diff --git a/README.md b/README.md index 35db1a0..5cf3819 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,4 @@ -# Welcome to ReDU :) +# Welcome to ReDU ## Reanalysis of Data User Interface [ReDU](https://redu.ucsd.edu/) is a community- and data-driven approach to find and reuse public data containing tandem MS data at the repository scale. ReDU is a launchpad for co- or re-analysis of public data via the Global Natural Product Social Molecular Networking Platform [(GNPS)](https://gnps.ucsd.edu/ProteoSAFe/static/gnps-splash.jsp). Our aim is to empower researchers to put their data in the context of public data as well as explore questions using public data at the repository scale. diff --git a/code/Dockerfile b/code/Dockerfile index e1847bd..b88be9f 100644 --- a/code/Dockerfile +++ b/code/Dockerfile @@ -28,5 +28,9 @@ RUN pip3 install seaborn #RUN export DEBIAN_FRONTEND=noninteractive #RUN apt-get install -y r-base r-base-dev +RUN apt-get update -y +RUN apt-get install -y git-core +RUN pip3 install git+https://github.com/mwang87/CCMS_ProteoSAFe_pythonAPI.git + COPY . /app WORKDIR /app diff --git a/code/redu_pca.py b/code/redu_pca.py index d2b8bf5..c11aa1d 100644 --- a/code/redu_pca.py +++ b/code/redu_pca.py @@ -102,15 +102,36 @@ def project_new_data(new_file_occurrence_table, output_file): #reformat the occurance table for the new data being fed in new_data = pd.read_csv(new_file_occurrence_table, sep = "\t") + all_compound_occurances = new_data["Compound_Name"] + all_file_occurances = new_data["full_CCMS_path"] - new_compound_list = new_data["LibraryID"].tolist() - new_data.drop(labels=["LibraryID", "TotalFiles"], axis=1, inplace=True) - just_matrix = new_data.values - - new_sample_list = list(new_data.columns.values) - - new_sparse_occ_matrix = pd.DataFrame(data = just_matrix, index = new_compound_list, columns = new_sample_list) - + #create a new dataframe with only the information needed to reconstruct, redundant but easier to see + compounds_filname_df = pd.DataFrame({"Compound_Name" : all_compound_occurances, "full_CCMS_path" : all_file_occurances}) + + #sorting dataframe by sample in order to help? speed up things + compounds_filname_df.sort_values(by = "Compound_Name", axis = 0, inplace = True) + + #determine the header for the new table + unique_compounds, compound_index = np.unique(compounds_filname_df["Compound_Name"], return_inverse = True) + + #determine the unique samples for the new table + unique_sample, file_index = np.unique(compounds_filname_df["full_CCMS_path"], return_inverse = True) + + all_compounds = list(compounds_filname_df["Compound_Name"]) + all_samples = list(compounds_filname_df["full_CCMS_path"]) + + #create a matrix from the coordinates given + data = [1] * len(compound_index) + + matrix = sps.coo_matrix((data, (compound_index, file_index)), shape = None).todok().toarray() + #handling duplicates within the array + matrix[matrix > 0] = 1 + + #convert it into the correct format for the return + new_sparse_occ_matrix = pd.DataFrame(index = list(unique_compounds), columns = list(unique_sample), data = matrix) + + new_compound_list = list(unique_compounds) + new_sample_list = list(unique_sample) #determine which compounds are common between the original and new datasets find_common_compounds = [item for item in new_compound_list if item in old_compound_list] diff --git a/code/static/img/redulogo.gif b/code/static/img/redulogo.gif index cd4665b..53f7e44 100644 Binary files a/code/static/img/redulogo.gif and b/code/static/img/redulogo.gif differ diff --git a/code/templates/layout.html b/code/templates/layout.html index a0fad05..6272533 100644 --- a/code/templates/layout.html +++ b/code/templates/layout.html @@ -38,6 +38,9 @@
  • File Query - Sample Information
    • +
  • + Download Annotations +
    • diff --git a/code/test/integration_tests.py b/code/test/integration_tests.py deleted file mode 100644 index 6cf7624..0000000 --- a/code/test/integration_tests.py +++ /dev/null @@ -1,114 +0,0 @@ -import os -import sys -import requests -import json - -BASE_URL = "https://redu.ucsd.edu/" -URL_ONE = "displayglobalmultivariate" -URL_TWO = "processcomparemultivariate" -SAMPLE_TASK_ID = "ffa003f6c4d844188f1f751d34c649b0" -URL_THREE = "ReDUValidator" #optional -URL_FIVE = "compoundfilename" -TEST_COMPOUND = "2,5-Dimethoxyphenethylamine" -URL_SIX = "compoundenrichment" -URL_FOUR = "/attributes" -URL_SEVEN = "attribute/MassSpectrometer/attributeterms?filters=%5B%5D" -URL_EIGHT = "dump" - -def test_data_dump(): - query_url = BASE_URL + URL_EIGHT - response = requests.get(query_url) - data = response.content - file_size = sys.getsizeof(data) - - if file_size < 17762000: - sys.exit(1) - else: - sys.exit(0) - -def test_attribute_filtration(): - query_url = BASE_URL + URL_SEVEN - response = requests.get(query_url) - data = json.loads(response.content) - key_value = list(data[0].keys()) - print(key_value) - expected_keys = ["attributename", "attributeterm", "ontologyterm", "countfiles"] - - if (key_value == expected_keys): - sys.exit(0) - else: - sys.exit(1) - - -def test_attribute_terms_display(): - query_url = BASE_URL + URL_FOUR - response = requests.get(query_url) - data = json.loads(response.content) - key_value = list(data[0].keys()) - - expected_keys = ["attribute_name", "attributedisplay", "countterms"] - - if (key_value == expected_keys): - sys.exit(0) - - else: - sys.exit(1) - - -def test_file_enrichment(): - query_url = BASE_URL + URL_FIVE - params = {'compoundname' : TEST_COMPOUND} - response = requests.get(query_url, params = params) - data = json.loads(response.content) - - key_value = next(iter(data[0])) - - if (key_value == 'filepath'): - sys.exit(0) - - else: - sys.exit(1) - -def test_compound_enrichment(): - query_url = BASE_URL + URL_SIX - params = {'compoundname' : TEST_COMPOUND} - response = requests.post(query_url, params ) - data = json.loads(response.content) - key_value = list(data[0].keys()) - - expected_keys = ["attribute_name", "attribute_term", "totalfiles", "compoundfiles", "percentage"] - - if key_value == expected_keys: - sys.exit(0) - else: - sys.exit(1) - -def test_your_pca(): - params = {'task': SAMPLE_TASK_ID} - query_url = BASE_URL + URL_TWO - response = requests.get(query_url, params = params) - data = response.content - file_size = sys.getsizeof(data) - - if (file_size < 28000000): - sys.exit(1) - else: - sys.exit(0) - - -def test_global_pca(): - response = requests.get(BASE_URL + URL_ONE) - data = response.content - file_size = sys.getsizeof(data) - - if (file_size < 27762100): - sys.exit(1) - - else: - sys.exit(0) - -def main(): - test_attribute_filtration() - -if __name__ == "__main__": - main() diff --git a/code/test/test_redu_integration.py b/code/test/test_redu_integration.py new file mode 100644 index 0000000..b3cedd3 --- /dev/null +++ b/code/test/test_redu_integration.py @@ -0,0 +1,117 @@ +import os +import sys +import requests +import json + +BASE_URL = "https://redu.ucsd.edu/" +SAMPLE_TASK_ID = "ffa003f6c4d844188f1f751d34c649b0" +TEST_COMPOUND = "2,5-Dimethoxyphenethylamine" + +def test_pca_library_search(): + query_url = BASE_URL + "processcomparemultivariate?task={}".format("f39c94cb7afe4568950bf61cdb8fee0d") + r = requests.get(query_url) + r.raise_for_status() + + return 0 + +def test_pca_metabolomics_snets(): + query_url = BASE_URL + "processcomparemultivariate?task={}".format("1ad7bc366aef45ce81d2dfcca0a9a5e7") + r = requests.get(query_url) + r.raise_for_status() + + return 0 + +def test_pca_feature_based(): + query_url = BASE_URL + "processcomparemultivariate?task={}".format("bb49a839face44cbb5ec3e6f855e7285") + r = requests.get(query_url) + r.raise_for_status() + + return 0 + + +def test_data_dump(): + query_url = BASE_URL + "dump" + response = requests.get(query_url) + data = response.content + file_size = sys.getsizeof(data) + + if file_size < 17762000: + return 1 + + return 0 + +def test_attribute_filtration(): + query_url = BASE_URL + "attribute/MassSpectrometer/attributeterms?filters=%5B%5D" + response = requests.get(query_url) + data = json.loads(response.content) + key_value = list(data[0].keys()) + expected_keys = ["attributename", "attributeterm", "ontologyterm", "countfiles"] + + if (key_value != expected_keys): + return 1 + + return 0 + + +def test_attribute_terms_display(): + query_url = BASE_URL + "/attributes" + response = requests.get(query_url) + data = json.loads(response.content) + key_value = list(data[0].keys()) + + expected_keys = ["attributename", "attributedisplay", "countterms"] + + if (key_value != expected_keys): + return 1 + + return 0 + +def test_file_enrichment(): + query_url = BASE_URL + "compoundfilename" + params = {'compoundname' : TEST_COMPOUND} + response = requests.get(query_url, params = params) + data = json.loads(response.content) + + key_value = next(iter(data[0])) + + if (key_value != 'filepath'): + return 1 + + return 0 + +def test_compound_enrichment(): + query_url = BASE_URL + "compoundenrichment" + params = {'compoundname' : TEST_COMPOUND} + response = requests.post(query_url, params ) + data = json.loads(response.content) + key_value = list(data[0].keys()) + + expected_keys = ["attribute_name", "attribute_term", "totalfiles", "compoundfiles", "percentage"] + + if key_value != expected_keys: + return 1 + + return 0 + +def test_your_pca(): + params = {'task': SAMPLE_TASK_ID} + query_url = BASE_URL + "processcomparemultivariate" + response = requests.get(query_url, params = params) + data = response.content + file_size = sys.getsizeof(data) + + if (file_size < 28000000): + return 1 + + return 0 + + +def test_global_pca(): + response = requests.get(BASE_URL + "displayglobalmultivariate") + data = response.content + file_size = sys.getsizeof(data) + + if (file_size < 27760000): + return 1 + + return 0 diff --git a/code/views.py b/code/views.py index 72c2a01..d43f945 100644 --- a/code/views.py +++ b/code/views.py @@ -14,6 +14,9 @@ import requests_cache import metadata_validator import config +import pandas as pd + +from ccmsproteosafepythonapi import proteosafe requests_cache.install_cache('demo_cache', allowable_codes=(200, 404, 500)) @@ -693,28 +696,76 @@ def displayglobalmultivariate(): @app.route('/processcomparemultivariate', methods=['GET']) def processcomparemultivariate(): - if not os.path.isfile(config.PATH_TO_GLOBAL_OCCURRENCES): - print("Missing Global Data") - return abort(500) + # if not os.path.isfile(config.PATH_TO_GLOBAL_OCCURRENCES): + # print("Missing Global Data") + # return abort(500) - #Making sure we calculate global datata - if not os.path.isfile(config.PATH_TO_COMPONENT_MATRIX): - print("Retrieving Global Identifications") + # #Making sure we calculate global datata + # if not os.path.isfile(config.PATH_TO_COMPONENT_MATRIX): + # print("Retrieving