <th>.beta.-D-Galactofuranose, 1,2,3,5,6-pentakis-O-(trimethylsilyl)- (ng/mgDW)</th>\n",
       "      <th>D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-b (ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>2788.902146</td>\n",
       "      <td>3722.238415</td>\n",
       "      <td>5088.607469</td>\n",
       "      <td>1984.032377</td>\n",
       "      <td>16121.909185</td>\n",
       "      <td>12953.113569</td>\n",
       "      <td>1800.418000</td>\n",
       "      <td>2909.871185</td>\n",
       "      <td>3852.713208</td>\n",
       "      <td>985.159231</td>\n",
       "      <td>988.371431</td>\n",
       "      <td>1315.256892</td>\n",
       "      <td>4171.846708</td>\n",
       "      <td>2471.820292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>9544.446708</td>\n",
       "      <td>11600.372731</td>\n",
       "      <td>17637.112662</td>\n",
       "      <td>63640.609469</td>\n",
       "      <td>54742.676492</td>\n",
       "      <td>48710.943915</td>\n",
       "      <td>9657.855646</td>\n",
       "      <td>9464.959054</td>\n",
       "      <td>11838.593031</td>\n",
       "      <td>6725.220646</td>\n",
       "      <td>2546.816292</td>\n",
       "      <td>3704.679131</td>\n",
       "      <td>11755.232500</td>\n",
       "      <td>7237.768177</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>5028.126269</td>\n",
       "      <td>5172.063838</td>\n",
       "      <td>10766.269038</td>\n",
       "      <td>24200.204823</td>\n",
       "      <td>31333.150846</td>\n",
       "      <td>27324.521646</td>\n",
       "      <td>476.246492</td>\n",
       "      <td>1886.325508</td>\n",
       "      <td>1324.888185</td>\n",
       "      <td>510.574277</td>\n",
       "      <td>820.201662</td>\n",
       "      <td>936.310654</td>\n",
       "      <td>2975.555777</td>\n",
       "      <td>2239.015654</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample  Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)-, L- (ng/mgDW)  \\\n",
       "0   leaf                                        2788.902146                     \n",
       "1   stem                                        9544.446708                     \n",
       "2   root                                        5028.126269                     \n",
       "\n",
       "   D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)a (ng/mgDW)  \\\n",
       "0                                        3722.238415                         \n",
       "1                                       11600.372731                         \n",
       "2                                        5172.063838                         \n",
       "\n",
       "   D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)b (ng/mgDW)  \\\n",
       "0                                        5088.607469                         \n",
       "1                                       17637.112662                         \n",
       "2                                       10766.269038                         \n",
       "\n",
       "   L-(+)-Rhamnopyranose, tetrakis(trimethylsilyl) ether (ng/mgDW)  \\\n",
       "0                                        1984.032377                \n",
       "1                                       63640.609469                \n",
       "2                                       24200.204823                \n",
       "\n",
       "   d-(+)-Xylose, tetrakis(trimethylsilyl) ether_a (ng/mgDW)  \\\n",
       "0                                       16121.909185          \n",
       "1                                       54742.676492          \n",
       "2                                       31333.150846          \n",
       "\n",
       "   d-(+)-Xylose, tetrakis(trimethylsilyl) ether_b (ng/mgDW)  \\\n",
       "0                                       12953.113569          \n",
       "1                                       48710.943915          \n",
       "2                                       27324.521646          \n",
       "\n",
       "   D-(+)-Galactopyranose, pentakis(trimethylsilyl) ether (isomer 1) (ng/mgDW)  \\\n",
       "0                                        1800.418000                            \n",
       "1                                        9657.855646                            \n",
       "2                                         476.246492                            \n",
       "\n",
       "   D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-a (ng/mgDW)  \\\n",
       "0                                        2909.871185              \n",
       "1                                        9464.959054              \n",
       "2                                        1886.325508              \n",
       "\n",
       "   Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-a (ng/mgDW)  \\\n",
       "0                                        3852.713208                      \n",
       "1                                       11838.593031                      \n",
       "2                                        1324.888185                      \n",
       "\n",
       "   L(-)-Fucose, tetrakis(trimethylsilyl) ether (ng/mgDW)  \\\n",
       "0                                         985.159231       \n",
       "1                                        6725.220646       \n",
       "2                                         510.574277       \n",
       "\n",
       "   Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-b (ng/mgDW)  \\\n",
       "0                                         988.371431                      \n",
       "1                                        2546.816292                      \n",
       "2                                         820.201662                      \n",
       "\n",
       "   Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D- (ng/mgDW)  \\\n",
       "0                                        1315.256892                     \n",
       "1                                        3704.679131                     \n",
       "2                                         936.310654                     \n",
       "\n",
       "   .beta.-D-Galactofuranose, 1,2,3,5,6-pentakis-O-(trimethylsilyl)- (ng/mgDW)  \\\n",
       "0                                        4171.846708                            \n",
       "1                                       11755.232500                            \n",
       "2                                        2975.555777                            \n",
       "\n",
       "   D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-b (ng/mgDW)  \n",
       "0                                        2471.820292             \n",
       "1                                        7237.768177             \n",
       "2                                        2239.015654             "
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_cellwall_processed = pd.DataFrame(data={\"sample\":[\"leaf\",\"stem\",\"root\"]})\n",
    "\n",
    "organTagDict = {\"leaf\":\"L\",\"root\":\"R\",\"stem\":\"S\"}\n",
    "\n",
    "for col in df_ex_wheat_cellwall.columns[1:]:\n",
    "    tempList = list()\n",
    "    for organ in organTagDict.keys():\n",
    "        organTag = organTagDict[organ]\n",
    "        temp = df_ex_wheat_cellwall[df_ex_wheat_cellwall[\"Sample\"].str.contains(organTag)][col]\n",
    "        tempList.append(sum(temp)/len(temp))\n",
    "    df_ex_wheat_cellwall_processed[col]=tempList\n",
    "\n",
    "df_ex_wheat_cellwall_processed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "\n",
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>D-rhamnose (ng/mgDW)</th>\n",
       "      <th>L-arabinose A(ng/mgDW)</th>\n",
       "      <th>L-arabinose B(ng/mgDW)</th>\n",
       "      <th>L-rhamnose (ng/mgDW)</th>\n",
       "      <th>D-Xylose A(ng/mgDW)</th>\n",
       "      <th>D-Xylose B(ng/mgDW)</th>\n",
       "      <th>Galactose (ng/mgDW)</th>\n",
       "      <th>D-glucose A(ng/mgDW)</th>\n",
       "      <th>Glucose A(ng/mgDW)</th>\n",
       "      <th>L-fucose (ng/mgDW)</th>\n",
       "      <th>Glucose B(ng/mgDW)</th>\n",
       "      <th>Glucose C(ng/mgDW)</th>\n",
       "      <th>Galactofuranose (ng/mgDW)</th>\n",
       "      <th>D-glucose B(ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>2788.902146</td>\n",
       "      <td>3722.238415</td>\n",
       "      <td>5088.607469</td>\n",
       "      <td>1984.032377</td>\n",
       "      <td>16121.909185</td>\n",
       "      <td>12953.113569</td>\n",
       "      <td>1800.418000</td>\n",
       "      <td>2909.871185</td>\n",
       "      <td>3852.713208</td>\n",
       "      <td>985.159231</td>\n",
       "      <td>988.371431</td>\n",
       "      <td>1315.256892</td>\n",
       "      <td>4171.846708</td>\n",
       "      <td>2471.820292</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>9544.446708</td>\n",
       "      <td>11600.372731</td>\n",
       "      <td>17637.112662</td>\n",
       "      <td>63640.609469</td>\n",
       "      <td>54742.676492</td>\n",
       "      <td>48710.943915</td>\n",
       "      <td>9657.855646</td>\n",
       "      <td>9464.959054</td>\n",
       "      <td>11838.593031</td>\n",
       "      <td>6725.220646</td>\n",
       "      <td>2546.816292</td>\n",
       "      <td>3704.679131</td>\n",
       "      <td>11755.232500</td>\n",
       "      <td>7237.768177</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>5028.126269</td>\n",
       "      <td>5172.063838</td>\n",
       "      <td>10766.269038</td>\n",
       "      <td>24200.204823</td>\n",
       "      <td>31333.150846</td>\n",
       "      <td>27324.521646</td>\n",
       "      <td>476.246492</td>\n",
       "      <td>1886.325508</td>\n",
       "      <td>1324.888185</td>\n",
       "      <td>510.574277</td>\n",
       "      <td>820.201662</td>\n",
       "      <td>936.310654</td>\n",
       "      <td>2975.555777</td>\n",
       "      <td>2239.015654</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample  D-rhamnose (ng/mgDW)  L-arabinose A(ng/mgDW)  \\\n",
       "0   leaf           2788.902146             3722.238415   \n",
       "1   stem           9544.446708            11600.372731   \n",
       "2   root           5028.126269             5172.063838   \n",
       "\n",
       "   L-arabinose B(ng/mgDW)  L-rhamnose (ng/mgDW)  D-Xylose A(ng/mgDW)  \\\n",
       "0             5088.607469           1984.032377         16121.909185   \n",
       "1            17637.112662          63640.609469         54742.676492   \n",
       "2            10766.269038          24200.204823         31333.150846   \n",
       "\n",
       "   D-Xylose B(ng/mgDW)  Galactose (ng/mgDW)  D-glucose A(ng/mgDW)  \\\n",
       "0         12953.113569          1800.418000           2909.871185   \n",
       "1         48710.943915          9657.855646           9464.959054   \n",
       "2         27324.521646           476.246492           1886.325508   \n",
       "\n",
       "   Glucose A(ng/mgDW)  L-fucose (ng/mgDW)  Glucose B(ng/mgDW)  \\\n",
       "0         3852.713208          985.159231          988.371431   \n",
       "1        11838.593031         6725.220646         2546.816292   \n",
       "2         1324.888185          510.574277          820.201662   \n",
       "\n",
       "   Glucose C(ng/mgDW)  Galactofuranose (ng/mgDW)  D-glucose B(ng/mgDW)  \n",
       "0         1315.256892                4171.846708           2471.820292  \n",
       "1         3704.679131               11755.232500           7237.768177  \n",
       "2          936.310654                2975.555777           2239.015654  "
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_cellwall_processed = df_ex_wheat_cellwall_processed.rename({\"Mannose, 6-deoxy-2,3,4,5-tetrakis-O-(trimethylsilyl)-, L- (ng/mgDW)\":\"D-rhamnose (ng/mgDW)\",\n",
    "                                       \"D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)a (ng/mgDW)\":\"L-arabinose A(ng/mgDW)\",\n",
    "                                       \"D-Arabinopyranose, tetrakis(trimethylsilyl) ether (isomer 1)b (ng/mgDW)\":\"L-arabinose B(ng/mgDW)\",\n",
    "                                       \"L-(+)-Rhamnopyranose, tetrakis(trimethylsilyl) ether (ng/mgDW)\":\"L-rhamnose (ng/mgDW)\",\n",
    "                                       \"d-(+)-Xylose, tetrakis(trimethylsilyl) ether_a (ng/mgDW)\":\"D-Xylose A(ng/mgDW)\",\n",
    "                                       \"d-(+)-Xylose, tetrakis(trimethylsilyl) ether_b (ng/mgDW)\":\"D-Xylose B(ng/mgDW)\",\n",
    "                                       \"D-(+)-Galactopyranose, pentakis(trimethylsilyl) ether (isomer 1) (ng/mgDW)\":\"Galactose (ng/mgDW)\",\n",
    "                                       \"L(-)-Fucose, tetrakis(trimethylsilyl) ether (ng/mgDW)\":\"L-fucose (ng/mgDW)\",\n",
    "                                       \"Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-a (ng/mgDW)\":\"Glucose A(ng/mgDW)\",\n",
    "                                       \"Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D-b (ng/mgDW)\":\"Glucose B(ng/mgDW)\",\n",
    "                                       \"Glucopyranose, 1,2,3,4,6-pentakis-O-(trimethylsilyl)-, D- (ng/mgDW)\":\"Glucose C(ng/mgDW)\",\n",
    "                                       \".beta.-D-Galactofuranose, 1,2,3,5,6-pentakis-O-(trimethylsilyl)- (ng/mgDW)\":\"Galactofuranose (ng/mgDW)\",\n",
    "                                       \"D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-a (ng/mgDW)\":\"D-glucose A(ng/mgDW)\",\n",
    "                                       \"D-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-b (ng/mgDW)\":\"D-glucose B(ng/mgDW)\"},axis=1)\n",
    "df_ex_wheat_cellwall_processed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
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       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sample</th>\n",
       "      <th>l-Alanine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>L-Leucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>Butanedioic acid, bis(trimethylsilyl) ester-succinate (ng/mgDW)</th>\n",
       "      <th>2-Butenedioic acid (E)-, bis(trimethylsilyl) ester-fumarate (ng/mgDW)</th>\n",
       "      <th>Serine, bis(trimethylsilyl)- (ng/mgDW)</th>\n",
       "      <th>Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>...</th>\n",
       "      <th>D-Fructose, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, O-methyloxime (ng/mgDW)</th>\n",
       "      <th>Tyrosine, O-trimethylsilyl-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>D-(-)-Fructose, pentakis(trimethylsilyl) ether, methyloxime (syn) (ng/mgDW)</th>\n",
       "      <th>d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)</th>\n",
       "      <th>d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)</th>\n",
       "      <th>d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)</th>\n",
       "      <th>d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)</th>\n",
       "      <th>D-(+)-Galactose, pentakis(trimethylsilyl) ether, trimethylsilyloxime (isomer 2) (ng/mgDW)</th>\n",
       "      <th>Myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)- (ng/mgDW)</th>\n",
       "      <th>D-(+)-Trehalose, octakis(trimethylsilyl) ether (ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>R3</td>\n",
       "      <td>3.0292</td>\n",
       "      <td>43.1523</td>\n",
       "      <td>40.9854</td>\n",
       "      <td>26.2243</td>\n",
       "      <td>20.8935</td>\n",
       "      <td>75.2284</td>\n",
       "      <td>38.0157</td>\n",
       "      <td>199.5439</td>\n",
       "      <td>21.1711</td>\n",
       "      <td>...</td>\n",
       "      <td>1581.2265</td>\n",
       "      <td>207.8846</td>\n",
       "      <td>1575.2357</td>\n",
       "      <td>225.3139</td>\n",
       "      <td>622.4308</td>\n",
       "      <td>496.7171</td>\n",
       "      <td>239.2561</td>\n",
       "      <td>238.6710</td>\n",
       "      <td>53.7289</td>\n",
       "      <td>1266.5782</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>R4</td>\n",
       "      <td>28.2083</td>\n",
       "      <td>37.9520</td>\n",
       "      <td>36.6217</td>\n",
       "      <td>20.6008</td>\n",
       "      <td>17.0486</td>\n",
       "      <td>33.5996</td>\n",
       "      <td>21.4436</td>\n",
       "      <td>126.0114</td>\n",
       "      <td>20.5146</td>\n",
       "      <td>...</td>\n",
       "      <td>874.3401</td>\n",
       "      <td>128.2551</td>\n",
       "      <td>884.3494</td>\n",
       "      <td>225.4719</td>\n",
       "      <td>622.8696</td>\n",
       "      <td>490.4752</td>\n",
       "      <td>236.1758</td>\n",
       "      <td>234.8377</td>\n",
       "      <td>52.8602</td>\n",
       "      <td>780.1350</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>R5</td>\n",
       "      <td>28.6955</td>\n",
       "      <td>23.0851</td>\n",
       "      <td>21.8858</td>\n",
       "      <td>11.2025</td>\n",
       "      <td>8.0117</td>\n",
       "      <td>39.3067</td>\n",
       "      <td>30.0358</td>\n",
       "      <td>65.0479</td>\n",
       "      <td>8.4896</td>\n",
       "      <td>...</td>\n",
       "      <td>1697.7465</td>\n",
       "      <td>134.1678</td>\n",
       "      <td>1819.4059</td>\n",
       "      <td>378.4856</td>\n",
       "      <td>1045.5725</td>\n",
       "      <td>790.8371</td>\n",
       "      <td>380.8068</td>\n",
       "      <td>377.1561</td>\n",
       "      <td>40.0692</td>\n",
       "      <td>1607.4832</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>R8</td>\n",
       "      <td>7.8905</td>\n",
       "      <td>25.2282</td>\n",
       "      <td>27.2311</td>\n",
       "      <td>14.6379</td>\n",
       "      <td>10.5391</td>\n",
       "      <td>57.0782</td>\n",
       "      <td>44.8041</td>\n",
       "      <td>83.4134</td>\n",
       "      <td>14.8108</td>\n",
       "      <td>...</td>\n",
       "      <td>1455.6796</td>\n",
       "      <td>182.7531</td>\n",
       "      <td>1537.4698</td>\n",
       "      <td>345.9753</td>\n",
       "      <td>955.7568</td>\n",
       "      <td>677.1504</td>\n",
       "      <td>325.4132</td>\n",
       "      <td>323.7392</td>\n",
       "      <td>42.4786</td>\n",
       "      <td>1448.5976</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>R9</td>\n",
       "      <td>16.9523</td>\n",
       "      <td>39.9398</td>\n",
       "      <td>41.2684</td>\n",
       "      <td>24.0569</td>\n",
       "      <td>8.8512</td>\n",
       "      <td>56.4941</td>\n",
       "      <td>72.1254</td>\n",
       "      <td>74.7568</td>\n",
       "      <td>19.2298</td>\n",
       "      <td>...</td>\n",
       "      <td>1179.1450</td>\n",
       "      <td>140.2257</td>\n",
       "      <td>1238.1628</td>\n",
       "      <td>287.8665</td>\n",
       "      <td>795.2752</td>\n",
       "      <td>560.1336</td>\n",
       "      <td>269.7181</td>\n",
       "      <td>268.3318</td>\n",
       "      <td>41.9597</td>\n",
       "      <td>1416.0309</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>R11</td>\n",
       "      <td>95.8635</td>\n",
       "      <td>23.8143</td>\n",
       "      <td>21.9309</td>\n",
       "      <td>12.2203</td>\n",
       "      <td>8.9569</td>\n",
       "      <td>49.9224</td>\n",
       "      <td>32.5882</td>\n",
       "      <td>60.9908</td>\n",
       "      <td>18.1892</td>\n",
       "      <td>...</td>\n",
       "      <td>1559.9804</td>\n",
       "      <td>131.2510</td>\n",
       "      <td>1698.6855</td>\n",
       "      <td>402.9910</td>\n",
       "      <td>1113.1867</td>\n",
       "      <td>796.6606</td>\n",
       "      <td>383.5260</td>\n",
       "      <td>381.0354</td>\n",
       "      <td>41.1317</td>\n",
       "      <td>1343.9871</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>R12</td>\n",
       "      <td>29.9187</td>\n",
       "      <td>29.7612</td>\n",
       "      <td>33.1385</td>\n",
       "      <td>17.3408</td>\n",
       "      <td>7.8958</td>\n",
       "      <td>56.8105</td>\n",
       "      <td>46.0907</td>\n",
       "      <td>51.4098</td>\n",
       "      <td>11.4378</td>\n",
       "      <td>...</td>\n",
       "      <td>2257.7265</td>\n",
       "      <td>143.9960</td>\n",
       "      <td>2576.7087</td>\n",
       "      <td>604.3004</td>\n",
       "      <td>1669.3141</td>\n",
       "      <td>1210.9556</td>\n",
       "      <td>583.1146</td>\n",
       "      <td>579.2229</td>\n",
       "      <td>47.6042</td>\n",
       "      <td>1199.9137</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>R16</td>\n",
       "      <td>25.7168</td>\n",
       "      <td>25.7573</td>\n",
       "      <td>29.0786</td>\n",
       "      <td>16.1695</td>\n",
       "      <td>6.2036</td>\n",
       "      <td>67.6611</td>\n",
       "      <td>51.1668</td>\n",
       "      <td>51.7153</td>\n",
       "      <td>16.6820</td>\n",
       "      <td>...</td>\n",
       "      <td>990.2951</td>\n",
       "      <td>98.9518</td>\n",
       "      <td>1049.2316</td>\n",
       "      <td>322.7317</td>\n",
       "      <td>891.4971</td>\n",
       "      <td>634.3726</td>\n",
       "      <td>305.4634</td>\n",
       "      <td>303.8211</td>\n",
       "      <td>35.6393</td>\n",
       "      <td>1166.0549</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>R19</td>\n",
       "      <td>27.0686</td>\n",
       "      <td>20.0929</td>\n",
       "      <td>21.5374</td>\n",
       "      <td>11.8772</td>\n",
       "      <td>6.9140</td>\n",
       "      <td>52.2446</td>\n",
       "      <td>31.3441</td>\n",
       "      <td>49.6634</td>\n",
       "      <td>15.1210</td>\n",
       "      <td>...</td>\n",
       "      <td>791.1614</td>\n",
       "      <td>72.7343</td>\n",
       "      <td>833.9965</td>\n",
       "      <td>255.9844</td>\n",
       "      <td>707.1460</td>\n",
       "      <td>550.2423</td>\n",
       "      <td>264.8252</td>\n",
       "      <td>263.4633</td>\n",
       "      <td>35.6303</td>\n",
       "      <td>1376.8280</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>R20</td>\n",
       "      <td>28.4097</td>\n",
       "      <td>24.6478</td>\n",
       "      <td>28.4605</td>\n",
       "      <td>13.2124</td>\n",
       "      <td>6.2224</td>\n",
       "      <td>65.2178</td>\n",
       "      <td>61.4706</td>\n",
       "      <td>62.2042</td>\n",
       "      <td>23.8592</td>\n",
       "      <td>...</td>\n",
       "      <td>831.1049</td>\n",
       "      <td>91.3889</td>\n",
       "      <td>874.6115</td>\n",
       "      <td>259.8063</td>\n",
       "      <td>717.6501</td>\n",
       "      <td>524.1105</td>\n",
       "      <td>252.1113</td>\n",
       "      <td>250.6906</td>\n",
       "      <td>37.6361</td>\n",
       "      <td>544.4551</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>R21</td>\n",
       "      <td>45.6528</td>\n",
       "      <td>22.0349</td>\n",
       "      <td>22.6816</td>\n",
       "      <td>12.7899</td>\n",
       "      <td>7.6017</td>\n",
       "      <td>61.9027</td>\n",
       "      <td>48.3430</td>\n",
       "      <td>44.5919</td>\n",
       "      <td>21.5941</td>\n",
       "      <td>...</td>\n",
       "      <td>1258.4374</td>\n",
       "      <td>131.2260</td>\n",
       "      <td>1346.7690</td>\n",
       "      <td>342.8974</td>\n",
       "      <td>947.2157</td>\n",
       "      <td>654.8344</td>\n",
       "      <td>315.4848</td>\n",
       "      <td>313.5975</td>\n",
       "      <td>35.6740</td>\n",
       "      <td>1040.5383</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>R30</td>\n",
       "      <td>77.3234</td>\n",
       "      <td>21.7477</td>\n",
       "      <td>24.4932</td>\n",
       "      <td>11.7193</td>\n",
       "      <td>4.9030</td>\n",
       "      <td>48.8744</td>\n",
       "      <td>53.2297</td>\n",
