Find fragmentation contribution for each bond hose

[lpatiny]

We have an experimental mass spectrum:

[{x:100, y:100}, {x:110, y:10}, ...]

We have a molfile (or smiles):

CCc1ccccc1 (ethylbenzene)

We calculate all possible fragments + monoisotopic mass

'use strict';

const experimental = [
  { x: 106, y: 50 },
  { x: 91, y: 100 },
];

// example with ethylbenzene CCc1ccccc1 : C8H10

const fragmentationResult = [
  { mf: 'C8H10(+)', em: 106 },
  {
    mf: 'C6H5(+)',
    em: 77,
    bondHose: 'ABCD',
  },
  {
    mf: 'C2H5(+)',
    em: 29,
  },
  {
    mf: 'C7H7(+)',
    em: 91,
  },
  {
    mf: 'CH3(+)',
    em: 15,
  },
];

const statistics = {
  bondCode: {
    q1,
    q3,
    median,
  },
};

[RicardoSilvestr]

First version for fragmentation contribution of each bond

const {quantile} = require("simple-statistics");


/** Experimental data & In silico data*/
let FragmentationResult = [
    { mf: 'C8H10(+)', em: 133.4, bondHose: 'LPQR'},
    { mf: 'C6H5(+)', em: 217.1,bondHose: 'ABCD'},
    { mf: 'C2H5(+)', em: 252.5,bondHose: 'CDAG'},
    { mf: 'C7H7(+)', em: 301.5,bondHose: 'LRKF'},
    { mf: 'CH3(+)', em: 350.5,bondHose: 'PSZU' },
  ];

const Exp =[82,1.113586,90.1,23.830735,110.5,1.113586,117.9,3.11804,133.4,10.022272,134,6.681514,134.9,1.55902,163.1,22.271715,165.9,0.445434,171.2,13.140312,180.1,2.004454,202.5,2.227171,217.1,3.563474,218.1,3.11804,223,0.890869,224.7,1.113586,234.4,3.340757,235.3,5.345212,243.6,9.576837,244.4,1.55902,252.5,12.026726,260.3,5.790646,261.5,4.231626,269.3,1.113586,274.7,0.890869,277.4,0.668151,278.2,3.340757,289.9,2.895323,292.4,2.004454,300.7,2.227171,301.5,16.035635,308.1,13.585746,333.5,4.899777,350.5,100];
const MRef = [4.899777]; // Intensity reference of M+ ion

function contribution(FragmentationResult,Exp,MRef){

/** organisation of experimental data*/

let Spec = {
    column1: [],
    column2: []
  }

for (let i=0; i<Exp.length/2; i++){
  Spec.column1.push(Exp[i*2]);
  Spec.column2.push(Exp[i*2+1]);
}

/** Normalisation of intensity in function of M+ ion intensity*/

let Int = {
    column1:[],
    column2:[],
    column3:[]
};
for (let i=0; i<Spec.column2.length; i++){
    Int.column1.push(Spec.column2[i]/MRef);
}

/** Non-normalized contrubtion calculation*/

let Sumint = 0;
for (let i=0;i<Int.column1.length;i++){
    Sumint+=Int.column1[i]
}


for(let i=0; i<Int.column1.length;i++){
    let Intsumi= Sumint-Int.column1[i];

    let Cipre = Int.column1[i]/Intsumi;
    Int.column2.push(Cipre)
}
/** Normalisation of contribution*/

let Maxci = Math.max(...Int.column2)
let Minci = Math.min(...Int.column2)

for(let i=0; i<Int.column1.length;i++){
    let Delta =Maxci-Minci;
    let Contribution = (Int.column2[i]-Minci)/Delta;
    Int.column3.push(Contribution);
}


/** Merge m/z whit contribution*/

let Fragmentcont = {
    column1: [],
    column2: []
  }

  for(let i=0; i<Int.column1.length;i++){
      Fragmentcont.column1.push(Spec.column1[i]);
      Fragmentcont.column2.push(Int.column3[i]);
  }


/** Statistics*/

let Qsindex = ["25th percentile","50th percentile","75th percentile"]
let Qs = quantile(Fragmentcont.column2,[ 0.25, 0.5,0.75])

let ContStats = {Qsindex,Qs};


/**contribution of each bond */

let Bondcont = {
    bondHose: [],
    Cont: []
    }

  for(let i=0; i<FragmentationResult.length;i++){
      let emi = FragmentationResult[i].em;
      for (let s=0; s<Fragmentcont.column1.length; s++){
          if (emi===Fragmentcont.column1[s]){
              Bondcont.bondHose.push(FragmentationResult[i].bondHose);
              Bondcont.Cont.push(Fragmentcont.column2[s])
            }
      }
  }
return {Bondcont, ContStats}
}

let Results=contribution(FragmentationResult,Exp,MRef)

console.log(Results)