Global Identifications") - redu_pca.calculate_master_projection(config.PATH_TO_GLOBAL_OCCURRENCES) + # redu_pca.calculate_master_projection(config.PATH_TO_GLOBAL_OCCURRENCES) #Making sure we grab down user query task_id = request.args['task'] new_analysis_filename = os.path.join(app.config['UPLOAD_FOLDER'], task_id) - if not os.path.isfile(new_analysis_filename): - #Making sure we have the local compound name - remote_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task=%s&block=main&file=compound_filename_occurences/" % (task_id) - r = requests.get(remote_url) - with open(new_analysis_filename, 'wb') as f: - f.write(r.content) - - #Actually doing Analysis + if not os.path.isfile(new_analysis_filename): + #TODO: Check the task type, get the URL specific for it, then reformat... + task_information = proteosafe.get_task_information("gnps.ucsd.edu", task_id) + + print(task_information) + + task_type = task_information["workflow"] + + if task_type == "MOLECULAR-LIBRARYSEARCH-V2": + remote_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task={}&block=main&file=DB_result/".format(task_id) + df = pd.read_csv(remote_url, sep="\t") + df = df[["full_CCMS_path", "Compound_Name"]] + df.to_csv(new_analysis_filename, sep="\t", index=False) + #TODO: demangle with params filename + elif task_type == "METABOLOMICS-SNETS-V2": + clusters_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task={}&block=main&file=clusterinfo/".format(task_id) + clusters_df = pd.read_csv(clusters_url, sep="\t") + + identifications_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task={}&block=main&file=result_specnets_DB/".format(task_id) + identifications_df = pd.read_csv(identifications_url, sep="\t") + + inner_df = clusters_df.merge(identifications_df, how="inner", left_on="#ClusterIdx", right_on="#Scan#") + inner_df = inner_df[["#Filename", "Compound_Name"]] + inner_df["full_CCMS_path"] = inner_df["#Filename"] + inner_df = inner_df[["full_CCMS_path", "Compound_Name"]] + + inner_df.to_csv(new_analysis_filename, sep="\t", index=False) + elif task_type == "FEATURE-BASED-MOLECULAR-NETWORKING": + quantification_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task={}&block=main&file=quantification_table_reformatted/".format(task_id) + #quantification_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task={}&block=main&file=quantification_table/".format(task_id) + quantification_df = pd.read_csv(quantification_url, sep=",") + + quantification_records = quantification_df.to_dict(orient="records") + + compound_presence_records = [] + for record in quantification_records: + for key in record: + if "Peak area" in key: + if record[key] > 0: + presence_dict = {} + presence_dict["full_CCMS_path"] = key.replace("Peak area", "") + presence_dict["#ClusterIdx"] = record["row ID"] + + compound_presence_records.append(presence_dict) + + compound_presence_df = pd.DataFrame(compound_presence_records) + + identifications_url = "https://gnps.ucsd.edu/ProteoSAFe/DownloadResultFile?task={}&block=main&file=DB_result/".format(task_id) + identifications_df = pd.read_csv(identifications_url, sep="\t") + + inner_df = compound_presence_df.merge(identifications_df, how="inner", left_on="#ClusterIdx", right_on="#Scan#") + inner_df = inner_df[["full_CCMS_path", "Compound_Name"]] + + inner_df.to_csv(new_analysis_filename, sep="\t", index=False) + + #Actually doing Analysis output_folder = ("./tempuploads") redu_pca.project_new_data(new_analysis_filename, output_folder) diff --git a/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment.R b/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment.R index 7c930ea..9eae555 100644 --- a/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment.R +++ b/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment.R @@ -47,7 +47,7 @@ plot <- ggplot(df_plot,aes(x=as.factor(sample), as.numeric(proportion*100)))+ legend.title=element_text(colour="black", size=6), legend.text=element_text(colour="black", size=6) ) + # labs(x="", y="Annotated in Proportion of Files", title = chemical) - labs(x="", y="Annotated in Human Files (%)") + labs(x="", y="Annotated in Files (%)") print(plot) ggsave(plot, file=paste0("Manuscript/Figures/Source_Material/ReDU_ChemicalEnrichment_",chemical,".pdf"), width = 1, height = 1.15, units = "in", useDingbats=FALSE) diff --git a/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment_Bacteria.R b/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment_Bacteria.R new file mode 100644 index 0000000..86616e5 --- /dev/null +++ b/examples/Fig1d_ChemicalEnrichment/20190805_ReDU_ChemicalEnrichment_Bacteria.R @@ -0,0 +1,52 @@ +library(data.table) +library(dplyr) +library(tidyr) +library(ggplot2) +setwd("~/Research/Projects/ReDU_MS2") + +df <- fread("Manuscript/Data/ReDU_chemical_enrichment_bacteria.txt", sep="\t", header=TRUE) + +df[1:5,1:7] +colnames(df) <- c("Chemical", + "# 1423|Bacillus subtilis (n=89)","1423|Bacillus subtilis (n=89)", + "# 1280|Staphylococcus aureus (n=49)","1280|Staphylococcus aureus (n=49)", + "# 1883|Streptomyces (n=7)","1883|Streptomyces (n=7)" + #"# of G4","Proportion of G4", + #"# of G5","Proportion of G5", + #"# of G6","Proportion of G6", + ) + +df <- df[,c(1,3,5,7)] + +df_gather <- gather(data=df, sample, proportion, 2:length(df)) + +#chemical <- "Surfactin_C14" +chemical <- "Spectral Match to Cholic acid from NIST14" + +df_plot <- subset(df_gather, df_gather$Chemical == chemical) + +plot <- ggplot(df_plot,aes(x=as.factor(sample), as.numeric(proportion*100)))+ + geom_bar(aes(fill=sample), stat="identity", width=0.75)+ + #facet_wrap(~Comparison, ncol=3)+ + scale_fill_manual(values = c("#e41a1c","#377eb8","#fdbf6f"))+ + theme_minimal()+ + theme(panel.grid.major.x=element_blank(), + panel.grid.major.y=element_line(colour="grey90",size=0.5, linetype="dashed"), + panel.grid.minor=element_blank(), + axis.ticks=element_line(colour ="black",size=0.5, linetype="solid"), + axis.text=element_text(colour="black",size=6), + axis.text.x=element_text(colour="black", size=6), + axis.line=element_line(colour="black",size=0.5, linetype="solid"), + axis.title=element_text(colour="black",size=6), + strip.text.x=element_text(colour="black",size=6), + aspect.ratio=2, + title=element_text(colour="black", size=6), + legend.position="none", + legend.title=element_text(colour="black", size=6), + legend.text=element_text(colour="black", size=6) ) + + # labs(x="", y="Annotated in Proportion of Files", title = chemical) + labs(x="", y="Annotated in Files (%)") +print(plot) +ggsave(plot, file=paste0("Manuscript/Figures/Source_Material/ReDU_ChemicalEnrichment_",chemical,".pdf"), + width = 1, height = 1.15, units = "in", useDingbats=FALSE) + diff --git a/examples/Fig1d_ChemicalEnrichment/ReDU_chemical_enrichment_bacteria.txt b/examples/Fig1d_ChemicalEnrichment/ReDU_chemical_enrichment_bacteria.txt new file mode 100644 index 0000000..9303337 --- /dev/null +++ b/examples/Fig1d_ChemicalEnrichment/ReDU_chemical_enrichment_bacteria.txt @@ -0,0 +1,481 @@ +Chemical G1_Number G1_Proportion G2_Number G2_Proportion G3_Number G3_Proportion +(-)-Riboflavin 2 0.02 0 0.00 0 0.00 +"(1R,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid" 0 0.00 1 0.02 0 0.00 +"(2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid" 3 0.03 0 0.00 0 0.00 +"(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol" 3 0.03 0 0.00 0 0.00 +"(2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol" 0 0.00 3 0.06 0 0.00 +"(3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid" 76 0.85 0 0.00 0 0.00 +"(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid" 54 0.60 0 0.00 0 0.00 +"(E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid" 1 0.01 0 0.00 0 0.00 +0358_Sulfamethazine 16 0.17 0 0.00 0 0.00 +"1,2,3,4-tetrahydroharmane-3-carboxylic acid" 0 0.00 2 0.04 0 0.00 +"1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one" 1 0.01 0 0.00 0 0.00 +"2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one" 2 0.02 2 0.04 3 0.42 +"2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol" 0 0.00 0 0.00 1 0.14 +"2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione" 1 0.01 0 0.00 0 0.00 +2-hydroxy-3-(2-hydroxyacetoxy)propyl palmitate 24 0.26 0 0.00 0 0.00 +2-hydroxycinnamic acid 0 0.00 1 0.02 0 0.00 +"2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one" 0 0.00 1 0.02 0 0.00 +"3,7-Epoxycaryophyllan-6-One" 0 0.00 0 0.00 1 0.14 +3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one 1 0.01 0 0.00 0 0.00 +3-Epilupeol 1 0.01 0 0.00 0 0.00 +"4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid" 1 0.01 0 0.00 0 0.00 +"5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one" 6 0.06 0 0.00 0 0.00 +5-HYDROXY-L-TRYPTOPHAN 0 0.00 27 0.55 0 0.00 +"5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one" 32 0.35 0 0.00 5 0.71 +"6-(furan-3-yl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0,?.0,.0?,.0?,]henicos-19-ene-8,14,21-trione" 0 0.00 0 0.00 1 0.14 +"7,8-dimethylalloxazine (lumichrome)" 0 0.00 1 0.02 0 0.00 +7-Hydroxy-4'-methoxyflavone - 50eV 0 0.00 0 0.00 1 0.14 +"7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one" 0 0.00 1 0.02 0 0.00 +"8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one" 0 0.00 1 0.02 0 0.00 +"9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid" 5 0.05 0 0.00 0 0.00 +ALIZARIN 0 0.00 2 0.04 0 0.00 +Arginine 0 0.00 13 0.26 0 0.00 +Avobenzone (Parsol 1789) 1 0.01 0 0.00 0 0.00 +BALSALAZIDE 2 0.02 0 0.00 0 0.00 +BIOTIN 2 0.02 13 0.26 0 0.00 +Bamylocin_A_55902_dereplictor_pv_3.81406e-16 16 0.17 0 0.00 0 0.00 +Benzalkonium chloride (C12) 12 0.13 0 0.00 0 0.00 +Beta-Caryophyllene Alcohol 0 0.00 1 0.02 0 0.00 +Biotin 1 0.01 0 0.00 0 0.00 +Bis(2-ethylhexyl) phthalate 0 0.00 0 0.00 1 0.14 +CAPSAICIN 2 0.02 0 0.00 0 0.00 +Cer(d18:0/0:0); [M+H]+ C18H40N1O2 23 0.25 0 0.00 0 0.00 +Cer(d18:0/16:0(2OH)); [M+H]+ C34H70N1O4 0 0.00 0 0.00 2 0.28 +Cer(d18:0/16:0); [M+H]+ C34H70N1O3 82 0.92 0 0.00 2 0.28 +Cer(d18:0/18:0); [M+H]+ C36H74N1O3 39 0.43 0 0.00 0 0.00 +Cholic Acid 0 0.00 0 0.00 4 0.57 +Cholic acid 0 0.00 0 0.00 4 0.57 +Citrulline 0 0.00 1 0.02 0 0.00 +ClonidineHCl [homodimer] 0 0.00 1 0.02 0 0.00 +CocamidopropylBetaine 10 0.11 0 0.00 0 0.00 +Contaminant vial septum ThermoFisher C5000-44B 4 0.04 0 0.00 0 0.00 +Cyclo(Pro-Phe) 0 0.00 1 0.02 0 0.00 +D-PANTOTHENIC ACID 0 0.00 2 0.04 0 0.00 +D-Tryptophan 7 0.07 0 0.00 0 0.00 +DEET (Diethyltoluamide) 0 0.00 0 0.00 2 0.28 +DG(14:0/16:0/0:0); [M+NH4]+ C33H68N1O5 4 0.04 0 0.00 0 0.00 +DG(15:0/16:0/0:0); [M+NH4]+ C34H70N1O5 20 0.22 0 0.00 0 0.00 +Dextrorphan-d3 1 0.01 0 0.00 0 0.00 +Diallyl Trisulfide 0 0.00 2 0.04 0 0.00 +Diglycosyl diacylglycerol C31 8 0.08 0 0.00 0 0.00 +Diglycosyl diacylglycerol C32 3 0.03 0 0.00 0 0.00 +Divaricatinic acid 1 0.01 0 0.00 0 0.00 +Epi-Tumanoic acid D 0 0.00 5 0.10 0 0.00 +Eplerenone 