       "      <td>42.7712</td>\n",
       "      <td>26.3769</td>\n",
       "      <td>...</td>\n",
       "      <td>942.6036</td>\n",
       "      <td>82.8782</td>\n",
       "      <td>1021.9337</td>\n",
       "      <td>276.8260</td>\n",
       "      <td>764.7121</td>\n",
       "      <td>561.4802</td>\n",
       "      <td>272.5049</td>\n",
       "      <td>270.9574</td>\n",
       "      <td>32.6175</td>\n",
       "      <td>949.4219</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>R31</td>\n",
       "      <td>48.1560</td>\n",
       "      <td>15.4337</td>\n",
       "      <td>16.7187</td>\n",
       "      <td>7.9552</td>\n",
       "      <td>4.3361</td>\n",
       "      <td>70.1895</td>\n",
       "      <td>38.1970</td>\n",
       "      <td>49.1367</td>\n",
       "      <td>27.6074</td>\n",
       "      <td>...</td>\n",
       "      <td>1031.3225</td>\n",
       "      <td>107.7942</td>\n",
       "      <td>1115.6759</td>\n",
       "      <td>263.3954</td>\n",
       "      <td>727.5609</td>\n",
       "      <td>515.1673</td>\n",
       "      <td>248.0995</td>\n",
       "      <td>246.0441</td>\n",
       "      <td>33.0772</td>\n",
       "      <td>915.6833</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>S3</td>\n",
       "      <td>60.3259</td>\n",
       "      <td>17.6281</td>\n",
       "      <td>8.0967</td>\n",
       "      <td>3.4534</td>\n",
       "      <td>5.3768</td>\n",
       "      <td>106.2305</td>\n",
       "      <td>37.8019</td>\n",
       "      <td>42.8732</td>\n",
       "      <td>14.2429</td>\n",
       "      <td>...</td>\n",
       "      <td>2302.6070</td>\n",
       "      <td>89.6376</td>\n",
       "      <td>3280.1431</td>\n",
       "      <td>1118.8047</td>\n",
       "      <td>3090.7153</td>\n",
       "      <td>5737.1163</td>\n",
       "      <td>2762.5615</td>\n",
       "      <td>2747.0555</td>\n",
       "      <td>79.3321</td>\n",
       "      <td>480.2964</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>S4</td>\n",
       "      <td>68.1644</td>\n",
       "      <td>32.1191</td>\n",
       "      <td>26.3254</td>\n",
       "      <td>14.2704</td>\n",
       "      <td>54.5993</td>\n",
       "      <td>147.5660</td>\n",
       "      <td>64.7313</td>\n",
       "      <td>76.9375</td>\n",
       "      <td>37.4584</td>\n",
       "      <td>...</td>\n",
       "      <td>2760.3898</td>\n",
       "      <td>103.6482</td>\n",
       "      <td>3903.5584</td>\n",
       "      <td>1207.4673</td>\n",
       "      <td>271.6594</td>\n",
       "      <td>6105.0601</td>\n",
       "      <td>2939.7354</td>\n",
       "      <td>2923.5583</td>\n",
       "      <td>180.0677</td>\n",
       "      <td>432.3896</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>S5</td>\n",
       "      <td>111.6165</td>\n",
       "      <td>28.5937</td>\n",
       "      <td>19.5172</td>\n",
       "      <td>14.2826</td>\n",
       "      <td>5.7991</td>\n",
       "      <td>78.5495</td>\n",
       "      <td>43.2686</td>\n",
       "      <td>57.4647</td>\n",
       "      <td>27.5287</td>\n",
       "      <td>...</td>\n",
       "      <td>2128.3857</td>\n",
       "      <td>88.2499</td>\n",
       "      <td>3027.3681</td>\n",
       "      <td>1067.6190</td>\n",
       "      <td>2947.7529</td>\n",
       "      <td>5184.3760</td>\n",
       "      <td>2497.8270</td>\n",
       "      <td>2486.0464</td>\n",
       "      <td>90.9063</td>\n",
       "      <td>216.8461</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>S8</td>\n",
       "      <td>70.0826</td>\n",
       "      <td>22.0992</td>\n",
       "      <td>17.4381</td>\n",
       "      <td>9.2081</td>\n",
       "      <td>5.9624</td>\n",
       "      <td>110.5000</td>\n",
       "      <td>48.1422</td>\n",
       "      <td>22.2936</td>\n",
       "      <td>30.2865</td>\n",
       "      <td>...</td>\n",
       "      <td>2337.6089</td>\n",
       "      <td>63.8383</td>\n",
       "      <td>3293.2445</td>\n",
       "      <td>71.9851</td>\n",
       "      <td>198.8600</td>\n",
       "      <td>8141.9322</td>\n",
       "      <td>3920.5391</td>\n",
       "      <td>3911.5343</td>\n",
       "      <td>151.3160</td>\n",
       "      <td>923.1906</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>S9</td>\n",
       "      <td>81.0424</td>\n",
       "      <td>27.4195</td>\n",
       "      <td>25.2630</td>\n",
       "      <td>14.2128</td>\n",
       "      <td>10.5244</td>\n",
       "      <td>75.2767</td>\n",
       "      <td>56.2325</td>\n",
       "      <td>19.8728</td>\n",
       "      <td>25.7044</td>\n",
       "      <td>...</td>\n",
       "      <td>3551.9264</td>\n",
       "      <td>111.7055</td>\n",
       "      <td>4937.4091</td>\n",
       "      <td>1559.9595</td>\n",
       "      <td>574.4138</td>\n",
       "      <td>9787.0489</td>\n",
       "      <td>4717.8559</td>\n",
       "      <td>4694.3070</td>\n",
       "      <td>267.7493</td>\n",
       "      <td>652.7959</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>S11</td>\n",
       "      <td>121.4014</td>\n",
       "      <td>22.6853</td>\n",
       "      <td>15.7887</td>\n",
       "      <td>9.0977</td>\n",
       "      <td>4.1620</td>\n",
       "      <td>87.3882</td>\n",
       "      <td>46.1583</td>\n",
       "      <td>45.6053</td>\n",
       "      <td>37.7114</td>\n",
       "      <td>...</td>\n",
       "      <td>2481.7347</td>\n",
       "      <td>92.5861</td>\n",
       "      <td>3552.5488</td>\n",
       "      <td>1326.3780</td>\n",
       "      <td>3662.7478</td>\n",
       "      <td>8134.3332</td>\n",
       "      <td>3919.0918</td>\n",
       "      <td>3897.0232</td>\n",
       "      <td>148.2279</td>\n",
       "      <td>1175.5978</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>S12</td>\n",
       "      <td>162.6682</td>\n",
       "      <td>51.9134</td>\n",
       "      <td>35.3803</td>\n",
       "      <td>19.8905</td>\n",
       "      <td>4.1044</td>\n",
       "      <td>112.5075</td>\n",
       "      <td>28.7428</td>\n",
       "      <td>99.1838</td>\n",
       "      <td>129.5976</td>\n",
       "      <td>...</td>\n",
       "      <td>1118.9246</td>\n",
       "      <td>76.5429</td>\n",
       "      <td>1252.1703</td>\n",
       "      <td>333.8148</td>\n",
       "      <td>922.1653</td>\n",
       "      <td>693.8002</td>\n",
       "      <td>334.0021</td>\n",
       "      <td>332.1248</td>\n",
       "      <td>129.5350</td>\n",
       "      <td>767.5897</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>S16</td>\n",
       "      <td>67.4354</td>\n",
       "      <td>15.2668</td>\n",
       "      <td>11.7267</td>\n",
       "      <td>6.9717</td>\n",
       "      <td>5.1415</td>\n",
       "      <td>112.0125</td>\n",
       "      <td>43.4743</td>\n",
       "      <td>29.9132</td>\n",
       "      <td>21.1363</td>\n",
       "      <td>...</td>\n",
       "      <td>2416.2708</td>\n",
       "      <td>87.6170</td>\n",
       "      <td>3679.4862</td>\n",
       "      <td>1675.9817</td>\n",
       "      <td>4671.1723</td>\n",
       "      <td>10459.2015</td>\n",
       "      <td>5022.3201</td>\n",
       "      <td>4994.0964</td>\n",
       "      <td>157.0671</td>\n",
       "      <td>510.7796</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>S19</td>\n",
       "      <td>46.0748</td>\n",
       "      <td>8.9039</td>\n",
       "      <td>6.3395</td>\n",
       "      <td>3.8025</td>\n",
       "      <td>8.2114</td>\n",
       "      <td>56.7336</td>\n",
       "      <td>63.3537</td>\n",
       "      <td>28.3214</td>\n",
       "      <td>8.0416</td>\n",
       "      <td>...</td>\n",
       "      <td>3319.5692</td>\n",
       "      <td>97.6618</td>\n",
       "      <td>4748.4219</td>\n",
       "      <td>136.2090</td>\n",
       "      <td>376.2795</td>\n",
       "      <td>11633.0561</td>\n",
       "      <td>5601.6005</td>\n",
       "      <td>5859.8810</td>\n",
       "      <td>200.5368</td>\n",
       "      <td>883.7307</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>S20</td>\n",
       "      <td>58.7293</td>\n",
       "      <td>10.8759</td>\n",
       "      <td>8.2915</td>\n",
       "      <td>4.1047</td>\n",
       "      <td>11.8080</td>\n",
       "      <td>69.6360</td>\n",
       "      <td>56.8994</td>\n",
       "      <td>20.4949</td>\n",
       "      <td>6.5561</td>\n",
       "      <td>...</td>\n",
       "      <td>3464.8324</td>\n",
       "      <td>113.5755</td>\n",
       "      <td>4930.3853</td>\n",
       "      <td>1808.2381</td>\n",
       "      <td>650.8098</td>\n",
       "      <td>12236.9783</td>\n",
       "      <td>5893.7136</td>\n",
       "      <td>5860.3231</td>\n",
       "      <td>252.7295</td>\n",
       "      <td>310.5552</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>S21</td>\n",
       "      <td>30.8341</td>\n",
       "      <td>16.7764</td>\n",
       "      <td>16.1248</td>\n",
       "      <td>7.8429</td>\n",
       "      <td>9.2995</td>\n",
       "      <td>52.7092</td>\n",
       "      <td>37.9790</td>\n",
       "      <td>43.6658</td>\n",
       "      <td>26.6439</td>\n",
       "      <td>...</td>\n",
       "      <td>4208.7376</td>\n",
       "      <td>98.7785</td>\n",
       "      <td>5655.3411</td>\n",
       "      <td>146.1032</td>\n",
       "      <td>403.7468</td>\n",
       "      <td>13204.8011</td>\n",
       "      <td>6358.4341</td>\n",
       "      <td>6322.4107</td>\n",
       "      <td>247.1092</td>\n",
       "      <td>924.0313</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>S30</td>\n",
       "      <td>89.4925</td>\n",
       "      <td>17.4003</td>\n",
       "      <td>12.8507</td>\n",
       "      <td>7.3685</td>\n",
       "      <td>10.8369</td>\n",
       "      <td>22.4665</td>\n",
       "      <td>37.5902</td>\n",
       "      <td>36.6602</td>\n",
       "      <td>41.4550</td>\n",
       "      <td>...</td>\n",
       "      <td>3453.8460</td>\n",
       "      <td>96.3306</td>\n",
       "      <td>4705.0365</td>\n",
       "      <td>1461.5407</td>\n",
       "      <td>519.7307</td>\n",
       "      <td>9515.3669</td>\n",
       "      <td>4581.1038</td>\n",
       "      <td>4538.8902</td>\n",
       "      <td>232.0355</td>\n",
       "      <td>472.8027</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>S31</td>\n",
       "      <td>38.4499</td>\n",
       "      <td>22.3154</td>\n",
       "      <td>12.7236</td>\n",
       "      <td>8.6018</td>\n",
       "      <td>5.8570</td>\n",
       "      <td>72.3894</td>\n",
       "      <td>33.6950</td>\n",
       "      <td>78.9323</td>\n",
       "      <td>115.8384</td>\n",
       "      <td>...</td>\n",
       "      <td>2231.4707</td>\n",
       "      <td>85.9881</td>\n",
       "      <td>3165.2614</td>\n",
       "      <td>996.1015</td>\n",
       "      <td>2751.7458</td>\n",
       "      <td>4446.9244</td>\n",
       "      <td>2149.2588</td>\n",
       "      <td>2136.9907</td>\n",
       "      <td>112.9389</td>\n",
       "      <td>188.5941</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>L3</td>\n",
       "      <td>117.4427</td>\n",
       "      <td>72.4811</td>\n",
       "      <td>55.4089</td>\n",
       "      <td>39.3666</td>\n",
       "      <td>13.0723</td>\n",
       "      <td>313.8601</td>\n",
       "      <td>105.6447</td>\n",
       "      <td>27.6102</td>\n",
       "      <td>28.8815</td>\n",
       "      <td>...</td>\n",
       "      <td>2235.9698</td>\n",
       "      <td>99.6447</td>\n",
       "      <td>3112.8605</td>\n",
       "      <td>939.6604</td>\n",
       "      <td>441.6453</td>\n",
       "      <td>5054.9396</td>\n",
       "      <td>2435.2391</td>\n",
       "      <td>2427.7120</td>\n",
       "      <td>280.6595</td>\n",
       "      <td>136.7077</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>L4</td>\n",
       "      <td>73.6152</td>\n",
       "      <td>49.3707</td>\n",
       "      <td>34.2042</td>\n",
       "      <td>20.0466</td>\n",
       "      <td>15.0127</td>\n",
       "      <td>118.8133</td>\n",
       "      <td>103.4673</td>\n",
       "      <td>40.4981</td>\n",
       "      <td>17.5174</td>\n",
       "      <td>...</td>\n",
       "      <td>4573.1334</td>\n",
       "      <td>196.4277</td>\n",
       "      <td>6389.0229</td>\n",
       "      <td>1835.9704</td>\n",
       "      <td>534.9386</td>\n",
       "      <td>9201.0610</td>\n",
       "      <td>4430.5355</td>\n",
       "      <td>4405.4345</td>\n",
       "      <td>365.5926</td>\n",
       "      <td>210.9644</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>L5</td>\n",
       "      <td>226.6318</td>\n",
       "      <td>77.9383</td>\n",
       "      <td>53.7711</td>\n",
       "      <td>36.7047</td>\n",
       "      <td>14.8703</td>\n",
       "      <td>144.7828</td>\n",
       "      <td>60.9653</td>\n",
       "      <td>25.9454</td>\n",
       "      <td>33.8294</td>\n",
       "      <td>...</td>\n",
       "      <td>4667.7840</td>\n",
       "      <td>225.1236</td>\n",
       "      <td>6366.5953</td>\n",
       "      <td>1763.5414</td>\n",
       "      <td>453.5464</td>\n",
       "      <td>6668.5651</td>\n",
       "      <td>3211.9864</td>\n",
       "      <td>3193.7027</td>\n",
       "      <td>404.8626</td>\n",
       "      <td>98.9856</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>L8</td>\n",
       "      <td>186.1874</td>\n",
       "      <td>118.0759</td>\n",
       "      <td>92.7033</td>\n",
       "      <td>63.0775</td>\n",
       "      <td>11.6208</td>\n",
       "      <td>115.1764</td>\n",
       "      <td>20.8707</td>\n",
       "      <td>46.4862</td>\n",
       "      <td>110.0224</td>\n",
       "      <td>...</td>\n",
       "      <td>1458.1133</td>\n",
       "      <td>66.9094</td>\n",
       "      <td>2038.5975</td>\n",
       "      <td>621.7767</td>\n",
       "      <td>195.9024</td>\n",
       "      <td>3136.9502</td>\n",
       "      <td>1510.5181</td>\n",
       "      <td>1501.9603</td>\n",
       "      <td>237.6079</td>\n",
       "      <td>161.7890</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>L9</td>\n",
       "      <td>308.5399</td>\n",
       "      <td>62.5173</td>\n",
       "      <td>42.9112</td>\n",
       "      <td>29.9311</td>\n",
       "      <td>16.7982</td>\n",
       "      <td>226.1254</td>\n",
       "      <td>57.7476</td>\n",
       "      <td>18.1256</td>\n",
       "      <td>31.4350</td>\n",
       "      <td>...</td>\n",
       "      <td>2906.4564</td>\n",
       "      <td>97.8242</td>\n",
       "      <td>3959.1156</td>\n",
       "      <td>1223.0348</td>\n",
       "      <td>899.9046</td>\n",
       "      <td>8488.1113</td>\n",
       "      <td>4087.8432</td>\n",
       "      <td>4064.6655</td>\n",
       "      <td>339.1499</td>\n",
       "      <td>48.2913</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>L11</td>\n",
       "      <td>218.3882</td>\n",
       "      <td>47.6490</td>\n",
       "      <td>40.4926</td>\n",
       "      <td>23.2861</td>\n",
       "      <td>19.3821</td>\n",
       "      <td>129.5613</td>\n",
       "      <td>49.2742</td>\n",
       "      <td>39.2303</td>\n",
       "      <td>55.9207</td>\n",
       "      <td>...</td>\n",
       "      <td>4426.6110</td>\n",
       "      <td>140.5713</td>\n",
       "      <td>6068.2252</td>\n",
       "      <td>1711.4722</td>\n",
       "      <td>1133.3220</td>\n",
       "      <td>10801.0496</td>\n",
       "      <td>5188.2182</td>\n",
       "      <td>5164.2458</td>\n",
       "      <td>462.4325</td>\n",
       "      <td>529.4699</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>L12</td>\n",
       "      <td>171.0461</td>\n",
       "      <td>97.6894</td>\n",
       "      <td>72.1573</td>\n",
       "      <td>49.3857</td>\n",
       "      <td>7.4605</td>\n",
       "      <td>94.3986</td>\n",
       "      <td>16.4197</td>\n",
       "      <td>42.4887</td>\n",
       "      <td>108.0673</td>\n",
       "      <td>...</td>\n",
       "      <td>1155.8703</td>\n",
       "      <td>57.3496</td>\n",
       "      <td>1508.7759</td>\n",
       "      <td>465.5135</td>\n",
       "      <td>76.7289</td>\n",
       "      <td>1480.1239</td>\n",
       "      <td>712.8838</td>\n",
       "      <td>708.8357</td>\n",
       "      <td>185.9919</td>\n",
       "      <td>238.5576</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>L16</td>\n",
       "      <td>189.7524</td>\n",
       "      <td>45.1666</td>\n",
       "      <td>29.7859</td>\n",
       "      <td>18.3669</td>\n",
       "      <td>18.9775</td>\n",
       "      <td>181.8534</td>\n",
       "      <td>29.8711</td>\n",
       "      <td>35.1670</td>\n",
       "      <td>43.9228</td>\n",
       "      <td>...</td>\n",
       "      <td>3932.2140</td>\n",
       "      <td>109.6493</td>\n",
       "      <td>5271.5212</td>\n",
       "      <td>486.6250</td>\n",
       "      <td>1344.7185</td>\n",
       "      <td>11669.1964</td>\n",
       "      <td>5619.5268</td>\n",
       "      <td>5615.1049</td>\n",
       "      <td>399.1092</td>\n",
       "      <td>717.5188</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>L19</td>\n",
       "      <td>158.5310</td>\n",
       "      <td>40.8707</td>\n",
       "      <td>23.7109</td>\n",
       "      <td>15.5709</td>\n",
       "      <td>18.4241</td>\n",
       "      <td>151.9705</td>\n",
       "      <td>54.9738</td>\n",
       "      <td>73.3354</td>\n",
       "      <td>82.6643</td>\n",
       "      <td>...</td>\n",
       "      <td>4250.1960</td>\n",
       "      <td>174.1931</td>\n",
       "      <td>5931.7244</td>\n",
       "      <td>1759.5540</td>\n",
       "      <td>497.9547</td>\n",
       "      <td>9121.1378</td>\n",
       "      <td>4392.0505</td>\n",
       "      <td>4367.6613</td>\n",
       "      <td>348.9306</td>\n",
       "      <td>115.6131</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>L20</td>\n",
       "      <td>274.4654</td>\n",
       "      <td>7.2585</td>\n",
       "      <td>0.8107</td>\n",
       "      <td>1.1259</td>\n",
       "      <td>10.0643</td>\n",
       "      <td>248.6486</td>\n",
       "      <td>76.7718</td>\n",
       "      <td>34.3464</td>\n",
       "      <td>42.2974</td>\n",
       "      <td>...</td>\n",
       "      <td>3683.0343</td>\n",
       "      <td>178.3168</td>\n",
       "      <td>4685.6259</td>\n",
       "      <td>1105.1698</td>\n",
       "      <td>3053.0831</td>\n",
       "      <td>3788.3381</td>\n",
       "      <td>1824.1959</td>\n",
       "      <td>1813.9735</td>\n",
       "      <td>340.0343</td>\n",
       "      <td>47.9703</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>L21</td>\n",
       "      <td>166.8772</td>\n",
       "      <td>39.3875</td>\n",
       "      <td>23.2465</td>\n",
       "      <td>14.3660</td>\n",
       "      <td>17.1303</td>\n",
       "      <td>116.0254</td>\n",
       "      <td>33.0446</td>\n",
       "      <td>50.2549</td>\n",
       "      <td>84.9466</td>\n",
       "      <td>...</td>\n",
       "      <td>3451.1179</td>\n",
       "      <td>124.7224</td>\n",
       "      <td>4780.9788</td>\n",
       "      <td>1485.5531</td>\n",
       "      <td>620.4693</td>\n",
       "      <td>8888.1646</td>\n",
       "      <td>4280.9831</td>\n",
       "      <td>4255.4698</td>\n",
       "      <td>303.6136</td>\n",
       "      <td>116.4201</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>L30</td>\n",
       "      <td>148.9615</td>\n",
       "      <td>40.6766</td>\n",
       "      <td>23.2934</td>\n",
       "      <td>14.6499</td>\n",
       "      <td>17.1632</td>\n",
       "      <td>168.9394</td>\n",
       "      <td>39.0419</td>\n",
       "      <td>101.3968</td>\n",
       "      <td>205.2001</td>\n",
       "      <td>...</td>\n",
       "      <td>3264.0092</td>\n",
       "      <td>133.8144</td>\n",
       "      <td>4589.5592</td>\n",
       "      <td>1345.0752</td>\n",
       "      <td>585.7560</td>\n",
       "      <td>6757.6284</td>\n",
       "      <td>3253.7185</td>\n",
       "      <td>3235.2847</td>\n",
       "      <td>442.8762</td>\n",
       "      <td>99.5784</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>L31</td>\n",
       "      <td>63.6120</td>\n",
       "      <td>45.0518</td>\n",
       "      <td>22.0550</td>\n",
       "      <td>14.4970</td>\n",
       "      <td>16.0504</td>\n",
       "      <td>127.8160</td>\n",
       "      <td>29.5754</td>\n",
       "      <td>90.4945</td>\n",
       "      <td>193.7026</td>\n",
       "      <td>...</td>\n",
       "      <td>1261.7991</td>\n",
       "      <td>143.3674</td>\n",
       "      <td>1258.4283</td>\n",
       "      <td>330.4477</td>\n",
       "      <td>912.8668</td>\n",
       "      <td>739.3323</td>\n",
       "      <td>356.0066</td>\n",
       "      <td>355.8089</td>\n",
       "      <td>258.2670</td>\n",
       "      <td>72.4282</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>39 rows × 40 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sample  l-Alanine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0      R3                                             3.0292                \n",
       "1      R4                                            28.2083                \n",
       "2      R5                                            28.6955                \n",
       "3      R8                                             7.8905                \n",
       "4      R9                                            16.9523                \n",
       "5     R11                                            95.8635                \n",
       "6     R12                                            29.9187                \n",
       "7     R16                                            25.7168                \n",
       "8     R19                                            27.0686                \n",
       "9     R20                                            28.4097                \n",
       "10    R21                                            45.6528                \n",
       "11    R30                                            77.3234                \n",
       "12    R31                                            48.1560                \n",
       "13     S3                                            60.3259                \n",
       "14     S4                                            68.1644                \n",
       "15     S5                                           111.6165                \n",
       "16     S8                                            70.0826                \n",
       "17     S9                                            81.0424                \n",
       "18    S11                                           121.4014                \n",
       "19    S12                                           162.6682                \n",
       "20    S16                                            67.4354                \n",
       "21    S19                                            46.0748                \n",
       "22    S20                                            58.7293                \n",
       "23    S21                                            30.8341                \n",
       "24    S30                                            89.4925                \n",
       "25    S31                                            38.4499                \n",
       "26     L3                                           117.4427                \n",
       "27     L4                                            73.6152                \n",
       "28     L5                                           226.6318                \n",
       "29     L8                                           186.1874                \n",