2 0.02 0 0.00 0 0.00 +Esperin_25136_dereplictor_pv_2.4944e-30 69 0.77 0 0.00 0 0.00 +FERULATE 1 0.01 0 0.00 0 0.00 +FOLIC ACID 0 0.00 15 0.30 0 0.00 +Fenoxycarb 0 0.00 1 0.02 0 0.00 +GLYCOCHENODEOXYCHOLIC ACID 0 0.00 0 0.00 2 0.28 +Glutamic acid 0 0.00 4 0.08 0 0.00 +Glycocholic acid 0 0.00 0 0.00 2 0.28 +HMDB:HMDB00032-51 7-Dehydrocholesterol 0 0.00 0 0.00 1 0.14 +HMDB:HMDB00033-54 Carnosine 1 0.01 0 0.00 0 0.00 +HMDB:HMDB00671-924 Indolelactic acid 1 0.01 0 0.00 0 0.00 +HMDB:HMDB00748-1065 L-3-Phenyllactic acid 1 0.01 0 0.00 0 0.00 +HMDB:HMDB01830-1684 Progesterone 1 0.01 0 0.00 0 0.00 +HMDB:HMDB01868-1753 5-Methoxysalicylic acid 0 0.00 0 0.00 1 0.14 +HMDB:HMDB02434-2107 Hydroquinone 0 0.00 1 0.02 0 0.00 +HYDROQUINONE 0 0.00 6 0.12 0 0.00 +"Haematommic Acid, Ethyl Ester" 0 0.00 3 0.06 0 0.00 +Indigo Carmine 1 0.01 0 0.00 0 0.00 +Indole-3-carboxylic acid_120169 0 0.00 0 0.00 1 0.14 +L-PHENYLALANINE 0 0.00 46 0.93 0 0.00 +L-VALINE 0 0.00 2 0.04 0 0.00 +LEVODOPA 4 0.04 0 0.00 0 0.00 +Laxaphycin_D_47962_dereplictor_pv_2.7753e-14 0 0.00 48 0.97 0 0.00 +Leupeptin analogue LVR (or VLR) 1 0.01 0 0.00 0 0.00 +Lichenysin-G1a_44118_dereplictor_pv_1.16768e-21 1 0.01 0 0.00 0 0.00 +Lichenysin-G9a_44293_dereplictor_pv_1.35381e-27 45 0.50 0 0.00 0 0.00 +Lichenysin_A_38808_dereplictor_pv_8.81201e-29 73 0.82 0 0.00 1 0.14 +Linezolid 1 0.01 0 0.00 0 0.00 +Lipopeptide_NO_56362_dereplictor_pv_1.44974e-28 51 0.57 0 0.00 0 0.00 +Lysine 0 0.00 25 0.51 0 0.00 +MLS000028388-01!PHYSOSTIGMINE SALICYLATE 0 0.00 0 0.00 1 0.14 +MLS000028461-01!URSODEOXYCHOLIC ACID 1 0.01 0 0.00 1 0.14 +MLS000069638-01!ADENOSINE5536-17-4 0 0.00 0 0.00 1 0.14 +"MLS001148623-01!9H-PYRIDO[3,4-B]INDOLE" 0 0.00 0 0.00 1 0.14 +"MLS001333179-01!N,N-Diethyl-3-methylbenzamide134-62-3" 0 0.00 0 0.00 1 0.14 +MLS002153196-01!N6-CYCLOPENTYLADENOSINE 6 0.06 0 0.00 0 0.00 +MLS002153377-01!1-PIPERIDINYLETHYL-1H-INDOLE-3-CARBOXYLATE HYDROCHLORIDE135938-17-9 7 0.07 0 0.00 0 0.00 +MLS002153959-01!Napelline5008-52-6 7 0.07 0 0.00 0 0.00 +MLS002415761-01! 1 0.01 0 0.00 0 0.00 +MLS002695918-01!70356-09-1 0 0.00 0 0.00 1 0.14 +MMV020512 8 0.08 0 0.00 0 0.00 +"Maribasin B (NCGC00385300-01!3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(10-methylundecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide)" 26 0.29 0 0.00 0 0.00 +Massbank: Cholesterol 2 0.02 0 0.00 0 0.00 +Massbank:BML00367 Eserine 0 0.00 0 0.00 1 0.14 +Massbank:BML01191 L-Tryptophan 4 0.04 0 0.00 0 0.00 +Massbank:CE000230 Tyrosine 0 0.00 1 0.02 0 0.00 +Massbank:CE000660 Glutamate 0 0.00 1 0.02 0 0.00 +Massbank:CE000661 Glutamate 0 0.00 13 0.26 0 0.00 +"Massbank:EA018109 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide|4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide" 3 0.03 0 0.00 0 0.00 +"Massbank:EA018110 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide|4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide" 3 0.03 0 0.00 0 0.00 +Massbank:EA027609 Ciprofloxacin|1-cyclopropyl-6-fluoro-4-keto-7-piperazin-4-ium-1-yl-quinoline-3-carboxylate 6 0.06 0 0.00 0 0.00 +"Massbank:EA282812 Methadone|6-(dimethylamino)-4,4-diphenyl-3-heptanone" 0 0.00 0 0.00 1 0.14 +Massbank:EA294011 Fenoxycarb| N-[2-(4-phenoxyphenoxy)ethyl]carbamic acid ethyl ester 0 0.00 2 0.04 0 0.00 +Massbank:KNA00095 L-Arginine|(S)-2-Amino-5-guanidinovaleric acid|L-(+)-Arginine 0 0.00 5 0.10 0 0.00 +Massbank:KNA00414 L-Arginine|(S)-2-Amino-5-guanidinovaleric acid|L-(+)-Arginine 0 0.00 19 0.38 0 0.00 +Massbank:KO002085 N-Acetylglutamate|N-Acetyl-L-glutamate|N-Acetyl-L-glutamic acid 0 0.00 1 0.02 0 0.00 +Massbank:KO002220 N-Acetylhistidine|N-Acetyl-L-histidine 0 0.00 1 0.02 0 0.00 +Massbank:KO002624 Cyprodinil 0 0.00 0 0.00 1 0.14 +Massbank:KO002829 Eserine|Physostigmine 0 0.00 0 0.00 1 0.14 +Massbank:KO002924 D-Gln|D-2-Aminoglutaramic acid|D-Glutamine 0 0.00 2 0.04 0 0.00 +Massbank:KO002950 L-Glu|L-Glutamate|L-Glutaminic acid|L-Glutamic acid 0 0.00 2 0.04 0 0.00 +Massbank:KO002980 Glu-Glu 0 0.00 22 0.44 0 0.00 +Massbank:KO002981 Glu-Glu 0 0.00 2 0.04 0 0.00 +Massbank:KO004073 Trp|Tryptophan|L-Tryptophan|(S)-alpha-Amino-beta-(3-indolyl)-propionic acid 0 0.00 2 0.04 0 0.00 +Massbank:KO008908 Cyprodinil 1 0.01 0 0.00 0 0.00 +Massbank:KO009090 Bestatin|Ubenimex 0 0.00 0 0.00 1 0.14 +Massbank:MT000016 gamma-Glutamylleucine 0 0.00 9 0.18 0 0.00 +Massbank:MT000040 Glycodeoxycholic acid|glycodeoxycholate 0 0.00 0 0.00 2 0.28 +Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid 0 0.00 11 0.22 0 0.00 +Massbank:PB000446 Cystine|2-amino-3-(2-amino-3-hydroxy-3-oxopropyl)disulfanylpropanoic acid 0 0.00 1 0.02 0 0.00 +"Massbank:PB003761 Norharmane|9H-pyrido[3,4-b]indole" 0 0.00 0 0.00 1 0.14 +Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid 0 0.00 12 0.24 0 0.00 +Massbank:PB006084 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid 1 0.01 0 0.00 0 0.00 +Massbank:PR100395 N-Acetyl-DL-aspartic acid|Ac-Asp|NAA|N-Acetyl-aspartate|N-Acetylaspartate|2-acetamidobutanedioic acid 0 0.00 2 0.04 0 0.00 +Massbank:PR101045 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid 0 0.00 0 0.00 1 0.14 +Massbank:UF415902 2-Hyroxybiphenyl|2-phenylphenol 0 0.00 2 0.04 0 0.00 +"MassbankEU:ET080503 LID_180.1018_12.9|Acetamide, N-(2,6-dimethylphenyl)-2-hydroxy-|N-(2,6-dimethylphenyl)-2-hydroxyacetamide" 1 0.01 0 0.00 0 0.00 +MassbankEU:ET120401 NVE_280.1909_11.8 0 0.00 1 0.02 0 0.00 +MassbankEU:ET131203 OCP_211.0633_14.3|4-(2-chlorophenyl)piperazin-2-one 0 0.00 0 0.00 1 0.14 +"MassbankEU:SM836003 Indoline|Indoline|2,3-dihydro-1H-indole" 0 0.00 1 0.02 0 0.00 +"MassbankEU:SM850301 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide" 8 0.08 0 0.00 0 0.00 +"MassbankEU:UA002801 2-Naphthalenamine, N-phenyl-|N-phenylnaphthalen-2-amine" 1 0.01 0 0.00 0 0.00 +Methionine 0 0.00 4 0.08 0 0.00 +MoNA:1022931 Deoxyepinephrine 1 0.01 0 0.00 0 0.00 +MoNA:1453 MLS000069640-01!SULFAMETER M+H 1 0.01 0 0.00 0 0.00 +MoNA:2476170 Rifathyroin 0 0.00 1 0.02 0 0.00 +MoNA:2740979 N-Phenyl-1-naphthylamine 1 0.01 0 0.00 0 0.00 +"MoNA:2907684 DL-beta-(3,4-Dihydroxyphenyl)alanine" 3 0.03 0 0.00 0 0.00 +MoNA:2919099 Cepteic acid 1 0.01 0 0.00 0 0.00 +MoNA:2920599 Liquiritin 2 0.02 0 0.00 0 0.00 +MoNA:645585 Elimite (TN) 0 0.00 0 0.00 1 0.14 +"MoNA:676719 4,6-dinitro-o-cresol" 1 0.01 0 0.00 0 0.00 +MoNA:727194 Nafcillin (INN) 0 0.00 5 0.10 0 0.00 +MoNA:729 Sulfamethazine (Trisulfapyrimidines) 10 0.11 0 0.00 0 0.00 +MoNA:928135 EQ 1 0.01 0 0.00 0 0.00 +MoNA:936698 DBP 0 0.00 0 0.00 1 0.14 +N-ACETYL-D-TRYPTOPHAN 0 0.00 8 0.16 0 0.00 +N-ACETYL-DL-METHIONINE 0 0.00 1 0.02 0 0.00 +N-AMIDINO-L-ASPARTATE 0 0.00 1 0.02 0 0.00 +N-L-Leucyl-L-leucine 0 0.00 13 0.26 0 0.00 +N-acetyltyramine 0 0.00 0 0.00 1 0.14 +NCGC00093889-13_C15H21N3O2_Antilirium 0 0.00 0 0.00 1 0.14 +"NCGC00160316-01!6,7-didehydro-26,28didemethyl-16,28-secosolanidan-3,16-diol" 1 0.01 0 0.00 0 0.00 +"NCGC00169187-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one" 1 0.01 0 0.00 0 0.00 +"NCGC00169428-02!3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" 13 0.14 11 0.22 0 0.00 +"NCGC00169940-02!3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" 20 0.22 0 0.00 2 0.28 +"NCGC00170012-03!5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one" 43 0.48 0 0.00 5 0.71 +"NCGC00179861-02_C15H26O2_1,8-Azulenediol, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethyl)-, (1R,3aR,8S,8aS)-" 0 0.00 0 0.00 1 0.14 +NCGC00180099-02!methyl 2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoate 0 0.00 0 0.00 3 0.42 +"NCGC00180384-03_C22H32O6_(1S,2R,4aR,8aR)-1-Acetoxy-7-isopropylidene-1,4a-dimethyl-6-oxodecahydro-2-naphthalenyl 2,3-dimethyl-2-oxiranecarboxylate" 29 0.32 2 0.04 4 0.57 +"NCGC00180705-02!(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one" 3 0.03 0 0.00 0 0.00 +"NCGC00180747-02!5-[(1S,2R,4aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid" 1 0.01 0 0.00 0 0.00 +"NCGC00186665-03!2,3-dihydroxypropyl hexadecanoate" 79 0.88 0 0.00 1 0.14 +"NCGC00347704-02_C24H32O7_2H-Oxireno[1,10a]phenanthro[3,2-b]furan-10(11bH)-one, 5,7-bis(acetyloxy)-3,3a,4,5,6,7,7a,7b,8,8a-decahydro-4,4,7a,11-tetramethyl-, (1aS,3aR,5S,7S,7aR,7bS,8aR,11bR)-" 67 0.75 10 0.20 4 0.57 +"NCGC00347859-02!2,3-dihydroxypropyl 13-methyltetradecanoate" 3 0.03 0 0.00 0 0.00 +NCGC00380115-01_C15H14O5_2-Hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylbenzoic acid 7 0.07 0 0.00 0 0.00 +"NCGC00380343-01!3-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-5-hydroxy-7-methoxychromen-4-one" 0 0.00 0 0.00 3 0.42 +"NCGC00380422-01!4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole" 0 0.00 0 0.00 2 0.28 +"NCGC00380633-02_C14H16N2O2_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(phenylmethyl)-" 2 0.02 0 0.00 0 0.00 +"NCGC00380778-01_C9H14N2O3_(3S,8aS)-3-[(1R)-1-Hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" 0 0.00 2 0.04 0 0.00 +"NCGC00381060-01_C24H32O7_Benzoic acid, 4-hydroxy-, (1aS,2aR,3S,5R,6S,7aR)-3-(acetyloxy)decahydro-5-hydroxy-2a,7a-dimethyl-5-(1-methylethyl)azuleno[5,6-b]oxiren-6-yl ester" 2 0.02 0 0.00 2 0.28 +"NCGC00381178-01!3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid" 0 0.00 0 0.00 2 0.28 +"NCGC00381359-01_C14H18N2O3_Phenylalanine, prolyl-" 68 0.76 0 0.00 5 0.71 +"NCGC00381364-01!3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione" 3 0.03 0 0.00 0 0.00 +"NCGC00384639-01_C14H16N2O3_Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-[(4-hydroxyphenyl)methyl]-" 0 0.00 6 0.12 3 0.42 +"NCGC00384854-01_C23H34O4_Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5alpha)-" 0 0.00 0 0.00 1 0.14 +"NCGC00385097-01_C20H22O9_beta-D-Glucopyranoside, 4-hydroxy-2-(hydroxymethyl)phenyl, 6-benzoate" 3 0.03 0 0.00 0 0.00 +"NCGC00385123-01_C22H30O6_7b,9-Dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate" 42 0.47 11 0.22 5 0.71 +"NCGC00385199-01!2-[3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-5,7-dihydroxychromen-4-one" 45 0.50 0 0.00 1 0.14 +"NCGC00385660-01!(10R)-2,8-dihydroxy-1-methoxy-6-methyl-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one" 1 0.01 0 0.00 0 0.00 +"NCGC00385669-01!