       "30     L9                                           308.5399                \n",
       "31    L11                                           218.3882                \n",
       "32    L12                                           171.0461                \n",
       "33    L16                                           189.7524                \n",
       "34    L19                                           158.5310                \n",
       "35    L20                                           274.4654                \n",
       "36    L21                                           166.8772                \n",
       "37    L30                                           148.9615                \n",
       "38    L31                                            63.6120                \n",
       "\n",
       "    L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                             43.1523               \n",
       "1                                             37.9520               \n",
       "2                                             23.0851               \n",
       "3                                             25.2282               \n",
       "4                                             39.9398               \n",
       "5                                             23.8143               \n",
       "6                                             29.7612               \n",
       "7                                             25.7573               \n",
       "8                                             20.0929               \n",
       "9                                             24.6478               \n",
       "10                                            22.0349               \n",
       "11                                            21.7477               \n",
       "12                                            15.4337               \n",
       "13                                            17.6281               \n",
       "14                                            32.1191               \n",
       "15                                            28.5937               \n",
       "16                                            22.0992               \n",
       "17                                            27.4195               \n",
       "18                                            22.6853               \n",
       "19                                            51.9134               \n",
       "20                                            15.2668               \n",
       "21                                             8.9039               \n",
       "22                                            10.8759               \n",
       "23                                            16.7764               \n",
       "24                                            17.4003               \n",
       "25                                            22.3154               \n",
       "26                                            72.4811               \n",
       "27                                            49.3707               \n",
       "28                                            77.9383               \n",
       "29                                           118.0759               \n",
       "30                                            62.5173               \n",
       "31                                            47.6490               \n",
       "32                                            97.6894               \n",
       "33                                            45.1666               \n",
       "34                                            40.8707               \n",
       "35                                             7.2585               \n",
       "36                                            39.3875               \n",
       "37                                            40.6766               \n",
       "38                                            45.0518               \n",
       "\n",
       "    L-Leucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                             40.9854                \n",
       "1                                             36.6217                \n",
       "2                                             21.8858                \n",
       "3                                             27.2311                \n",
       "4                                             41.2684                \n",
       "5                                             21.9309                \n",
       "6                                             33.1385                \n",
       "7                                             29.0786                \n",
       "8                                             21.5374                \n",
       "9                                             28.4605                \n",
       "10                                            22.6816                \n",
       "11                                            24.4932                \n",
       "12                                            16.7187                \n",
       "13                                             8.0967                \n",
       "14                                            26.3254                \n",
       "15                                            19.5172                \n",
       "16                                            17.4381                \n",
       "17                                            25.2630                \n",
       "18                                            15.7887                \n",
       "19                                            35.3803                \n",
       "20                                            11.7267                \n",
       "21                                             6.3395                \n",
       "22                                             8.2915                \n",
       "23                                            16.1248                \n",
       "24                                            12.8507                \n",
       "25                                            12.7236                \n",
       "26                                            55.4089                \n",
       "27                                            34.2042                \n",
       "28                                            53.7711                \n",
       "29                                            92.7033                \n",
       "30                                            42.9112                \n",
       "31                                            40.4926                \n",
       "32                                            72.1573                \n",
       "33                                            29.7859                \n",
       "34                                            23.7109                \n",
       "35                                             0.8107                \n",
       "36                                            23.2465                \n",
       "37                                            23.2934                \n",
       "38                                            22.0550                \n",
       "\n",
       "    L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                             26.2243                   \n",
       "1                                             20.6008                   \n",
       "2                                             11.2025                   \n",
       "3                                             14.6379                   \n",
       "4                                             24.0569                   \n",
       "5                                             12.2203                   \n",
       "6                                             17.3408                   \n",
       "7                                             16.1695                   \n",
       "8                                             11.8772                   \n",
       "9                                             13.2124                   \n",
       "10                                            12.7899                   \n",
       "11                                            11.7193                   \n",
       "12                                             7.9552                   \n",
       "13                                             3.4534                   \n",
       "14                                            14.2704                   \n",
       "15                                            14.2826                   \n",
       "16                                             9.2081                   \n",
       "17                                            14.2128                   \n",
       "18                                             9.0977                   \n",
       "19                                            19.8905                   \n",
       "20                                             6.9717                   \n",
       "21                                             3.8025                   \n",
       "22                                             4.1047                   \n",
       "23                                             7.8429                   \n",
       "24                                             7.3685                   \n",
       "25                                             8.6018                   \n",
       "26                                            39.3666                   \n",
       "27                                            20.0466                   \n",
       "28                                            36.7047                   \n",
       "29                                            63.0775                   \n",
       "30                                            29.9311                   \n",
       "31                                            23.2861                   \n",
       "32                                            49.3857                   \n",
       "33                                            18.3669                   \n",
       "34                                            15.5709                   \n",
       "35                                             1.1259                   \n",
       "36                                            14.3660                   \n",
       "37                                            14.6499                   \n",
       "38                                            14.4970                   \n",
       "\n",
       "    Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                             20.8935                   \n",
       "1                                             17.0486                   \n",
       "2                                              8.0117                   \n",
       "3                                             10.5391                   \n",
       "4                                              8.8512                   \n",
       "5                                              8.9569                   \n",
       "6                                              7.8958                   \n",
       "7                                              6.2036                   \n",
       "8                                              6.9140                   \n",
       "9                                              6.2224                   \n",
       "10                                             7.6017                   \n",
       "11                                             4.9030                   \n",
       "12                                             4.3361                   \n",
       "13                                             5.3768                   \n",
       "14                                            54.5993                   \n",
       "15                                             5.7991                   \n",
       "16                                             5.9624                   \n",
       "17                                            10.5244                   \n",
       "18                                             4.1620                   \n",
       "19                                             4.1044                   \n",
       "20                                             5.1415                   \n",
       "21                                             8.2114                   \n",
       "22                                            11.8080                   \n",
       "23                                             9.2995                   \n",
       "24                                            10.8369                   \n",
       "25                                             5.8570                   \n",
       "26                                            13.0723                   \n",
       "27                                            15.0127                   \n",
       "28                                            14.8703                   \n",
       "29                                            11.6208                   \n",
       "30                                            16.7982                   \n",
       "31                                            19.3821                   \n",
       "32                                             7.4605                   \n",
       "33                                            18.9775                   \n",
       "34                                            18.4241                   \n",
       "35                                            10.0643                   \n",
       "36                                            17.1303                   \n",
       "37                                            17.1632                   \n",
       "38                                            16.0504                   \n",
       "\n",
       "    Butanedioic acid, bis(trimethylsilyl) ester-succinate (ng/mgDW)  \\\n",
       "0                                             75.2284                 \n",
       "1                                             33.5996                 \n",
       "2                                             39.3067                 \n",
       "3                                             57.0782                 \n",
       "4                                             56.4941                 \n",
       "5                                             49.9224                 \n",
       "6                                             56.8105                 \n",
       "7                                             67.6611                 \n",
       "8                                             52.2446                 \n",
       "9                                             65.2178                 \n",
       "10                                            61.9027                 \n",
       "11                                            48.8744                 \n",
       "12                                            70.1895                 \n",
       "13                                           106.2305                 \n",
       "14                                           147.5660                 \n",
       "15                                            78.5495                 \n",
       "16                                           110.5000                 \n",
       "17                                            75.2767                 \n",
       "18                                            87.3882                 \n",
       "19                                           112.5075                 \n",
       "20                                           112.0125                 \n",
       "21                                            56.7336                 \n",
       "22                                            69.6360                 \n",
       "23                                            52.7092                 \n",
       "24                                            22.4665                 \n",
       "25                                            72.3894                 \n",
       "26                                           313.8601                 \n",
       "27                                           118.8133                 \n",
       "28                                           144.7828                 \n",
       "29                                           115.1764                 \n",
       "30                                           226.1254                 \n",
       "31                                           129.5613                 \n",
       "32                                            94.3986                 \n",
       "33                                           181.8534                 \n",
       "34                                           151.9705                 \n",
       "35                                           248.6486                 \n",
       "36                                           116.0254                 \n",
       "37                                           168.9394                 \n",
       "38                                           127.8160                 \n",
       "\n",
       "    2-Butenedioic acid (E)-, bis(trimethylsilyl) ester-fumarate (ng/mgDW)  \\\n",
       "0                                             38.0157                       \n",
       "1                                             21.4436                       \n",
       "2                                             30.0358                       \n",
       "3                                             44.8041                       \n",
       "4                                             72.1254                       \n",
       "5                                             32.5882                       \n",
       "6                                             46.0907                       \n",
       "7                                             51.1668                       \n",
       "8                                             31.3441                       \n",
       "9                                             61.4706                       \n",
       "10                                            48.3430                       \n",
       "11                                            53.2297                       \n",
       "12                                            38.1970                       \n",
       "13                                            37.8019                       \n",
       "14                                            64.7313                       \n",
       "15                                            43.2686                       \n",
       "16                                            48.1422                       \n",
       "17                                            56.2325                       \n",
       "18                                            46.1583                       \n",
       "19                                            28.7428                       \n",
       "20                                            43.4743                       \n",
       "21                                            63.3537                       \n",
       "22                                            56.8994                       \n",
       "23                                            37.9790                       \n",
       "24                                            37.5902                       \n",
       "25                                            33.6950                       \n",
       "26                                           105.6447                       \n",
       "27                                           103.4673                       \n",
       "28                                            60.9653                       \n",
       "29                                            20.8707                       \n",
       "30                                            57.7476                       \n",
       "31                                            49.2742                       \n",
       "32                                            16.4197                       \n",
       "33                                            29.8711                       \n",
       "34                                            54.9738                       \n",
       "35                                            76.7718                       \n",
       "36                                            33.0446                       \n",
       "37                                            39.0419                       \n",
       "38                                            29.5754                       \n",
       "\n",
       "    Serine, bis(trimethylsilyl)- (ng/mgDW)  \\\n",
       "0                                 199.5439   \n",
       "1                                 126.0114   \n",
       "2                                  65.0479   \n",
       "3                                  83.4134   \n",
       "4                                  74.7568   \n",
       "5                                  60.9908   \n",
       "6                                  51.4098   \n",
       "7                                  51.7153   \n",
       "8                                  49.6634   \n",
       "9                                  62.2042   \n",
       "10                                 44.5919   \n",
       "11                                 42.7712   \n",
       "12                                 49.1367   \n",
       "13                                 42.8732   \n",
       "14                                 76.9375   \n",
       "15                                 57.4647   \n",
       "16                                 22.2936   \n",
       "17                                 19.8728   \n",
       "18                                 45.6053   \n",
       "19                                 99.1838   \n",
       "20                                 29.9132   \n",
       "21                                 28.3214   \n",
       "22                                 20.4949   \n",
       "23                                 43.6658   \n",
       "24                                 36.6602   \n",
       "25                                 78.9323   \n",
       "26                                 27.6102   \n",
       "27                                 40.4981   \n",
       "28                                 25.9454   \n",
       "29                                 46.4862   \n",
       "30                                 18.1256   \n",
       "31                                 39.2303   \n",
       "32                                 42.4887   \n",
       "33                                 35.1670   \n",
       "34                                 73.3354   \n",
       "35                                 34.3464   \n",
       "36                                 50.2549   \n",
       "37                                101.3968   \n",
       "38                                 90.4945   \n",
       "\n",
       "    Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  ...  \\\n",
       "0                                             21.1711                 ...   \n",
       "1                                             20.5146                 ...   \n",
       "2                                              8.4896                 ...   \n",
       "3                                             14.8108                 ...   \n",
       "4                                             19.2298                 ...   \n",
       "5                                             18.1892                 ...   \n",
       "6                                             11.4378                 ...   \n",
       "7                                             16.6820                 ...   \n",