(E)-3-(acetyloxymethyl)-5-(2-formyl-4-hydroxy-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid" 2 0.02 1 0.02 3 0.42 +"NCGC00385811-01!6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole" 29 0.32 1 0.02 3 0.42 +NCGC00385962-01_C16H24O3_ 89 1.00 46 0.93 0 0.00 +NIACIN 0 0.00 1 0.02 0 0.00 +Nalbuphine 3 0.03 0 0.00 0 0.00 +Nelarabine (Arranon) 0 0.00 0 0.00 1 0.14 +PC(0:0/16:0); [M+H]+ C24H51N1O7P1 0 0.00 0 0.00 1 0.14 +PC(20:3/0:0); [M+H]+ C28H53N1O7P1 0 0.00 0 0.00 1 0.14 +PE(15:0/15:0); [M+H]+ C35H71N1O8P1 39 0.43 0 0.00 0 0.00 +PE(16:0/0:0); [M+H]+ C21H45N1O7P1 9 0.10 0 0.00 2 0.28 +PE(16:0/0:0); [M-H]- C21H43N1O7P1 1 0.01 0 0.00 0 0.00 +PE(16:0/16:0); [M+H]+ C37H75N1O8P1 4 0.04 0 0.00 0 0.00 +PE(18:0/0:0); [M+H]+ C23H49N1O7P1 12 0.13 0 0.00 0 0.00 +PE(18:0/0:0); [M-H]- C23H47N1O7P1 4 0.04 0 0.00 0 0.00 +PE(18:1/0:0); [M+H]+ C23H47N1O7P1 0 0.00 0 0.00 1 0.14 +PE(18:1/0:0); [M-H]- C23H45N1O7P1 1 0.01 0 0.00 0 0.00 +PE(20:0/0:0); [M-H]- C25H51N1O7P1 6 0.06 0 0.00 0 0.00 +PE(20:1/0:0); [M-H]- C25H49N1O7P1 2 0.02 0 0.00 0 0.00 +PIPERINE 0 0.00 1 0.02 0 0.00 +PS(18:0/0:0); [M+H]+ C24H49N1O9P1 0 0.00 0 0.00 1 0.14 +PUTRESCINE DIHYDROCHLORIDE 0 0.00 2 0.04 0 0.00 +Parfumine 1 0.01 0 0.00 0 0.00 +Pelletierine Hydrochloride 0 0.00 1 0.02 0 0.00 +Pentadecanoyl Ethanolamide 0 0.00 0 0.00 1 0.14 +Pesticide3_Fenoxycarb_C17H19NO4_[2-(4-Phenoxyphenoxy)ethyl]carbamic acid ethyl ester 0 0.00 1 0.02 0 0.00 +Phenylalanine 0 0.00 7 0.14 0 0.00 +Physcion 1 0.01 0 0.00 0 0.00 +"Phytol; (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol" 0 0.00 8 0.16 0 0.00 +Polysaccharide Hexose x1 0 0.00 17 0.34 0 0.00 +Prolylyphenylalanine 13 0.14 0 0.00 0 0.00 +Pumilacidin_F_31271_dereplictor_pv_1.40196e-35 5 0.05 0 0.00 0 0.00 +Purpurogallin 1 0.01 0 0.00 0 0.00 +RIBOFLAVIN 3 0.03 0 0.00 0 0.00 +ReSpect:PM014402 Cyclo(Ala-Ile) 0 0.00 6 0.12 0 0.00 +ReSpect:PM014403 Cyclo(Ala-Leu) 0 0.00 3 0.06 0 0.00 +ReSpect:PM014407 Cyclo(Phe-Leu) 2 0.02 0 0.00 0 0.00 +ReSpect:PM014410 Cyclo(Val-Tyr) 0 0.00 39 0.79 0 0.00 +ReSpect:PM014412 Cyclo(Pro-Leu) 0 0.00 3 0.06 0 0.00 +ReSpect:PM014413 Cyclo(Pro-Phe) 1 0.01 48 0.97 0 0.00 +ReSpect:PM017301 gamma-L-Glutamyl-L-leucine 0 0.00 40 0.81 0 0.00 +ReSpect:PM017302 gamma-L-Glutamyl-L-valine 0 0.00 8 0.16 0 0.00 +ReSpect:PM018186 p-Coumaroylagmatine 0 0.00 0 0.00 1 0.14 +ReSpect:PS005302 L-Methionine|L-Met|L-2-Amino-4-methylmercaptobutyric Acid|L-a-Amino-g-methylthiobutyric acid|L-Lobamine|(S)-2-Amino-4-(methylmercapto)butyric acid 0 0.00 3 0.06 0 0.00 +ReSpect:PS005504 L-Tryptophane|L-Trp|L-alpha-Amino-3-indolepropionic Acid|3-beta-Indolylalanine|(S)-2-Amino-3-(3-indolyl)propionic acid 1 0.01 0 0.00 0 0.00 +ReSpect:PS005602 L-Tyrosine|L-Tyr|(-)-alpha-Amino-p-hydroxyhydrocinnamic acid|4-Hydroxyphenylalanine|L-2-Amino-3-p-hydroxyphenylpropanoic acid|(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid 0 0.00 1 0.02 0 0.00 +"ReSpect:PS012504 Harmaline hydrochloride dihydrate|Dihydroharmine|Harmidine|1-Methyl-7-methoxy-3,4-dihydro-beta-carboline hydrochloride|Harmalol methyl ether hydrochloride" 1 0.01 0 0.00 0 0.00 +ReSpect:PS065602 L(+)-Arginine|Arg|2-Amino-5-guanidinovaleric Acid|(S)-2-Amino-5-guanidinopentanoic Acid|Argamine|Argivene|Detoxargin|Levargin 0 0.00 4 0.08 0 0.00 +ReSpect:PS099702 N-Acetyl-DL-aspartic acid|Ac-Asp|NAA|N-Acetyl-aspartate|N-Acetylaspartate|2-acetamidobutanedioic acid 0 0.00 2 0.04 0 0.00 +ReSpect:PT109970 N-Acetyl-DL-aspartic acid|Ac-Asp|NAA|N-Acetyl-aspartate|N-Acetylaspartate|2-acetamidobutanedioic acid|(2S)-2-acetamidobutanedioic acid 0 0.00 2 0.04 0 0.00 +ReSpect:PT110460 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid|(2S)-2-acetamidopentanedioic acid 0 0.00 1 0.02 0 0.00 +Rhizonic acid 17 0.19 0 0.00 0 0.00 +Riboflavin 1 0.01 0 0.00 0 0.00 +SINAPIC ACID 0 0.00 1 0.02 0 0.00 +Sarmentoside B 89 1.00 0 0.00 2 0.28 +Sorbitane Monopalmitate - Polysorbate 40 in-source fragment 31 0.34 0 0.00 0 0.00 +Sorbitane Monostearate - Polysorbate 60 in-source fragment 35 0.39 0 0.00 0 0.00 +Sotalol 2 0.02 0 0.00 0 0.00 +Spectral Match to (-)-Riboflavin from NIST14 42 0.47 0 0.00 0 0.00 +Spectral Match to .alpha.-L-Asp-L-Phe from NIST14 0 0.00 29 0.59 0 0.00 +Spectral Match to .beta.-D-Allose from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to .beta.-Estradiol 3-benzoate from NIST14 15 0.16 0 0.00 0 0.00 +"Spectral Match to 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-rac-glycerol) from NIST14" 40 0.44 0 0.00 0 0.00 +Spectral Match to 1-Hexadecanoyl-sn-glycerol from NIST14 69 0.77 0 0.00 0 0.00 +Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 25 0.28 0 0.00 0 0.00 +Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 1 0.01 0 0.00 0 0.00 +Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 1 0.01 0 0.00 0 0.00 +Spectral Match to 12-Ketodeoxycholic acid from NIST14 0 0.00 0 0.00 1 0.14 +"Spectral Match to 13,14-Dihydro-15-ketoprostaglandin J2 from NIST14" 1 0.01 0 0.00 0 0.00 +"Spectral Match to 13-Docosenamide, (Z)- from NIST14" 84 0.94 0 0.00 3 0.42 +Spectral Match to 2-Hydroxychalcone from NIST14 2 0.02 0 0.00 0 0.00 +"Spectral Match to 3-Hexyne-2,5-diol, 2,5-dimethyl- from NIST14" 2 0.02 0 0.00 0 0.00 +"Spectral Match to 4'-Hydroxy-2,3',5,5'-tetramethoxychalcone from NIST14" 1 0.01 0 0.00 0 0.00 +Spectral Match to 7-Methylguanosine from NIST14 0 0.00 0 0.00 3 0.42 +Spectral Match to 9(S)-HpOTrE from NIST14 1 0.01 0 0.00 0 0.00 +"Spectral Match to 9-Octadecenamide, (Z)- from NIST14" 0 0.00 44 0.89 0 0.00 +Spectral Match to Abrine from NIST14 0 0.00 2 0.04 0 0.00 +"Spectral Match to Adenosine 2',3'-cyclic monophosphate from NIST14" 0 0.00 1 0.02 0 0.00 +Spectral Match to Adenylyl(3'-5')cytidine from NIST14 0 0.00 5 0.10 0 0.00 +Spectral Match to Ala-Pro-Lys from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Arg-Ile from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Asn-Ile from NIST14 0 0.00 10 0.20 0 0.00 +Spectral Match to Asn-Phe from NIST14 0 0.00 12 0.24 0 0.00 +Spectral Match to Asp-Leu from NIST14 0 0.00 46 0.93 0 0.00 +Spectral Match to Avobenzone from NIST14 1 0.01 0 0.00 0 0.00 +"Spectral Match to Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- from NIST14" 3 0.03 0 0.00 0 0.00 +Spectral Match to Biotin from NIST14 1 0.01 0 0.00 0 0.00 +"Spectral Match to Cholest-5-ene-3.beta.,4.beta.