       "8                                             15.1210                 ...   \n",
       "9                                             23.8592                 ...   \n",
       "10                                            21.5941                 ...   \n",
       "11                                            26.3769                 ...   \n",
       "12                                            27.6074                 ...   \n",
       "13                                            14.2429                 ...   \n",
       "14                                            37.4584                 ...   \n",
       "15                                            27.5287                 ...   \n",
       "16                                            30.2865                 ...   \n",
       "17                                            25.7044                 ...   \n",
       "18                                            37.7114                 ...   \n",
       "19                                           129.5976                 ...   \n",
       "20                                            21.1363                 ...   \n",
       "21                                             8.0416                 ...   \n",
       "22                                             6.5561                 ...   \n",
       "23                                            26.6439                 ...   \n",
       "24                                            41.4550                 ...   \n",
       "25                                           115.8384                 ...   \n",
       "26                                            28.8815                 ...   \n",
       "27                                            17.5174                 ...   \n",
       "28                                            33.8294                 ...   \n",
       "29                                           110.0224                 ...   \n",
       "30                                            31.4350                 ...   \n",
       "31                                            55.9207                 ...   \n",
       "32                                           108.0673                 ...   \n",
       "33                                            43.9228                 ...   \n",
       "34                                            82.6643                 ...   \n",
       "35                                            42.2974                 ...   \n",
       "36                                            84.9466                 ...   \n",
       "37                                           205.2001                 ...   \n",
       "38                                           193.7026                 ...   \n",
       "\n",
       "    D-Fructose, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, O-methyloxime (ng/mgDW)  \\\n",
       "0                                           1581.2265                             \n",
       "1                                            874.3401                             \n",
       "2                                           1697.7465                             \n",
       "3                                           1455.6796                             \n",
       "4                                           1179.1450                             \n",
       "5                                           1559.9804                             \n",
       "6                                           2257.7265                             \n",
       "7                                            990.2951                             \n",
       "8                                            791.1614                             \n",
       "9                                            831.1049                             \n",
       "10                                          1258.4374                             \n",
       "11                                           942.6036                             \n",
       "12                                          1031.3225                             \n",
       "13                                          2302.6070                             \n",
       "14                                          2760.3898                             \n",
       "15                                          2128.3857                             \n",
       "16                                          2337.6089                             \n",
       "17                                          3551.9264                             \n",
       "18                                          2481.7347                             \n",
       "19                                          1118.9246                             \n",
       "20                                          2416.2708                             \n",
       "21                                          3319.5692                             \n",
       "22                                          3464.8324                             \n",
       "23                                          4208.7376                             \n",
       "24                                          3453.8460                             \n",
       "25                                          2231.4707                             \n",
       "26                                          2235.9698                             \n",
       "27                                          4573.1334                             \n",
       "28                                          4667.7840                             \n",
       "29                                          1458.1133                             \n",
       "30                                          2906.4564                             \n",
       "31                                          4426.6110                             \n",
       "32                                          1155.8703                             \n",
       "33                                          3932.2140                             \n",
       "34                                          4250.1960                             \n",
       "35                                          3683.0343                             \n",
       "36                                          3451.1179                             \n",
       "37                                          3264.0092                             \n",
       "38                                          1261.7991                             \n",
       "\n",
       "    Tyrosine, O-trimethylsilyl-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                            207.8846             \n",
       "1                                            128.2551             \n",
       "2                                            134.1678             \n",
       "3                                            182.7531             \n",
       "4                                            140.2257             \n",
       "5                                            131.2510             \n",
       "6                                            143.9960             \n",
       "7                                             98.9518             \n",
       "8                                             72.7343             \n",
       "9                                             91.3889             \n",
       "10                                           131.2260             \n",
       "11                                            82.8782             \n",
       "12                                           107.7942             \n",
       "13                                            89.6376             \n",
       "14                                           103.6482             \n",
       "15                                            88.2499             \n",
       "16                                            63.8383             \n",
       "17                                           111.7055             \n",
       "18                                            92.5861             \n",
       "19                                            76.5429             \n",
       "20                                            87.6170             \n",
       "21                                            97.6618             \n",
       "22                                           113.5755             \n",
       "23                                            98.7785             \n",
       "24                                            96.3306             \n",
       "25                                            85.9881             \n",
       "26                                            99.6447             \n",
       "27                                           196.4277             \n",
       "28                                           225.1236             \n",
       "29                                            66.9094             \n",
       "30                                            97.8242             \n",
       "31                                           140.5713             \n",
       "32                                            57.3496             \n",
       "33                                           109.6493             \n",
       "34                                           174.1931             \n",
       "35                                           178.3168             \n",
       "36                                           124.7224             \n",
       "37                                           133.8144             \n",
       "38                                           143.3674             \n",
       "\n",
       "    D-(-)-Fructose, pentakis(trimethylsilyl) ether, methyloxime (syn) (ng/mgDW)  \\\n",
       "0                                           1575.2357                             \n",
       "1                                            884.3494                             \n",
       "2                                           1819.4059                             \n",
       "3                                           1537.4698                             \n",
       "4                                           1238.1628                             \n",
       "5                                           1698.6855                             \n",
       "6                                           2576.7087                             \n",
       "7                                           1049.2316                             \n",
       "8                                            833.9965                             \n",
       "9                                            874.6115                             \n",
       "10                                          1346.7690                             \n",
       "11                                          1021.9337                             \n",
       "12                                          1115.6759                             \n",
       "13                                          3280.1431                             \n",
       "14                                          3903.5584                             \n",
       "15                                          3027.3681                             \n",
       "16                                          3293.2445                             \n",
       "17                                          4937.4091                             \n",
       "18                                          3552.5488                             \n",
       "19                                          1252.1703                             \n",
       "20                                          3679.4862                             \n",
       "21                                          4748.4219                             \n",
       "22                                          4930.3853                             \n",
       "23                                          5655.3411                             \n",
       "24                                          4705.0365                             \n",
       "25                                          3165.2614                             \n",
       "26                                          3112.8605                             \n",
       "27                                          6389.0229                             \n",
       "28                                          6366.5953                             \n",
       "29                                          2038.5975                             \n",
       "30                                          3959.1156                             \n",
       "31                                          6068.2252                             \n",
       "32                                          1508.7759                             \n",
       "33                                          5271.5212                             \n",
       "34                                          5931.7244                             \n",
       "35                                          4685.6259                             \n",
       "36                                          4780.9788                             \n",
       "37                                          4589.5592                             \n",
       "38                                          1258.4283                             \n",
       "\n",
       "    d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)  \\\n",
       "0                                            225.3139                                   \n",
       "1                                            225.4719                                   \n",
       "2                                            378.4856                                   \n",
       "3                                            345.9753                                   \n",
       "4                                            287.8665                                   \n",
       "5                                            402.9910                                   \n",
       "6                                            604.3004                                   \n",
       "7                                            322.7317                                   \n",
       "8                                            255.9844                                   \n",
       "9                                            259.8063                                   \n",
       "10                                           342.8974                                   \n",
       "11                                           276.8260                                   \n",
       "12                                           263.3954                                   \n",
       "13                                          1118.8047                                   \n",
       "14                                          1207.4673                                   \n",
       "15                                          1067.6190                                   \n",
       "16                                            71.9851                                   \n",
       "17                                          1559.9595                                   \n",
       "18                                          1326.3780                                   \n",
       "19                                           333.8148                                   \n",
       "20                                          1675.9817                                   \n",
       "21                                           136.2090                                   \n",
       "22                                          1808.2381                                   \n",
       "23                                           146.1032                                   \n",
       "24                                          1461.5407                                   \n",
       "25                                           996.1015                                   \n",
       "26                                           939.6604                                   \n",
       "27                                          1835.9704                                   \n",
       "28                                          1763.5414                                   \n",
       "29                                           621.7767                                   \n",
       "30                                          1223.0348                                   \n",
       "31                                          1711.4722                                   \n",
       "32                                           465.5135                                   \n",
       "33                                           486.6250                                   \n",
       "34                                          1759.5540                                   \n",
       "35                                          1105.1698                                   \n",
       "36                                          1485.5531                                   \n",
       "37                                          1345.0752                                   \n",
       "38                                           330.4477                                   \n",
       "\n",
       "    d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)  \\\n",
       "0                                            622.4308                                     \n",
       "1                                            622.8696                                     \n",
       "2                                           1045.5725                                     \n",
       "3                                            955.7568                                     \n",
       "4                                            795.2752                                     \n",
       "5                                           1113.1867                                     \n",
       "6                                           1669.3141                                     \n",
       "7                                            891.4971                                     \n",
       "8                                            707.1460                                     \n",
       "9                                            717.6501                                     \n",
       "10                                           947.2157                                     \n",
       "11                                           764.7121                                     \n",
       "12                                           727.5609                                     \n",
       "13                                          3090.7153                                     \n",
       "14                                           271.6594                                     \n",
       "15                                          2947.7529                                     \n",
       "16                                           198.8600                                     \n",
       "17                                           574.4138                                     \n",
       "18                                          3662.7478                                     \n",
       "19                                           922.1653                                     \n",
       "20                                          4671.1723                                     \n",
       "21                                           376.2795                                     \n",
       "22                                           650.8098                                     \n",
       "23                                           403.7468                                     \n",
       "24                                           519.7307                                     \n",
       "25                                          2751.7458                                     \n",
       "26                                           441.6453                                     \n",
       "27                                           534.9386                                     \n",
       "28                                           453.5464                                     \n",
       "29                                           195.9024                                     \n",
       "30                                           899.9046                                     \n",
       "31                                          1133.3220                                     \n",
       "32                                            76.7289                                     \n",
       "33                                          1344.7185                                     \n",
       "34                                           497.9547                                     \n",
       "35                                          3053.0831                                     \n",
       "36                                           620.4693                                     \n",
       "37                                           585.7560                                     \n",
       "38                                           912.8668                                     \n",
       "\n",
       "    d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)  \\\n",
       "0                                            496.7171                                     \n",
       "1                                            490.4752                                     \n",
       "2                                            790.8371                                     \n",
       "3                                            677.1504                                     \n",
       "4                                            560.1336                                     \n",
       "5                                            796.6606                                     \n",
       "6                                           1210.9556                                     \n",
       "7                                            634.3726                                     \n",
       "8                                            550.2423                                     \n",
       "9                                            524.1105                                     \n",
       "10                                           654.8344                                     \n",
       "11                                           561.4802                                     \n",
       "12                                           515.1673                                     \n",
       "13                                          5737.1163                                     \n",
       "14                                          6105.0601                                     \n",
       "15                                          5184.3760                                     \n",
       "16                                          8141.9322                                     \n",
       "17                                          9787.0489                                     \n",
       "18                                          8134.3332                                     \n",
       "19                                           693.8002                                     \n",
       "20                                         10459.2015                                     \n",
       "21                                         11633.0561                                     \n",
       "22                                         12236.9783                                     \n",
       "23                                         13204.8011                                     \n",
       "24                                          9515.3669                                     \n",
       "25                                          4446.9244                                     \n",
       "26                                          5054.9396                                     \n",
       "27                                          9201.0610                                     \n",
       "28                                          6668.5651                                     \n",
       "29                                          3136.9502                                     \n",
       "30                                          8488.1113                                     \n",
       "31                                         10801.0496                                     \n",
       "32                                          1480.1239                                     \n",
       "33                                         11669.1964                                     \n",
       "34                                          9121.1378                                     \n",
       "35                                          3788.3381                                     \n",
       "36                                          8888.1646                                     \n",
       "37                                          6757.6284                                     \n",
       "38                                           739.3323                                     \n",
       "\n",
       "    d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)  \\\n",
       "0                                            239.2561                                   \n",
       "1                                            236.1758                                   \n",
       "2                                            380.8068                                   \n",
       "3                                            325.4132                                   \n",
       "4                                            269.7181                                   \n",
       "5                                            383.5260                                   \n",
       "6                                            583.1146                                   \n",
       "7                                            305.4634                                   \n",
       "8                                            264.8252                                   \n",
       "9                                            252.1113                                   \n",
       "10                                           315.4848                                   \n",
       "11                                           272.5049                                   \n",
       "12                                           248.0995                                   \n",
       "13                                          2762.5615                                   \n",
       "14                                          2939.7354                                   \n",
       "15                                          2497.8270                                   \n",
       "16                                          3920.5391                                   \n",
       "17                                          4717.8559                                   \n",
       "18                                          3919.0918                                   \n",
       "19                                           334.0021                                   \n",
       "20                                          5022.3201                                   \n",
       "21                                          5601.6005                                   \n",
       "22                                          5893.7136                                   \n",
       "23                                          6358.4341                                   \n",
       "24                                          4581.1038                                   \n",
       "25                                          2149.2588                                   \n",
       "26                                          2435.2391                                   \n",
       "27                                          4430.5355                                   \n",
       "28                                          3211.9864                                   \n",
       "29                                          1510.5181                                   \n",
       "30                                          4087.8432                                   \n",
       "31                                          5188.2182                                   \n",
       "32                                           712.8838                                   \n",
       "33                                          5619.5268                                   \n",
       "34                                          4392.0505                                   \n",
       "35                                          1824.1959                                   \n",
       "36                                          4280.9831                                   \n",
       "37                                          3253.7185                                   \n",
       "38                                           356.0066                                   \n",
       "\n",
       "    D-(+)-Galactose, pentakis(trimethylsilyl) ether, trimethylsilyloxime (isomer 2) (ng/mgDW)  \\\n",
       "0                                            238.6710                                           \n",
       "1                                            234.8377                                           \n",
       "2                                            377.1561                                           \n",
       "3                                            323.7392                                           \n",
       "4                                            268.3318                                           \n",
       "5                                            381.0354                                           \n",
       "6                                            579.2229                                           \n",
       "7                                            303.8211                                           \n",
       "8                                            263.4633                                           \n",
       "9                                            250.6906                                           \n",
       "10                                           313.5975                                           \n",
       "11                                           270.9574                                           \n",
       "12                                           246.0441                                           \n",
       "13                                          2747.0555                                           \n",
       "14                                          2923.5583                                           \n",
       "15                                          2486.0464                                           \n",
       "16                                          3911.5343                                           \n",
       "17                                          4694.3070                                           \n",
       "18                                          3897.0232                                           \n",
       "19                                           332.1248                                           \n",
       "20                                          4994.0964                                           \n",
       "21                                          5859.8810                                           \n",
       "22                                          5860.3231                                           \n",
       "23                                          6322.4107                                           \n",
       "24                                          4538.8902                                           \n",
       "25                                          2136.9907                                           \n",
       "26                                          2427.7120                                           \n",
       "27                                          4405.4345                                           \n",
       "28                                          3193.7027                                           \n",
       "29                                          1501.9603                                           \n",
       "30                                          4064.6655                                           \n",
       "31                                          5164.2458                                           \n",
       "32                                           708.8357                                           \n",
       "33                                          5615.1049                                           \n",
       "34                                          4367.6613                                           \n",
       "35                                          1813.9735                                           \n",
       "36                                          4255.4698                                           \n",
       "37                                          3235.2847                                           \n",
       "38                                           355.8089                                           \n",
       "\n",
       "    Myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)- (ng/mgDW)  \\\n",
       "0                                             53.7289                 \n",
       "1                                             52.8602                 \n",
       "2                                             40.0692                 \n",
       "3                                             42.4786                 \n",
       "4                                             41.9597                 \n",
       "5                                             41.1317                 \n",
       "6                                             47.6042                 \n",
       "7                                             35.6393                 \n",
       "8                                             35.6303                 \n",
       "9                                             37.6361                 \n",
       "10                                            35.6740                 \n",
       "11                                            32.6175                 \n",
       "12                                            33.0772                 \n",
       "13                                            79.3321                 \n",
       "14                                           180.0677                 \n",
       "15                                            90.9063                 \n",
       "16                                           151.3160                 \n",
       "17                                           267.7493                 \n",
       "18                                           148.2279                 \n",
       "19                                           129.5350                 \n",
       "20                                           157.0671                 \n",
       "21                                           200.5368                 \n",
       "22                                           252.7295                 \n",
       "23                                           247.1092                 \n",
       "24                                           232.0355                 \n",
       "25                                           112.9389                 \n",
       "26                                           280.6595                 \n",
       "27                                           365.5926                 \n",
       "28                                           404.8626                 \n",
       "29                                           237.6079                 \n",
       "30                                           339.1499                 \n",
       "31                                           462.4325                 \n",
       "32                                           185.9919                 \n",
       "33                                           399.1092                 \n",
       "34                                           348.9306                 \n",
       "35                                           340.0343                 \n",
       "36                                           303.6136                 \n",
       "37                                           442.8762                 \n",
       "38                                           258.2670                 \n",
       "\n",
       "    D-(+)-Trehalose, octakis(trimethylsilyl) ether (ng/mgDW)  \n",
       "0                                           1266.5782         \n",
       "1                                            780.1350         \n",
       "2                                           1607.4832         \n",
       "3                                           1448.5976         \n",
       "4                                           1416.0309         \n",
       "5                                           1343.9871         \n",
       "6                                           1199.9137         \n",
       "7                                           1166.0549         \n",
       "8                                           1376.8280         \n",
       "9                                            544.4551         \n",
       "10                                          1040.5383         \n",
       "11                                           949.4219         \n",
       "12                                           915.6833         \n",
       "13                                           480.2964         \n",
       "14                                           432.3896         \n",
       "15                                           216.8461         \n",
       "16                                           923.1906         \n",
       "17                                           652.7959         \n",
       "18                                          1175.5978         \n",
       "19                                           767.5897         \n",
       "20                                           510.7796         \n",
       "21                                           883.7307         \n",
       "22                                           310.5552         \n",
       "23                                           924.0313         \n",
       "24                                           472.8027         \n",
       "25                                           188.5941         \n",
       "26                                           136.7077         \n",
       "27                                           210.9644         \n",
       "28                                            98.9856         \n",
       "29                                           161.7890         \n",
       "30                                            48.2913         \n",
       "31                                           529.4699         \n",
       "32                                           238.5576         \n",
       "33                                           717.5188         \n",
       "34                                           115.6131         \n",
       "35                                            47.9703         \n",
       "36                                           116.4201         \n",
       "37                                            99.5784         \n",
       "38                                            72.4282         \n",
       "\n",
       "[39 rows x 40 columns]"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_solubles = pd.read_csv(\"C:\\\\Users\\\\sanus\\\\Downloads\\\\Wheat_data\\\\Wheat_Soluble_metabolites\\\\Wheat_sol_metabolites_processed.csv\")\n",
    "df_ex_wheat_solubles"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>sample</th>\n",
       "      <th>l-Alanine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>L-Leucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>Butanedioic acid, bis(trimethylsilyl) ester-succinate (ng/mgDW)</th>\n",
       "      <th>2-Butenedioic acid (E)-, bis(trimethylsilyl) ester-fumarate (ng/mgDW)</th>\n",
       "      <th>Serine, bis(trimethylsilyl)- (ng/mgDW)</th>\n",
       "      <th>Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>...</th>\n",
       "      <th>D-Fructose, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, O-methyloxime (ng/mgDW)</th>\n",
       "      <th>Tyrosine, O-trimethylsilyl-, trimethylsilyl ester (ng/mgDW)</th>\n",
       "      <th>D-(-)-Fructose, pentakis(trimethylsilyl) ether, methyloxime (syn) (ng/mgDW)</th>\n",
       "      <th>d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)</th>\n",
       "      <th>d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)</th>\n",
       "      <th>d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)</th>\n",
       "      <th>d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)</th>\n",
       "      <th>D-(+)-Galactose, pentakis(trimethylsilyl) ether, trimethylsilyloxime (isomer 2) (ng/mgDW)</th>\n",
       "      <th>Myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)- (ng/mgDW)</th>\n",
       "      <th>D-(+)-Trehalose, octakis(trimethylsilyl) ether (ng/mgDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>leaf</td>\n",
       "      <td>177.234677</td>\n",
       "      <td>57.241031</td>\n",
       "      <td>39.580846</td>\n",
       "      <td>26.182685</td>\n",
       "      <td>15.078977</td>\n",
       "      <td>164.459323</td>\n",
       "      <td>52.128315</td>\n",
       "      <td>48.106115</td>\n",
       "      <td>79.877500</td>\n",
       "      <td>...</td>\n",
       "      <td>3174.331438</td>\n",
       "      <td>134.454915</td>\n",
       "      <td>4304.694669</td>\n",
       "      <td>1159.491862</td>\n",
       "      <td>826.987431</td>\n",
       "      <td>6599.584485</td>\n",
       "      <td>3177.208131</td>\n",
       "      <td>3162.296892</td>\n",
       "      <td>336.086754</td>\n",
       "      <td>199.561108</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>stem</td>\n",
       "      <td>35.606562</td>\n",
       "      <td>27.126708</td>\n",
       "      <td>28.156292</td>\n",
       "      <td>15.385154</td>\n",
       "      <td>9.105969</td>\n",
       "      <td>56.502308</td>\n",
       "      <td>43.758054</td>\n",
       "      <td>73.942823</td>\n",
       "      <td>18.852577</td>\n",
       "      <td>...</td>\n",
       "      <td>1265.443808</td>\n",
       "      <td>127.192823</td>\n",
       "      <td>1351.710462</td>\n",
       "      <td>322.465062</td>\n",
       "      <td>890.783662</td>\n",
       "      <td>651.010531</td>\n",
       "      <td>313.576900</td>\n",
       "      <td>311.659085</td>\n",
       "      <td>40.777454</td>\n",
       "      <td>1158.131323</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>root</td>\n",
       "      <td>77.409031</td>\n",
       "      <td>22.615154</td>\n",
       "      <td>16.605092</td>\n",
       "      <td>9.469815</td>\n",
       "      <td>10.898669</td>\n",
       "      <td>84.920431</td>\n",
       "      <td>46.005323</td>\n",
       "      <td>46.324515</td>\n",
       "      <td>40.169323</td>\n",
       "      <td>...</td>\n",
       "      <td>2752.023369</td>\n",
       "      <td>92.781538</td>\n",
       "      <td>3856.182669</td>\n",
       "      <td>993.092508</td>\n",
       "      <td>1618.599954</td>\n",
       "      <td>8098.461169</td>\n",
       "      <td>3899.849515</td>\n",
       "      <td>3900.326277</td>\n",
       "      <td>173.042408</td>\n",
       "      <td>610.707669</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>3 rows × 40 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "  sample  l-Alanine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0   leaf                                         177.234677                \n",
       "1   stem                                          35.606562                \n",
       "2   root                                          77.409031                \n",
       "\n",
       "   L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                          57.241031               \n",
       "1                                          27.126708               \n",
       "2                                          22.615154               \n",
       "\n",
       "   L-Leucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                          39.580846                \n",
       "1                                          28.156292                \n",
       "2                                          16.605092                \n",
       "\n",
       "   L-Isoleucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                          26.182685                   \n",
       "1                                          15.385154                   \n",
       "2                                           9.469815                   \n",
       "\n",
       "   Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                          15.078977                   \n",
       "1                                           9.105969                   \n",
       "2                                          10.898669                   \n",
       "\n",
       "   Butanedioic acid, bis(trimethylsilyl) ester-succinate (ng/mgDW)  \\\n",
       "0                                         164.459323                 \n",
       "1                                          56.502308                 \n",
       "2                                          84.920431                 \n",
       "\n",
       "   2-Butenedioic acid (E)-, bis(trimethylsilyl) ester-fumarate (ng/mgDW)  \\\n",
       "0                                          52.128315                       \n",
       "1                                          43.758054                       \n",
       "2                                          46.005323                       \n",
       "\n",
       "   Serine, bis(trimethylsilyl)- (ng/mgDW)  \\\n",
       "0                               48.106115   \n",
       "1                               73.942823   \n",
       "2                               46.324515   \n",
       "\n",
       "   Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)  ...  \\\n",
       "0                                          79.877500                 ...   \n",
       "1                                          18.852577                 ...   \n",
       "2                                          40.169323                 ...   \n",
       "\n",
       "   D-Fructose, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, O-methyloxime (ng/mgDW)  \\\n",
       "0                                        3174.331438                             \n",
       "1                                        1265.443808                             \n",
       "2                                        2752.023369                             \n",
       "\n",
       "   Tyrosine, O-trimethylsilyl-, trimethylsilyl ester (ng/mgDW)  \\\n",
       "0                                         134.454915             \n",
       "1                                         127.192823             \n",
       "2                                          92.781538             \n",
       "\n",
       "   D-(-)-Fructose, pentakis(trimethylsilyl) ether, methyloxime (syn) (ng/mgDW)  \\\n",
       "0                                        4304.694669                             \n",
       "1                                        1351.710462                             \n",
       "2                                        3856.182669                             \n",
       "\n",
       "   d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)  \\\n",
       "0                                        1159.491862                                   \n",
       "1                                         322.465062                                   \n",
       "2                                         993.092508                                   \n",
       "\n",
       "   d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)  \\\n",
       "0                                         826.987431                                     \n",
       "1                                         890.783662                                     \n",
       "2                                        1618.599954                                     \n",
       "\n",
       "   d-Galactose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)  \\\n",
       "0                                        6599.584485                                     \n",
       "1                                         651.010531                                     \n",
       "2                                        8098.461169                                     \n",
       "\n",
       "   d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)  \\\n",
       "0                                        3177.208131                                   \n",
       "1                                         313.576900                                   \n",
       "2                                        3899.849515                                   \n",
       "\n",
       "   D-(+)-Galactose, pentakis(trimethylsilyl) ether, trimethylsilyloxime (isomer 2) (ng/mgDW)  \\\n",
       "0                                        3162.296892                                           \n",
       "1                                         311.659085                                           \n",
       "2                                        3900.326277                                           \n",
       "\n",
       "   Myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)- (ng/mgDW)  \\\n",
       "0                                         336.086754                 \n",
       "1                                          40.777454                 \n",
       "2                                         173.042408                 \n",
       "\n",
       "   D-(+)-Trehalose, octakis(trimethylsilyl) ether (ng/mgDW)  \n",
       "0                                         199.561108         \n",
       "1                                        1158.131323         \n",
       "2                                         610.707669         \n",
       "\n",
       "[3 rows x 40 columns]"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_ex_wheat_solubles_processed = pd.DataFrame(data={\"sample\":[\"leaf\",\"stem\",\"root\"]})\n",
    "\n",
    "organTagDict = {\"leaf\":\"L\",\"root\":\"R\",\"stem\":\"S\"}\n",
    "\n",
    "for col in df_ex_wheat_solubles.columns[1:]:\n",
    "    tempList = list()\n",
    "    for organ in organTagDict.keys():\n",
    "        organTag = organTagDict[organ]\n",
    "        temp = df_ex_wheat_solubles[df_ex_wheat_solubles[\"Sample\"].str.contains(organTag)][col]\n",
    "        tempList.append(sum(temp)/len(temp))\n",
    "    df_ex_wheat_solubles_processed[col]=tempList\n",
    "\n",
    "df_ex_wheat_solubles_processed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [],
   "source": [
    "modelDict=dict()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {},
   "outputs": [],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp1 = df_ex_wheat_solubles_processed[df_ex_wheat_solubles_processed[\"sample\"]==organ]\n",
    "    biomass.at[\"sALA_b\",organ] = 0.001*temp1[\"l-Alanine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"sALA_b\").formula_weight\n",
    "    biomass.at[\"VAL_c\",organ] = 0.001*temp1[\"L-Valine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"VAL_c\").formula_weight\n",
    "    biomass.at[\"LEU_c\",organ] = 0.001*temp1[\"L-Leucine, N-(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"LEU_c\").formula_weight\n",
    "    biomass.at[\"LEU_c\",organ] = 0.001*temp1[\"Glycine, N,N-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"LEU_c\").formula_weight\n",
    "    biomass.at[\"sSER_b\",organ] = 0.001*(temp1[\"Serine, bis(trimethylsilyl)- (ng/mgDW)\"]+temp1[\"Serine, N,O-bis(trimethylsilyl)-, trimethylsilyl ester (ng/mgDW)\"])/ \\\n",
    "                                        model.metabolites.get_by_id(\"LEU_c\").formula_weight\n",
    "    biomass.at[\"FRU_c\",organ] = 0.001*(temp1[\"D-Fructose, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, O-methyloxime (ng/mgDW)\"]+temp1[\"D-(-)-Fructose, pentakis(trimethylsilyl) ether, methyloxime (syn) (ng/mgDW)\"])/ \\\n",
    "                                        model.metabolites.get_by_id(\"FRU_c\").formula_weight\n",
    "    biomass.at[\"GLC_c\",organ] = 0.001*(temp1[\"d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1Z)- (ng/mgDW)\"]+temp1[\"d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- (ng/mgDW)\"])/ \\\n",
    "                                        model.metabolites.get_by_id(\"GLC_c\").formula_weight\n",
    "    biomass.at[\"MYO_INOSITOL_c\",organ] = 0.001*temp1[\"Myo-Inositol, 1,2,3,4,5,6-hexakis-O-(trimethylsilyl)- (ng/mgDW)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"MYO_INOSITOL_c\").formula_weight"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp1 = df_ex_wheat_fattyacids_processed[df_ex_wheat_fattyacids_processed[\"sample\"]==organ]\n",
    "    biomass.at[\"PALMITATE_p\",organ] = temp1[\"Hexadecanoic acid, methyl ester (C16:0)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"PALMITATE_c\").formula_weight\n",
    "    biomass.at[\"CPD_9245_p\",organ] = temp1[\"9-Hexadecenoic acid, methyl ester, (Z)- (C16:1)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"CPD_9245_p\").formula_weight\n",
    "    biomass.at[\"STEARIC_ACID_p\",organ] = temp1[\"Methyl stearate (C18:0)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"STEARIC_ACID_p\").formula_weight\n",
    "    biomass.at[\"OLEATE_CPD_p\",organ] = (temp1[\"9-Octadecenoic acid (Z)-, methyl ester-Oleic acid (C18:1)\"]+\\\n",
    "                                        temp1[\"9-Octadecenoic acid, methyl ester, (E)-Elaidic acid (C18:1)\"])/ \\\n",
    "                                        model.metabolites.get_by_id(\"OLEATE_CPD_p\").formula_weight\n",
    "    biomass.at[\"Octadecadienoate_p\",organ] = temp1[\"9,12-Octadecadienoic acid (Z,Z)-, methyl ester (C18:2)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"Octadecadienoate_p\").formula_weight\n",
    "    biomass.at[\"ARACHIDIC_ACID_p\",organ] = temp1[\"Eicosanoic acid, methyl ester (C20:0)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"ARACHIDIC_ACID_p\").formula_weight\n",
    "    biomass.at[\"CPD_16709_p\",organ] = temp1[\"cis-13-Eicosenoic acid, methyl ester-(cis-11-Eicosenoate) (C20:1)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"CPD_16709_p\").formula_weight\n",
    "    biomass.at[\"DOCOSANOATE_p\",organ] = temp1[\"Docosanoic acid, methyl ester (C22:0)\"]/ \\\n",
    "                                        model.metabolites.get_by_id(\"DOCOSANOATE_p\").formula_weight"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [],
   "source": [
    "# def updateFAcomposition(model,organ,biomass):\n",
    "    \n",
    "#     temp = model.copy()\n",
    "#     temp.reactions.FattyAcid_composition_p.remove_from_model()\n",
    "#     temp.metabolites.Fatty_Acids_p.formula=\"\"\n",
    "#     temp.metabolites.Fatty_Acids_c.formula=\"\"\n",
    "#     temp.metabolites.Long_Chain_Acyl_CoAs_p.formula=\"\"\n",
    "#     from cobra.core import Reaction\n",
    "#     FACP = {\"PALMITATE_p\":\"Palmitoyl_ACPs_p\",\n",
    "#             \"CPD_9245_p\":\"Palmitoleoyl_ACP_p\",\n",
    "#             \"CPD_17412_p\":\"hexadecadienoate_ACP_p\",\n",
    "#             \"CPD_17291_p\":\"hexadecatrienoate_ACP_p\",\n",
    "#             \"STEARIC_ACID_p\":\"Stearoyl_ACPs_p\",\n",
    "#             \"OLEATE_CPD_p\":\"Oleoyl_ACPs_p\",\n",
    "#             \"Octadecadienoate_p\":\"Octadecadienoyl_ACP_p\",\n",
    "#             \"LINOLENIC_ACID_p\":\"Octadecatrienoyl_ACP_p\",\n",
    "#             \"ARACHIDIC_ACID_p\":\"Arachidoyl_ACPs_p\",\n",
    "#             \"CPD_16709_p\":\"Eicosenoyl_ACP_p\",\n",
    "#             \"DOCOSANOATE_p\":\"Behenoyl_ACPs_p\"}\n",
    "    \n",
    "#     PLs = [\"ACYL_SN_GLYCEROL_3P_p\",\"L_PHOSPHATIDATE_p\",\"L_PHOSPHATIDATE_m\",\"DIACYLGLYCEROL_p\",\n",
    "#            \"DIACYLGLYCEROL_r\",\"Triacylglycerols_p\",\"PHOSPHATIDYL_CHOLINE_r\",\n",
    "#            \"L_1_PHOSPHATIDYL_ETHANOLAMINE_r\",\"L_1_PHOSPHATIDYL_GLYCEROL_p\",\n",
    "#            \"L_1_PHOSPHATIDYL_GLYCEROL_P_p\",\"L_1_PHOSPHATIDYL_GLYCEROL_P_m\",\n",
    "#            \"L_1_PHOSPHATIDYL_GLYCEROL_m\",\"2_Lysophosphatidylcholines_r\",\n",
    "#            \"Lysophosphatidylglycerols_r\",\"CDPDIACYLGLYCEROL_p\",\"CDPDIACYLGLYCEROL_m\",\n",
    "#            \"D_Galactosyl_12_diacyl_glycerols_p\",\"Galactosyl_galactosyl_diacyl_glycerols_p\"]\n",
    "\n",
    "\n",
    "#     for met in PLs:\n",
    "#         met=temp.metabolites.get_by_id(met)\n",
    "#         met.formula=\"\"\n",
    "    \n",
    "#     FAdict = dict(biomass[biomass[\"type\"]==\"fattyacid\"][organ])\n",
    "\n",
    "#     k = organ\n",
    "#     RXN1 = Reaction(\"Fatty_acid_mix_\"+k)\n",
    "#     RXN2 = Reaction(\"Fatty_acid_ACP_\"+k)\n",
    "#     tot = 0\n",
    "#     for met in FAdict.keys():\n",
    "#         RXN1.add_metabolites({temp.metabolites.get_by_id(met):-1*FAdict[met]})\n",
    "#         RXN2.add_metabolites({temp.metabolites.get_by_id(FACP[met]):-1*FAdict[met]})\n",
    "#         tot = tot+FAdict[met]\n",
    "#     print(tot)\n",
    "#     if tot==0:\n",
    "#         RXN1.add_metabolites({temp.metabolites.PALMITATE_p:-1})\n",
    "#         RXN2.add_metabolites({temp.metabolites.Palmitoyl_ACPs_p:-1})\n",
    "#         tot = 1\n",
    "#     RXN1.add_metabolites({temp.metabolites.Fatty_Acids_p:tot})\n",
    "#     RXN1.lower_bound = 1000\n",
    "#     RXN1.upper_bound = 0\n",
    "#     temp.add_reaction(RXN1)\n",
    "\n",
    "#     RXN2.add_metabolites({temp.metabolites.Fatty_acyl_ACP_p:tot})\n",
    "#     RXN2.lower_bound = 1000\n",
    "#     RXN2.upper_bound = 0\n",
    "#     temp.add_reaction(RXN2)\n",
    "    \n",
    "#     generateMissingFormula(temp)\n",
    "    \n",
    "#     return temp\n",
    "\n",
    "# def generateMissingFormula(model,debug=False):\n",
    "#     loop_counter = 0\n",
    "#     former = 0\n",
    "#     for met in model.metabolites:\n",
    "#         if met.formula == \"\" or met.formula == \"NA\":\n",
    "#             former = former +1\n",
    "#     latter = 1\n",
    "#     while True:\n",
    "#         loop_counter = loop_counter+1\n",
    "#         if debug:\n",
    "#             print(\"Loop = \"+str(loop_counter))\n",
    "#         former = latter\n",
    "#         for rxn in model.reactions:\n",
    "#             count = 0\n",
    "#             for met in rxn.metabolites:\n",
    "#                 if met.formula==\"\" or met.formula==\"NA\" or met.formula == None:\n",
    "#                     if met.formula == \"NA\" or met.formula == None:\n",
    "#                         met.formula = \"\"\n",
    "#                     count = count + 1\n",
    "#                     coeff = rxn.metabolites[met]\n",
    "#             if count == 1:\n",
    "#                 unb = rxn.check_mass_balance()\n",
    "#                 eqn = rxn.reaction\n",
    "#                 eqn = \" \"+eqn+\" \"\n",
    "#                 for met in rxn.metabolites.keys():\n",
    "#                     formula = met.formula\n",
    "#                     if formula == None:\n",
    "#                         formula = \"0\"\n",
    "#                         NF_list.add(rxn.id)\n",
    "#                     eqn=eqn.replace(\" \"+met.id+\" \",\"(\"+formula+\")\")\n",
    "#                 if debug:\n",
    "#                     print(eqn)\n",
    "#                     print(unb)\n",
    "#                 for met in rxn.metabolites:\n",
    "#                     if met.formula == \"\":\n",
    "#                         tempForm = \"\"\n",
    "#                         for a in sorted(unb.keys()):\n",
    "#                             if a==\"charge\" or round(unb[a],2)==0:\n",
    "#                                 continue\n",
    "#                             num = float(abs(unb[a]))/abs(coeff)\n",
    "#                             if str(round(num))==str(num):\n",
    "#                                 tempForm = tempForm+a+str(int(round(num)))\n",
    "#                             else:\n",
    "#                                 tempForm = tempForm+a+str(num)\n",
    "#                                 #print(a)\n",
    "#                                 #print(round(num)==num)\n",
    "#                                 #print(round(num))\n",
    "#                                 #print(num)\n",
    "#                                 #print(type(round(num)))\n",
    "#                                 #print(type(num))\n",
    "#                         met.formula = tempForm\n",
    "#                         if debug:\n",
    "#                             print(met.id)\n",
    "#                             print(tempForm)\n",
    "#         latter = 0\n",
    "#         for met in model.metabolites:\n",
    "#             if met.formula == \"\" or met.formula == \"NA\":\n",
    "#                 latter = latter +1\n",
    "#         if former == latter:\n",
    "#             break\n",
    "        \n",
    "        "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Read LP format model from file C:\\Users\\sanus\\AppData\\Local\\Temp\\tmps511g5ao.lp\n",
      "Reading time = 0.02 seconds\n",
      ": 886 rows, 1868 columns, 9406 nonzeros\n",
      "0.06642684859823242\n",
      "=======================\n",
      "Read LP format model from file C:\\Users\\sanus\\AppData\\Local\\Temp\\tmp0sau9kg7.lp\n",
      "Reading time = 0.02 seconds\n",
      ": 886 rows, 1868 columns, 9406 nonzeros\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 40.42553191489362 is not an integer (in formula C40.42553191489362H77.72340425531915O13.829787234042554P2.127659574468085)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 77.72340425531915 is not an integer (in formula C40.42553191489362H77.72340425531915O13.829787234042554P2.127659574468085)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 13.829787234042554 is not an integer (in formula C40.42553191489362H77.72340425531915O13.829787234042554P2.127659574468085)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 2.127659574468085 is not an integer (in formula C40.42553191489362H77.72340425531915O13.829787234042554P2.127659574468085)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 16.791156303205355 is not an integer (in formula C16.791156303205355H31.636917070762998O2)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 31.636917070762998 is not an integer (in formula C16.791156303205355H31.636917070762998O2)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 37.791156303205355 is not an integer (in formula C37.791156303205355H66.636917070763N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 66.636917070763 is not an integer (in formula C37.791156303205355H66.636917070763N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 2.9999999999999996 is not an integer (in formula C37.791156303205355H66.636917070763N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 16.791156303205355 is not an integer (in formula C16.791156303205355H31.636917070762998O2.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 31.636917070762998 is not an integer (in formula C16.791156303205355H31.636917070762998O2.0)\n",
      "  warn(\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.07899508449495768\n",
      "=======================\n",
      "Read LP format model from file C:\\Users\\sanus\\AppData\\Local\\Temp\\tmp_khim1jv.lp\n",
      "Reading time = 0.02 seconds\n",
      ": 886 rows, 1868 columns, 9406 nonzeros\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 16.757994947514675 is not an integer (in formula C16.757994947514675H32.15059882494136O2)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 32.15059882494136 is not an integer (in formula C16.757994947514675H32.15059882494136O2)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 37.757994947514675 is not an integer (in formula C37.757994947514675H67.15059882494137N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 67.15059882494137 is not an integer (in formula C37.757994947514675H67.15059882494137N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 2.9999999999999996 is not an integer (in formula C37.757994947514675H67.15059882494137N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 16.757994947514675 is not an integer (in formula C16.757994947514675H32.15059882494136O2.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 32.15059882494136 is not an integer (in formula C16.757994947514675H32.15059882494136O2.0)\n",
      "  warn(\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.07162516963517566\n",
      "=======================\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 16.67231104150657 is not an integer (in formula C16.67231104150657H32.113075347436585O2)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 32.113075347436585 is not an integer (in formula C16.67231104150657H32.113075347436585O2)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 37.672311041506575 is not an integer (in formula C37.672311041506575H67.11307534743659N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 67.11307534743659 is not an integer (in formula C37.672311041506575H67.11307534743659N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 2.9999999999999996 is not an integer (in formula C37.672311041506575H67.11307534743659N7.0O17.0P2.9999999999999996S1.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 16.67231104150657 is not an integer (in formula C16.67231104150657H32.113075347436585O2.0)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 32.113075347436585 is not an integer (in formula C16.67231104150657H32.113075347436585O2.0)\n",
      "  warn(\n"
     ]
    }
   ],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp = updateFAcomposition(model,organ,biomass)\n",
    "    modelDict[organ]=temp\n",
    "    print(\"=======================\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp1 = df_ex_wheat_lipid_processed[df_ex_wheat_lipid_processed[\"sample\"]==organ]\n",
    "    biomass.at[\"L_PHOSPHATIDATE_p\",organ] = temp1[\"mass (mg/gDW)\"]/modelDict[organ].metabolites.get_by_id(\"L_PHOSPHATIDATE_p\").formula_weight"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp1 = df_ex_wheat_starch_processed[df_ex_wheat_starch_processed[\"sample\"]==organ][\"A (ng/mgDW)\"]\n",
    "    temp2 = df_ex_wheat_starch_processed[df_ex_wheat_starch_processed[\"sample\"]==organ][\"B (ng/mgDW)\"]\n",
    "    biomass.at[\"Starch_b\",organ] = 0.001*(temp1+temp2)/modelDict[organ].metabolites.get_by_id(\"STARCH_p\").formula_weight"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp1 = df_ex_wheat_proteinComposition_processed[df_ex_wheat_proteinComposition_processed[\"sample\"]==organ]\n",
    "    for col in temp1.columns[1:]:\n",
    "        if col == \"pDGLT\":\n",
    "            continue\n",
    "        if col == \"pGLT\":\n",
    "            biomass.at[\"pGLU_b\",organ]=0.001*temp1[col]/modelDict[organ].metabolites.get_by_id(\"pGLU_b\").formula_weight\n",
    "        else:\n",
    "            biomass.at[col+\"_b\",organ]=0.001*temp1[col]/modelDict[organ].metabolites.get_by_id(col+\"_b\").formula_weight\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [],
   "source": [
    "for organ in [\"leaf\",\"stem\",\"root\"]:\n",
    "    temp1 = df_ex_wheat_cellwall_processed[df_ex_wheat_cellwall_processed[\"sample\"]==organ]\n",
    "    biomass.at[\"Xylan_b\",organ] = 0.001*(temp1[\"D-Xylose A(ng/mgDW)\"]+temp1[\"D-Xylose B(ng/mgDW)\"])/ \\\n",
    "                                   modelDict[organ].metabolites.get_by_id(\"XYLAN_c\").formula_weight\n",
    "    #biomass.at[\"MANNOSE_c\",organ] = 0.001*temp1[\"Galactose (ng/mgDW)\"]/modelDict[organ].metabolites.get_by_id(\"MANNOSE_c\").formula_weight\n",
    "    biomass.at[\"Cellulose_b\",organ] = 0.001*(temp1[\"D-glucose A(ng/mgDW)\"]+temp1[\"Glucose B(ng/mgDW)\"]+temp1[\"Glucose C(ng/mgDW)\"]+temp1[\"D-glucose B(ng/mgDW)\"])/\\\n",
    "                                      modelDict[organ].metabolites.get_by_id(\"GLC_c\").formula_weight\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Summary\n",
    "\n",
    "- Unable to combining Allwood et al 2015 data with Shi et al 2016 because 1) the tissue have different age 2) total soluble carbohydrate content reported in the first study is drastically lower than sucrose content in the latter study\n",
    "\n",
    "Assumptions:\n",
    "\n",
    "- all soluble CHO were assumed to be sucrose\n",
    "- all insoluble CHO was assumed to be starch\n",
    "- protein composition data is not available and so the default core mdoel composition was used\n",
    "- amino acid composition data is not available and so an even distribution was assumed"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>1- sucrose (mg/gDW)</th>\n",
       "      <th>2- insoluble CHO (mg/gDW)</th>\n",
       "      <th>3- protein concentration (mg/gDW)</th>\n",
       "      <th>4- amino acid (umol/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>36.952343</td>\n",
       "      <td>19.731656</td>\n",
       "      <td>383.846043</td>\n",
       "      <td>222.3031</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   1- sucrose (mg/gDW)  2- insoluble CHO (mg/gDW)  \\\n",
       "0            36.952343                  19.731656   \n",
       "\n",
       "   3- protein concentration (mg/gDW)  4- amino acid (umol/gDW)  \n",
       "0                         383.846043                  222.3031  "
      ]
     },
     "execution_count": 31,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "\n",
    "\n",
    "df_content_std_1 = pd.DataFrame(data={\"1- sucrose (mg/gDW)\":[df_content_1_std[\"2- soluble CHO (mg/gDW)\"][8]],\n",
    "                                    \"2- insoluble CHO (mg/gDW)\":[df_content_1_std[\"3- insoluble CHO (mg/gDW)\"][8]],\n",
    "                                    \"3- protein concentration (mg/gDW)\":[df_content_1_std[\"4- protein concentration (mg/gDW)\"][8]],\n",
    "                                    \"4- amino acid (umol/gDW)\":[df_content_1_std[\"5- amino acid (umol/gDW)\"][8]]})\n",
    "df_content_std_1\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 17.2020450391 is not an integer (in formula C17.2020450391H32.8863668319N4.9536245179O9.2182716051S0.1420323181)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 32.8863668319 is not an integer (in formula C17.2020450391H32.8863668319N4.9536245179O9.2182716051S0.1420323181)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 4.9536245179 is not an integer (in formula C17.2020450391H32.8863668319N4.9536245179O9.2182716051S0.1420323181)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 9.2182716051 is not an integer (in formula C17.2020450391H32.8863668319N4.9536245179O9.2182716051S0.1420323181)\n",
      "  warn(\n",
      "C:\\ProgramData\\Anaconda3\\lib\\site-packages\\cobra\\core\\metabolite.py:103: UserWarning: 0.1420323181 is not an integer (in formula C17.2020450391H32.8863668319N4.9536245179O9.2182716051S0.1420323181)\n",
      "  warn(\n"
     ]
    }
   ],
   "source": [
    "proteinMW = model.metabolites.get_by_id(\"Protein_b\").formula_weight"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [],
   "source": [
    "#OLD LINES\n",
    "# biomass.at[\"sSUCROSE_b\",\"leaf\"]=float(df_content_std_1[\"1- sucrose (mg/gDW)\"][0])/model.metabolites.get_by_id(\"SUCROSE_c\").formula_weight\n",
    "# biomass.at[\"Starch_b\",\"leaf\"]=float(df_content_std_1[\"2- insoluble CHO (mg/gDW)\"][0])/model.metabolites.get_by_id(\"STARCH_p\").formula_weight\n",
    "# biomass.at[\"Protein_b\",\"leaf\"]=float(df_content_std_1[\"3- protein concentration (mg/gDW)\"][0])/proteinMW\n",
    "# biomass.at[\"ARG_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"ARG_c\").formula_weight)\n",
    "# biomass.at[\"HIS_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"HIS_c\").formula_weight)\n",
    "# biomass.at[\"LYS_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"LYS_c\").formula_weight)\n",
    "# biomass.at[\"sASP_b\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"L_ASPARTATE_c\").formula_weight)\n",
    "# biomass.at[\"sGLU_b\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"GLT_c\").formula_weight)\n",
    "# biomass.at[\"sSER_b\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"SER_c\").formula_weight)\n",
    "# biomass.at[\"THR_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"THR_c\").formula_weight)\n",
    "# biomass.at[\"ASN_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"ASN_c\").formula_weight)\n",
    "# biomass.at[\"sGLN_b\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"GLN_c\").formula_weight)\n",
    "# biomass.at[\"CYS_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"CYS_c\").formula_weight)\n",
    "# biomass.at[\"GLY_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"GLY_c\").formula_weight)\n",
    "# biomass.at[\"PRO_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"PRO_c\").formula_weight)\n",
    "# biomass.at[\"sALA_b\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"L_ALPHA_ALANINE_c\").formula_weight)\n",
    "# biomass.at[\"VAL_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"VAL_c\").formula_weight)\n",
    "# biomass.at[\"ILE_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"ILE_c\").formula_weight)\n",
    "# biomass.at[\"LEU_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"LEU_c\").formula_weight)\n",
    "# biomass.at[\"MET_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"MET_c\").formula_weight)\n",
    "# biomass.at[\"PHE_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"PHE_c\").formula_weight)\n",
    "# biomass.at[\"TYR_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"TYR_c\").formula_weight)\n",
    "# biomass.at[\"TRP_c\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"TRP_c\").formula_weight)\n",
    "# biomass.at[\"sGABA_b\",\"leaf\"]=float(df_content_std_1[\"4- amino acid (umol/gDW)\"][0])/(21.0*model.metabolites.get_by_id(\"4_AMINO_BUTYRATE_c\").formula_weight)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Stem\n",
    "\n",
    "Extracting data from Shi et al 2016 Figure 3\n",
    "\n",
    "<img src=\"references/Screenshot_20190711_154110.png\">"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "    .dataframe tbody tr th:only-of-type {\n",
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       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>DPA</th>\n",
       "      <th>Soluble sugar content (mg/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>15</td>\n",
       "      <td>378.12500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>15</td>\n",
       "      <td>424.21875</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>15</td>\n",
       "      <td>484.37500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>15</td>\n",
       "      <td>508.59375</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>20</td>\n",
       "      <td>295.31250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>20</td>\n",
       "      <td>314.06250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>20</td>\n",
       "      <td>369.53125</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>20</td>\n",
       "      <td>385.93750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>25</td>\n",
       "      <td>104.68750</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>25</td>\n",
       "      <td>95.31250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>25</td>\n",
       "      <td>211.71875</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>25</td>\n",
       "      <td>203.12500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>30</td>\n",
       "      <td>115.62500</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>30</td>\n",
       "      <td>64.06250</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>30</td>\n",
       "      <td>64.84375</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>30</td>\n",
       "      <td>46.09375</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    DPA  Soluble sugar content (mg/gDW)\n",
       "0    15                       378.12500\n",
       "1    15                       424.21875\n",
       "2    15                       484.37500\n",
       "3    15                       508.59375\n",
       "4    20                       295.31250\n",
       "5    20                       314.06250\n",
       "6    20                       369.53125\n",
       "7    20                       385.93750\n",
       "8    25                       104.68750\n",
       "9    25                        95.31250\n",
       "10   25                       211.71875\n",
       "11   25                       203.12500\n",
       "12   30                       115.62500\n",
       "13   30                        64.06250\n",
       "14   30                        64.84375\n",
       "15   30                        46.09375"
      ]
     },
     "execution_count": 34,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_stem_content_1 = pd.DataFrame(data={\"DPA\":[15,15,15,15,20,20,20,20,25,25,25,25,30,30,30,30],\n",
    "                                       \"Soluble sugar content (mg/gDW)\":[378.125,424.21875,484.375,\n",
    "                                                                         508.59375,295.3125,314.0625,\n",
    "                                                                         369.53125,385.9375,104.6875,\n",
    "                                                                         95.3125000000002,211.71875,\n",
    "                                                                         203.125,115.625,64.0625000000001,\n",
    "                                                                         64.8437500000002,46.0937500000002]})\n",
    "df_stem_content_1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Extracting data from Scofield et al 2009 Figure 6\n",
    "\n",
    "<img src=\"references/Screenshot_20190711_161803.png\" height=50% width=50%>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>DPA</th>\n",
       "      <th>Starch (mg/gDW)</th>\n",
       "      <th>soluble CHO (mg/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>-6</td>\n",
       "      <td>0.471499</td>\n",
       "      <td>70.719178</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2</td>\n",
       "      <td>0.703789</td>\n",
       "      <td>141.609589</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>18</td>\n",
       "      <td>0.357825</td>\n",
       "      <td>403.595890</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>28</td>\n",
       "      <td>0.036573</td>\n",
       "      <td>281.335616</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>35</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>375.856164</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   DPA  Starch (mg/gDW)  soluble CHO (mg/gDW)\n",
       "0   -6         0.471499             70.719178\n",
       "1    2         0.703789            141.609589\n",
       "2   18         0.357825            403.595890\n",
       "3   28         0.036573            281.335616\n",
       "4   35         0.000000            375.856164"
      ]
     },
     "execution_count": 35,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_stem_content_2 = pd.DataFrame(data={\"DPA\":[-6,2,18,28,35],\n",
    "                                       \"Starch (mg/gDW)\":[0.47149917627677096,0.7037891268533771,\n",
    "                                                          0.35782537067545306,0.03657331136738069,0],\n",
    "                                       \"soluble CHO (mg/gDW)\":[70.71917808219148,141.60958904109575,\n",
    "                                                               403.5958904109593,281.33561643835634,\n",
    "                                                               375.856164383562]})\n",
    "df_stem_content_2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Extracting lignin content from Zheng et al 2017, Figure 3\n",
    "\n",
    "<img src=\"references/Screenshot_20190712_095308.png\" height=50% width=50%>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_stem_content_3 = pd.DataFrame(data={\"DPA\":[0,0,0,0,7,7,7,7,14,14,14,14,21,21,21,21,28,28,28,28,\n",
    "                                              35,35,35,35,42,42,42,42,49,49,49,49],\n",
    "                                       \"lignin content OD280 /mL/gFW\":[32.183908045977,42.5287356321839,27.2727272727272,\n",
    "                                                         47.7272727272727,147.126436781609,165.51724137931,\n",
    "                                                         138.636363636364,165.909090909091,293.103448275862,\n",
    "                                                         316.091954022988,272.727272727273,306.818181818182,\n",
    "                                                         352.873563218391,367.816091954023,339.772727272728,\n",
    "                                                         365.909090909091,400,437.931034482758,400.000000000001,\n",
    "                                                         434.09090909091,448.275862068965,480.459770114942,\n",
    "                                                         447.727272727273,476.136363636364,475.862068965517,\n",
    "                                                         493.103448275862,464.772727272728,493.181818181819,\n",
    "                                                         480.459770114942,501.149425287356,473.863636363637,\n",
    "                                                         501.136363636364]})"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [],
   "source": [
    "#old\n",
    "# biomass.at[\"sSUCROSE_b\",\"stem\"] =  df_stem_content_2[df_stem_content_2[\"DPA\"]==-6][\"soluble CHO (mg/gDW)\"]/ \\\n",
    "#                                         (model.metabolites.get_by_id(\"SUCROSE_c\").formula_weight)\n",
    "# biomass.at[\"Starch_b\",\"stem\"] = df_stem_content_2[df_stem_content_2[\"DPA\"]==-6][\"Starch (mg/gDW)\"]/ \\\n",
    "#                                         (model.metabolites.get_by_id(\"GLC_c\").formula_weight)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Summary\n",
    "\n",
    "- Only CHO data is available\n",
    "\n",
    "Assumptions:\n",
    "\n",
    "- 20DPA data from Shi et al 2016 were combined with 18DPA data from Scofield et al 2016"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Seed\n",
    "Extracted sucrose and starch content data from Zi et al 2018, Figure 2\n",
    "\n",
    "<img src=\"references/Screenshot_20190712_114010.png\" height=50% width=50%>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Sucrose content (mg/gDW)</th>\n",
       "      <th>Starch content (mg/gDW)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>17.980296</td>\n",
       "      <td>59.478936</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>22.783251</td>\n",
       "      <td>58.636364</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>9.926108</td>\n",
       "      <td>66.175166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>8.669951</td>\n",
       "      <td>67.283814</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>34.014778</td>\n",
       "      <td>58.547672</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>42.733990</td>\n",
       "      <td>58.680710</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>10.738916</td>\n",
       "      <td>64.889135</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>15.467980</td>\n",
       "      <td>65.332594</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Sucrose content (mg/gDW)  Starch content (mg/gDW)\n",
       "0                 17.980296                59.478936\n",
       "1                 22.783251                58.636364\n",
       "2                  9.926108                66.175166\n",
       "3                  8.669951                67.283814\n",
       "4                 34.014778                58.547672\n",
       "5                 42.733990                58.680710\n",
       "6                 10.738916                64.889135\n",
       "7                 15.467980                65.332594"
      ]
     },
     "execution_count": 38,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_seed_content_1 = pd.DataFrame(data={\"Sucrose content (mg/gDW)\":[17.9802955665025,22.7832512315271,\n",
    "                                                                   9.92610837438423,8.66995073891626,\n",
    "                                                                   34.0147783251232,42.7339901477833,\n",
    "                                                                   10.7389162561576,15.4679802955665],\n",
    "                                       \"Starch content (mg/gDW)\":[59.4789356984479,58.6363636363636,\n",
    "                                                                  66.1751662971175,67.2838137472284,\n",
    "                                                                  58.5476718403547,58.680709534368,\n",
    "                                                                  64.8891352549889,65.3325942350332]})\n",
    "df_seed_content_1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "From Li et al 2016, get AA composition and use AA content from legend (15.90 mg/gDW) to get mg/gDW data\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Amino acid</th>\n",
       "      <th>content mg/gC</th>\n",
       "      <th>AA fraction</th>\n",
       "      <th>content mg/gDW</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ala</td>\n",
       "      <td>4.9</td>\n",
       "      <td>0.030954</td>\n",
       "      <td>0.492167</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Gly</td>\n",
       "      <td>4.1</td>\n",
       "      <td>0.025900</td>\n",
       "      <td>0.411813</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Val</td>\n",
       "      <td>7.6</td>\n",
       "      <td>0.048010</td>\n",
       "      <td>0.763361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Leu</td>\n",
       "      <td>13.4</td>\n",
       "      <td>0.084649</td>\n",
       "      <td>1.345925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ile</td>\n",
       "      <td>6.2</td>\n",
       "      <td>0.039166</td>\n",
       "      <td>0.622742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Pro</td>\n",
       "      <td>20.4</td>\n",
       "      <td>0.128869</td>\n",
       "      <td>2.049021</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Phe</td>\n",
       "      <td>11.5</td>\n",
       "      <td>0.072647</td>\n",
       "      <td>1.155085</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Met</td>\n",
       "      <td>2.4</td>\n",
       "      <td>0.015161</td>\n",
       "      <td>0.241061</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Thr</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.026532</td>\n",
       "      <td>0.421857</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Ser</td>\n",
       "      <td>6.2</td>\n",
       "      <td>0.039166</td>\n",
       "      <td>0.622742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Tyr</td>\n",
       "      <td>3.8</td>\n",
       "      <td>0.024005</td>\n",
       "      <td>0.381680</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Cys</td>\n",
       "      <td>2.2</td>\n",
       "      <td>0.013898</td>\n",
       "      <td>0.220973</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Arg</td>\n",
       "      <td>6.1</td>\n",
       "      <td>0.038534</td>\n",
       "      <td>0.612697</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Asp</td>\n",
       "      <td>5.4</td>\n",
       "      <td>0.034112</td>\n",
       "      <td>0.542388</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>His</td>\n",
       "      <td>3.5</td>\n",
       "      <td>0.022110</td>\n",
       "      <td>0.351548</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Glt</td>\n",
       "      <td>52.3</td>\n",
       "      <td>0.330385</td>\n",
       "      <td>5.253127</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Lys</td>\n",
       "      <td>4.1</td>\n",
       "      <td>0.025900</td>\n",
       "      <td>0.411813</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Amino acid  content mg/gC  AA fraction  content mg/gDW\n",
       "0         Ala            4.9     0.030954        0.492167\n",
       "1         Gly            4.1     0.025900        0.411813\n",
       "2         Val            7.6     0.048010        0.763361\n",
       "3         Leu           13.4     0.084649        1.345925\n",
       "4         Ile            6.2     0.039166        0.622742\n",
       "5         Pro           20.4     0.128869        2.049021\n",
       "6         Phe           11.5     0.072647        1.155085\n",
       "7         Met            2.4     0.015161        0.241061\n",
       "8         Thr            4.2     0.026532        0.421857\n",
       "9         Ser            6.2     0.039166        0.622742\n",
       "10        Tyr            3.8     0.024005        0.381680\n",
       "11        Cys            2.2     0.013898        0.220973\n",
       "12        Arg            6.1     0.038534        0.612697\n",
       "13        Asp            5.4     0.034112        0.542388\n",
       "14        His            3.5     0.022110        0.351548\n",
       "15        Glt           52.3     0.330385        5.253127\n",
       "16        Lys            4.1     0.025900        0.411813"
      ]
     },
     "execution_count": 39,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_seed_content_2 = pd.DataFrame(data={\"Amino acid\":[\"Ala\",\"Gly\",\"Val\",\"Leu\",\"Ile\",\"Pro\",\"Phe\",\n",
    "                                                     \"Met\",\"Thr\",\"Ser\",\"Tyr\",\"Cys\",\"Arg\",\"Asp\",\n",
    "                                                     \"His\",\"Glt\",\"Lys\"],\n",
    "                                       \"content mg/gC\":[4.9,4.1,7.6,13.4,6.2,20.4,11.5,2.4,4.2,\n",
    "                                                        6.2,3.8,2.2,6.1,5.4,3.5,52.3,4.1]})\n",
    "df_seed_content_2[\"AA fraction\"]=df_seed_content_2[\"content mg/gC\"]/sum(df_seed_content_2[\"content mg/gC\"])\n",
    "df_seed_content_2[\"content mg/gDW\"]=df_seed_content_2[\"AA fraction\"]*15.90\n",
    "df_seed_content_2"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Protein amino acid composition was gathered from Jiang et al 2008 Table 2 and Table 5"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 40,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>AA composition (mean of 17 species) g/100g protein</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>AA</th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>LYS</th>\n",
       "      <td>2.74</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>THR</th>\n",
       "      <td>2.83</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>PHE</th>\n",
       "      <td>4.17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ILE</th>\n",
       "      <td>3.42</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>LEU</th>\n",
       "      <td>5.99</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>VAL</th>\n",
       "      <td>3.90</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>MET</th>\n",
       "      <td>1.04</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ARG</th>\n",
       "      <td>4.09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>HIS</th>\n",
       "      <td>2.81</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>GLU</th>\n",
       "      <td>29.96</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>PRO</th>\n",
       "      <td>9.12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>GLY</th>\n",
       "      <td>3.59</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ALA</th>\n",
       "      <td>3.37</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>CYS</th>\n",
       "      <td>1.57</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>TYR</th>\n",
       "      <td>1.80</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>ASP</th>\n",
       "      <td>4.22</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>SER</th>\n",
       "      <td>3.32</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     AA composition (mean of 17 species) g/100g protein\n",
       "AA                                                     \n",
       "LYS                                               2.74 \n",
       "THR                                               2.83 \n",
       "PHE                                               4.17 \n",
       "ILE                                               3.42 \n",
       "LEU                                               5.99 \n",
       "VAL                                               3.90 \n",
       "MET                                               1.04 \n",
       "ARG                                               4.09 \n",
       "HIS                                               2.81 \n",
       "GLU                                              29.96 \n",
       "PRO                                               9.12 \n",
       "GLY                                               3.59 \n",
       "ALA                                               3.37 \n",
       "CYS                                               1.57 \n",
       "TYR                                               1.80 \n",
       "ASP                                               4.22 \n",
       "SER                                               3.32 "
      ]
     },
     "execution_count": 40,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_seed_content_3 = pd.DataFrame(data={\"AA\":[\"LYS\",\"THR\",\"PHE\",\"ILE\",\"LEU\",\"VAL\",\"MET\",\"ARG\",\n",
    "                                       \"HIS\",\"GLU\",\"PRO\",\"GLY\",\"ALA\",\"CYS\",\"TYR\",\"ASP\",\"SER\"],\n",
    "                                       \"AA composition (mean of 17 species) g/100g protein\":[2.74,2.83,4.17,3.42,5.99,3.90,1.04,4.09,2.81,\n",
    "                                                29.96,9.12,3.59,3.37,1.57,1.80,4.22,3.32]})\n",
    "df_seed_content_3=df_seed_content_3.set_index(\"AA\")\n",
    "df_seed_content_3"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Extract total phospholipid composition from Gonzalez-Thuillier et al 2015, Figure 2\n",
    "\n",
    "<img src=\"references/Screenshot_20190712_153403.png\" height=50% width=50%>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_seed_content_4 = pd.DataFrame(data={\"Sample\":[\"B1\",\"B2\",\"B3\",\"R1\",\"R2\",\"R3\",\"OF\",\"O-OT\",\"BF\",\"B-OT\"],\n",
    "                                       \"free FA\":[34.73684210526337,32.14285714285759,\n",
    "                                                  30.000000000000412,23.39999999999948,\n",
    "                                                  17.99999999999964,_,\n",
    "                                                  _,_,\n",
    "                                                  _,_],\n",
    "                                       \"DAG\":[4.818181818181818,4.545454545454586,\n",
    "                                              6.463414634146272,4.93243243243235,\n",
    "                                              5.714285714285113,_,\n",
    "                                              _,_,\n",
    "                                              _,_],\n",
    "                                       \"TAG\":[10.272727272727273,14.204545454545604,\n",
    "                                              36.4285714285718,20.999999999999524,\n",
    "                                              49.03846153846062,_,\n",
    "                                              _,_,\n",
    "                                              _,_],\n",
    "                                       \"LPC\":[26.315789473684525,26.785714285714832,\n",
    "                                              13.170731707316978,21.59999999999953,\n",
    "                                              12.428571428571002,_,\n",
    "                                              _,_,\n",
    "                                              _,_],\n",
    "                                       \"PC\":[2.2727272727272734,3.2954545454545876,\n",
    "                                             1.4634146341462713,4.999999999999897,\n",
    "                                             1.8571428571421884,_,\n",
    "                                             _,_,\n",
    "                                             _,_],\n",
    "                                       \"MGDG\":[4.181818181818185,2.159090909090933,\n",
    "                                               0.9756097560974962,3.986486486486372,\n",
    "                                               1.7142857142850556,_,\n",
    "                                               _,_,\n",
    "                                               _,_],\n",
    "                                       \"DGDG\":[12,12.954545454545594,\n",
    "                                               7.073170731707243,13.799999999999596,\n",
    "                                               6.285714285713674,_,\n",
    "                                               _,_,\n",
    "                                               _,_],\n",
    "                                       \"Minor PL\":[3.545454545454543,3.522727272727323,\n",
    "                                                   3.170731707317004,3.5810810810809897,\n",
    "                                                   2.8571428571422413,_,\n",
    "                                                   _,_,\n",
    "                                                   _,_]})"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Amino acid</th>\n",
       "      <th>content mg/gC</th>\n",
       "      <th>AA fraction</th>\n",
       "      <th>content mg/gDW</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ala</td>\n",
       "      <td>4.9</td>\n",
       "      <td>0.030954</td>\n",
       "      <td>0.492167</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Gly</td>\n",
       "      <td>4.1</td>\n",
       "      <td>0.025900</td>\n",
       "      <td>0.411813</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Val</td>\n",
       "      <td>7.6</td>\n",
       "      <td>0.048010</td>\n",
       "      <td>0.763361</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Leu</td>\n",
       "      <td>13.4</td>\n",
       "      <td>0.084649</td>\n",
       "      <td>1.345925</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ile</td>\n",
       "      <td>6.2</td>\n",
       "      <td>0.039166</td>\n",
       "      <td>0.622742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>Pro</td>\n",
       "      <td>20.4</td>\n",
       "      <td>0.128869</td>\n",
       "      <td>2.049021</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>Phe</td>\n",
       "      <td>11.5</td>\n",
       "      <td>0.072647</td>\n",
       "      <td>1.155085</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>Met</td>\n",
       "      <td>2.4</td>\n",
       "      <td>0.015161</td>\n",
       "      <td>0.241061</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>Thr</td>\n",
       "      <td>4.2</td>\n",
       "      <td>0.026532</td>\n",
       "      <td>0.421857</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>Ser</td>\n",
       "      <td>6.2</td>\n",
       "      <td>0.039166</td>\n",
       "      <td>0.622742</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>Tyr</td>\n",
       "      <td>3.8</td>\n",
       "      <td>0.024005</td>\n",
       "      <td>0.381680</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>Cys</td>\n",
       "      <td>2.2</td>\n",
       "      <td>0.013898</td>\n",
       "      <td>0.220973</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>Arg</td>\n",
       "      <td>6.1</td>\n",
       "      <td>0.038534</td>\n",
       "      <td>0.612697</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>Asp</td>\n",
       "      <td>5.4</td>\n",
       "      <td>0.034112</td>\n",
       "      <td>0.542388</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>His</td>\n",
       "      <td>3.5</td>\n",
       "      <td>0.022110</td>\n",
       "      <td>0.351548</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>Glt</td>\n",
       "      <td>52.3</td>\n",
       "      <td>0.330385</td>\n",
       "      <td>5.253127</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>Lys</td>\n",
       "      <td>4.1</td>\n",
       "      <td>0.025900</td>\n",
       "      <td>0.411813</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Amino acid  content mg/gC  AA fraction  content mg/gDW\n",
       "0         Ala            4.9     0.030954        0.492167\n",
       "1         Gly            4.1     0.025900        0.411813\n",
       "2         Val            7.6     0.048010        0.763361\n",
       "3         Leu           13.4     0.084649        1.345925\n",
       "4         Ile            6.2     0.039166        0.622742\n",
       "5         Pro           20.4     0.128869        2.049021\n",
       "6         Phe           11.5     0.072647        1.155085\n",
       "7         Met            2.4     0.015161        0.241061\n",
       "8         Thr            4.2     0.026532        0.421857\n",
       "9         Ser            6.2     0.039166        0.622742\n",
       "10        Tyr            3.8     0.024005        0.381680\n",
       "11        Cys            2.2     0.013898        0.220973\n",
       "12        Arg            6.1     0.038534        0.612697\n",
       "13        Asp            5.4     0.034112        0.542388\n",
       "14        His            3.5     0.022110        0.351548\n",
       "15        Glt           52.3     0.330385        5.253127\n",
       "16        Lys            4.1     0.025900        0.411813"
      ]
     },
     "execution_count": 42,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_seed_content_2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {},
   "outputs": [],
   "source": [
    "biomass.at[\"sSUCROSE_b\",\"seed\"] = find_average(df_seed_content_1[\"Sucrose content (mg/gDW)\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"SUCROSE_c\").formula_weight)\n",
    "biomass.at[\"Starch_b\",\"seed\"] = find_average(df_seed_content_1[\"Starch content (mg/gDW)\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"GLC_c\").formula_weight)\n",
    "biomass.at[\"ARG_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Arg\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"ARG_c\").formula_weight)\n",
    "biomass.at[\"HIS_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"His\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"HIS_c\").formula_weight)\n",
    "biomass.at[\"LYS_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Lys\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"LYS_c\").formula_weight)\n",
    "biomass.at[\"sASP_b\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Asp\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"L_ASPARTATE_c\").formula_weight)\n",
    "biomass.at[\"sSER_b\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Ser\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"SER_c\").formula_weight)\n",
    "biomass.at[\"THR_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Thr\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"THR_c\").formula_weight)\n",
    "biomass.at[\"CYS_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Cys\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"CYS_c\").formula_weight)\n",
    "biomass.at[\"GLY_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Gly\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"GLY_c\").formula_weight)\n",
    "biomass.at[\"PRO_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Pro\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"PRO_c\").formula_weight)\n",
    "biomass.at[\"sALA_b\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Ala\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"L_ALPHA_ALANINE_c\").formula_weight)\n",
    "biomass.at[\"VAL_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Val\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"VAL_c\").formula_weight)\n",
    "biomass.at[\"ILE_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Ile\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"ILE_c\").formula_weight)\n",
    "biomass.at[\"LEU_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Leu\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"LEU_c\").formula_weight)\n",
    "biomass.at[\"MET_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Met\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"MET_c\").formula_weight)\n",
    "biomass.at[\"PHE_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Phe\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"PHE_c\").formula_weight)\n",
    "biomass.at[\"TYR_c\",\"seed\"] = float(df_seed_content_2[df_seed_content_2[\"Amino acid\"]==\"Tyr\"][\"content mg/gDW\"])/ \\\n",
    "                                        (model.metabolites.get_by_id(\"TYR_c\").formula_weight)\n",
    "biomass.to_csv(\"./Data/biomass_wheat.csv\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 44,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>type</th>\n",
       "      <th>leaf</th>\n",
       "      <th>stem</th>\n",
       "      <th>root</th>\n",
       "      <th>seed</th>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "      <th></th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>sSUCROSE_b</th>\n",
       "      <td></td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.000000</td>\n",
       "      <td>0.059274</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>GLC_c</th>\n",
       "      <td></td>\n",
       "      <td>0.024072</td>\n",
       "      <td>0.003531</td>\n",
       "      <td>0.027159</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>FRU_c</th>\n",
       "      <td></td>\n",
       "      <td>0.041514</td>\n",
       "      <td>0.014527</td>\n",
       "      <td>0.036680</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Starch_b</th>\n",
       "      <td></td>\n",
       "      <td>0.166822</td>\n",
       "      <td>0.068405</td>\n",
       "      <td>0.078565</td>\n",
       "      <td>0.346245</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>Cellulose_b</th>\n",
       "      <td></td>\n",
       "      <td>0.042659</td>\n",
       "      <td>0.127413</td>\n",
       "      <td>0.032649</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pALA_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>4.135099</td>\n",
       "      <td>9.584721</td>\n",
       "      <td>1.924930</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pLEU_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>3.705504</td>\n",
       "      <td>5.498532</td>\n",
       "      <td>1.422791</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pPRO_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>2.240750</td>\n",
       "      <td>8.606324</td>\n",
       "      <td>0.513789</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pCYS_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.004793</td>\n",
       "      <td>0.029343</td>\n",
       "      <td>0.003446</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>pTRP_b</th>\n",
       "      <td>protein</td>\n",
       "      <td>0.007358</td>\n",
       "      <td>0.173024</td>\n",
       "      <td>0.003628</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>80 rows × 5 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                type      leaf      stem      root      seed\n",
       "                                                            \n",
       "sSUCROSE_b            0.000000  0.000000  0.000000  0.059274\n",
       "GLC_c                 0.024072  0.003531  0.027159  0.000000\n",
       "FRU_c                 0.041514  0.014527  0.036680  0.000000\n",
       "Starch_b              0.166822  0.068405  0.078565  0.346245\n",
       "Cellulose_b           0.042659  0.127413  0.032649  0.000000\n",
       "...              ...       ...       ...       ...       ...\n",
       "pALA_b       protein  4.135099  9.584721  1.924930  0.000000\n",
       "pLEU_b       protein  3.705504  5.498532  1.422791  0.000000\n",
       "pPRO_b       protein  2.240750  8.606324  0.513789  0.000000\n",
       "pCYS_b       protein  0.004793  0.029343  0.003446  0.000000\n",
       "pTRP_b       protein  0.007358  0.173024  0.003628  0.000000\n",
       "\n",
       "[80 rows x 5 columns]"
      ]
     },
     "execution_count": 44,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "biomass"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "biomass2 = biomass.copy()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Mature leaves\n",
    "\n",
    "Extract day-time starch:sucrose accumulation rate ratio from Trvanion 2000, Figure 3\n",
    "\n",
    "<img src=\"references/Screenshot_20190713_103920.png\" height=50% width=50%>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {},
   "outputs": [],
   "source": [
    "df_matureleaf_content_1 = pd.DataFrame(data={\"Time\":[\"Dusk 1\",\"Dawn 1\",\"Dusk 2\",\"Dawn 2\"],\n",
    "                                             \"Sucrose (umol hexose/mgChl)\":[33.54771784232365,\n",
    "                                                                            2.3236514522821494,\n",
    "                                                                            32.71784232365145,\n",
    "                                                                            2.1161825726141004],\n",
    "                                             \"Starch (umol hexose/mgChl)\":[10.878205128205131,\n",
    "                                                                           1.23076923076923,\n",
    "                                                                           10.814102564102562,\n",
    "                                                                           1.4871794871794926]})"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Time</th>\n",
       "      <th>Sucrose (umol hexose/mgChl)</th>\n",
       "      <th>Starch (umol hexose/mgChl)</th>\n",
       "      <th>Starch (dusk-dawn)</th>\n",
       "      <th>Sucrose (dusk-dawn)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Dusk 1</td>\n",
       "      <td>33.547718</td>\n",
       "      <td>10.878205</td>\n",
       "      <td>-</td>\n",
       "      <td>-</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Dawn 1</td>\n",
       "      <td>2.323651</td>\n",
       "      <td>1.230769</td>\n",
       "      <td>9.64744</td>\n",
       "      <td>31.2241</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Dusk 2</td>\n",
       "      <td>32.717842</td>\n",
       "      <td>10.814103</td>\n",
       "      <td>-</td>\n",
       "      <td>-</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Dawn 2</td>\n",
       "      <td>2.116183</td>\n",
       "      <td>1.487179</td>\n",
       "      <td>9.32692</td>\n",
       "      <td>30.6017</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     Time  Sucrose (umol hexose/mgChl)  Starch (umol hexose/mgChl)  \\\n",
       "0  Dusk 1                    33.547718                   10.878205   \n",
       "1  Dawn 1                     2.323651                    1.230769   \n",
       "2  Dusk 2                    32.717842                   10.814103   \n",
       "3  Dawn 2                     2.116183                    1.487179   \n",
       "\n",
       "  Starch (dusk-dawn) Sucrose (dusk-dawn)  \n",
       "0                  -                   -  \n",
       "1            9.64744             31.2241  \n",
       "2                  -                   -  \n",
       "3            9.32692             30.6017  "
      ]
     },
     "execution_count": 46,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Delta_sucrose_day1 = float(df_matureleaf_content_1[\"Sucrose (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dusk 1\"]) - \\\n",
    "float(df_matureleaf_content_1[\"Sucrose (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dawn 1\"])\n",
    "\n",
    "Delta_sucrose_day2 =float(df_matureleaf_content_1[\"Sucrose (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dusk 2\"]) - \\\n",
    "float(df_matureleaf_content_1[\"Sucrose (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dawn 2\"])\n",
    "\n",
    "Delta_starch_day1 = float(df_matureleaf_content_1[\"Starch (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dusk 1\"]) - \\\n",
    "float(df_matureleaf_content_1[\"Starch (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dawn 1\"])\n",
    "\n",
    "Delta_starch_day2 =float(df_matureleaf_content_1[\"Starch (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dusk 2\"]) - \\\n",
    "float(df_matureleaf_content_1[\"Starch (umol hexose/mgChl)\"][df_matureleaf_content_1[\"Time\"]==\"Dawn 2\"])\n",
    "\n",
    "df_matureleaf_content_1[\"Starch (dusk-dawn)\"]=[\"-\",Delta_starch_day1,\"-\",Delta_starch_day2]\n",
    "df_matureleaf_content_1[\"Sucrose (dusk-dawn)\"]=[\"-\",Delta_sucrose_day1,\"-\",Delta_sucrose_day2]\n",
    "df_matureleaf_content_1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Starch sucrose day-time accumulation rate = 0.613801411116847\n"
     ]
    }
   ],
   "source": [
    "Sucrose_in_umols = 0.5*(df_matureleaf_content_1.at[1,\"Sucrose (dusk-dawn)\"]+df_matureleaf_content_1.at[3,\"Sucrose (dusk-dawn)\"])/2\n",
    "Starch_in_umols = (df_matureleaf_content_1.at[1,\"Starch (dusk-dawn)\"]+df_matureleaf_content_1.at[3,\"Starch (dusk-dawn)\"])/2\n",
    "Starch_to_sucrose_ratio = Starch_in_umols/Sucrose_in_umols\n",
    "print (\"Starch sucrose day-time accumulation rate = \"+str(Starch_to_sucrose_ratio))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Find % increase in starch and sucrose content in 2 hrs into daytime"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 48,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Day</th>\n",
       "      <th>Δsucrose (% of dawn level)</th>\n",
       "      <th>Δstarch (% of dawn level)</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>33.333333</td>\n",
       "      <td>5.555556</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>2</td>\n",
       "      <td>160.000000</td>\n",
       "      <td>-15.909091</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   Day  Δsucrose (% of dawn level)  Δstarch (% of dawn level)\n",
       "0    1                   33.333333                   5.555556\n",
       "1    2                  160.000000                 -15.909091"
      ]
     },
     "execution_count": 48,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df_matureleaf_content_temp = pd.DataFrame(data={\"Day\":[1,2],\n",
    "                                                \"Δsucrose (% of dawn level)\":\n",
    "                                                [100*(3.3333333333332646-2.499999999999943)/2.499999999999943,\n",
    "                                                 100*(5.416666666666522-2.0833333333331936)/2.0833333333331936],\n",
    "                                                \"Δstarch (% of dawn level)\":\n",
    "                                                [100*(1.2258064516128684-1.1612903225806193)/1.1612903225806193,\n",
    "                                                 100*(1.1935483870967154-1.4193548387096264)/1.4193548387096264]})\n",
    "df_matureleaf_content_temp"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### References\n",
    "\n",
    "- Allwood, J. W., Chandra, S., Xu, Y., Dunn, W. B., Correa, E., Hopkins, L., … Bowsher, C. G. (2015). Profiling of spatial metabolite distributions in wheat leaves under normal and nitrate limiting conditions. Phytochemistry, 115(1), 99–111. https://doi.org/10.1016/j.phytochem.2015.01.007\n",
    "- Shi, H., Wang, B., Yang, P., Li, Y., & Miao, F. (2016). Differences in Sugar Accumulation and Mobilization between Sequential and Non-Sequential Senescence Wheat Cultivars under Natural and Drought Conditions. PLOS ONE, 11(11), e0166155. https://doi.org/10.1371/journal.pone.0166155\n",
    "- Hu, Y., Burucs, Z., & Schmidhalter, U. (2006). Short-term effect of drought and salinity on growth and mineral elements in wheat seedlings. Journal of Plant Nutrition, 29(12), 2227–2243. https://doi.org/10.1080/01904160600975111\n",
    "- Scofield, G. N., Ruuska, S. A., Aoki, N., Lewis, D. C., Tabe, L. M., & Jenkins, C. L. D. (2009). Starch storage in the stems of wheat plants: localization and temporal changes. Annals of Botany, 103(6), 859–868. https://doi.org/10.1093/aob/mcp010\n",
    "- Zheng, M., Chen, J., Shi, Y., Li, Y., Yin, Y., Yang, D., … Li, Y. (2017). Manipulation of lignin metabolism by plant densities and its relationship with lodging resistance in wheat. Scientific Reports, 7(1), 41805. https://doi.org/10.1038/srep41805\n",
    "- Zi, Y., Ding, J., Song, J., Humphreys, G., Peng, Y., Li, C., … Guo, W. (2018). Grain Yield, Starch Content and Activities of Key Enzymes of Waxy and Non-waxy Wheat (Triticum aestivum L.). Scientific Reports, 8(1), 4548. https://doi.org/10.1038/s41598-018-22587-0\n",
    "- Li, X., Jiang, D., & Liu, F. (2016). Dynamics of amino acid carbon and nitrogen and relationship with grain protein in wheat under elevated CO 2 and soil warming. Environmental and Experimental Botany, 132, 121–129. https://doi.org/10.1016/j.envexpbot.2016.08.013\n",
    "- JIANG, X., TIAN, J., HAO, Z., & ZHANG, W. (2008). Protein Content and Amino Acid Composition in Grains of Wheat-Related Species. Agricultural Sciences in China, 7(3), 272–279. https://doi.org/10.1016/S1671-2927(08)60066-8\n",
    "- González-Thuillier, I., Salt, L., Chope, G., Penson, S., Skeggs, P., Tosi, P., … Haslam, R. P. (2015). Distribution of Lipids in the Grain of Wheat (cv. Hereward) Determined by Lipidomic Analysis of Milling and Pearling Fractions. Journal of Agricultural and Food Chemistry, 63(49), 10705–10716. https://doi.org/10.1021/acs.jafc.5b05289\n",
    "- Trevanion, S. J. (2000). Photosynthetic carbohydrate metabolism in wheat (Triticum aestivum L.) leaves: optimization of methods for determination of fructose 2,6-bisphosphate. Journal of Experimental Botany, 51(347), 1037–1045. https://doi.org/10.1093/jexbot/51.347.1037"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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