-diol from NIST14" 0 0.00 0 0.00 2 0.28 +"Spectral Match to Cholesta-5,8(9)-dien-3.beta.-ol from NIST14" 0 0.00 0 0.00 1 0.14 +Spectral Match to Cholic acid from NIST14 0 0.00 0 0.00 6 0.85 +Spectral Match to DL-Arginine from NIST14 0 0.00 21 0.42 0 0.00 +Spectral Match to DL-Indole-3-lactic acid from NIST14 1 0.01 4 0.08 0 0.00 +Spectral Match to DL-Phenylalanine from NIST14 0 0.00 46 0.93 0 0.00 +Spectral Match to Dibutyl phthalate from NIST14 2 0.02 0 0.00 2 0.28 +Spectral Match to Diisooctyl phthalate from NIST14 1 0.01 0 0.00 2 0.28 +Spectral Match to Dimethyldioctadecylammonium cation from NIST14 0 0.00 0 0.00 3 0.42 +Spectral Match to Dioctyl phthalate from NIST14 3 0.03 0 0.00 6 0.85 +Spectral Match to Doxazosin from NIST14 2 0.02 0 0.00 0 0.00 +Spectral Match to Enterolactone from NIST14 1 0.01 0 0.00 0 0.00 +Spectral Match to Gln-Leu-Lys from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Glu Phe from METLIN 0 0.00 11 0.22 0 0.00 +Spectral Match to Glu-Phe from NIST14 0 0.00 2 0.04 0 0.00 +Spectral Match to Glu-Pro from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Glu-Val from NIST14 0 0.00 45 0.91 0 0.00 +Spectral Match to Gly-Ile from NIST14 0 0.00 8 0.16 0 0.00 +Spectral Match to Gly-Leu from NIST14 0 0.00 38 0.77 0 0.00 +Spectral Match to Gly-Phe from NIST14 0 0.00 3 0.06 0 0.00 +Spectral Match to Gly-Tyr from NIST14 0 0.00 13 0.26 0 0.00 +Spectral Match to Gly-Val from NIST14 0 0.00 22 0.44 0 0.00 +Spectral Match to Glycan Le-X Trisaccharide from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Glycerol 1-myristate from NIST14 1 0.01 0 0.00 0 0.00 +Spectral Match to Glycerol 1-stearate from NIST14 27 0.30 0 0.00 0 0.00 +Spectral Match to Glycoursodeoxycholic acid from NIST14 1 0.01 0 0.00 1 0.14 +Spectral Match to His-Ile from NIST14 0 0.00 28 0.57 0 0.00 +Spectral Match to His-Pro from NIST14 0 0.00 48 0.97 0 0.00 +Spectral Match to Ile-Arg from NIST14 0 0.00 10 0.20 0 0.00 +Spectral Match to Ile-Asn from NIST14 0 0.00 23 0.46 0 0.00 +Spectral Match to Ile-Glu from NIST14 0 0.00 13 0.26 0 0.00 +Spectral Match to Ile-Glu-Lys from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Ile-Gly-Ile from NIST14 0 0.00 45 0.91 0 0.00 +Spectral Match to Ile-Ile from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Ile-Ile-Lys from NIST14 0 0.00 25 0.51 0 0.00 +Spectral Match to Ile-Leu from NIST14 0 0.00 38 0.77 0 0.00 +Spectral Match to Ile-Leu-Lys from NIST14 0 0.00 3 0.06 0 0.00 +Spectral Match to Ile-Lys from NIST14 0 0.00 37 0.75 0 0.00 +Spectral Match to Ile-Met from NIST14 0 0.00 42 0.85 0 0.00 +Spectral Match to Ile-Pro from NIST14 0 0.00 21 0.42 0 0.00 +Spectral Match to Ile-Pro-Ile from NIST14 0 0.00 31 0.63 0 0.00 +Spectral Match to Ile-Pro-Lys from NIST14 0 0.00 19 0.38 0 0.00 +Spectral Match to Ile-Ser from NIST14 0 0.00 2 0.04 0 0.00 +Spectral Match to Ile-Thr from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Ile-Trp from NIST14 0 0.00 5 0.10 0 0.00 +Spectral Match to Ile-Tyr from NIST14 0 0.00 13 0.26 0 0.00 +Spectral Match to Ile-Val-Lys from NIST14 0 0.00 7 0.14 0 0.00 +Spectral Match to Inosine from NIST14 0 0.00 26 0.53 4 0.57 +"Spectral Match to Inosine, 2'-deoxy- from NIST14" 1 0.01 0 0.00 0 0.00 +Spectral Match to Isoproterenol from NIST14 1 0.01 0 0.00 0 0.00 +Spectral Match to L-Alanyl-L-norleucine from NIST14 0 0.00 11 0.22 0 0.00 +Spectral Match to L-Arginine from NIST14 0 0.00 37 0.75 0 0.00 +Spectral Match to L-Glutamic acid from NIST14 0 0.00 25 0.51 0 0.00 +Spectral Match to L-Kynurenine from NIST14 0 0.00 19 0.38 0 0.00 +Spectral Match to L-Leucine from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to L-Methionine from NIST14 0 0.00 40 0.81 0 0.00 +"Spectral Match to L-Methionine, N-acetyl- from NIST14" 0 0.00 4 0.08 0 0.00 +"Spectral Match to L-Phenylalanine, N-acetyl- from NIST14" 2 0.02 48 0.97 0 0.00 +Spectral Match to L-Saccharopine from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to L-Tryptophan from NIST14 5 0.05 38 0.77 0 0.00 +Spectral Match to L-Tryptophanamide from NIST14 0 0.00 7 0.14 0 0.00 +Spectral Match to L-Tyrosine from NIST14 3 0.03 40 0.81 0 0.00 +Spectral Match to Leu-Gln-Lys from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Leu-Glu from NIST14 0 0.00 2 0.04 0 0.00 +Spectral Match to Leu-Glu-Lys from NIST14 0 0.00 8 0.16 0 0.00 +Spectral Match to Leu-Gly from NIST14 0 0.00 2 0.04 0 0.00 +Spectral Match to Leu-Gly-Leu from NIST14 0 0.00 20 0.40 0 0.00 +Spectral Match to Leu-His from NIST14 0 0.00 42 0.85 0 0.00 +Spectral Match to Leu-Ile from NIST14 0 0.00 17 0.34 0 0.00 +Spectral Match to Leu-Leu from NIST14 0 0.00 36 0.73 0 0.00 +Spectral Match to Leu-Met from NIST14 0 0.00 11 0.22 0 0.00 +Spectral Match to Leu-Phe from NIST14 0 0.00 38 0.77 0 0.00 +Spectral Match to Leu-Pro from NIST14 0 0.00 33 0.67 0 0.00 +Spectral Match to Leu-Pro-Lys from NIST14 0 0.00 12 0.24 0 0.00 +Spectral Match to Leu-Trp from NIST14 0 0.00 2 0.04 0 0.00 +Spectral Match to Leu-Val from NIST14 0 0.00 47 0.95 0 0.00 +Spectral Match to Leu-Val-Lys from NIST14 0 0.00 24 0.48 0 0.00 +Spectral Match to Lys-Ile from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Lys-Leu from NIST14 0 0.00 32 0.65 0 0.00 +Spectral Match to Lys-Pro from NIST14 0 0.00 36 0.73 0 0.00 +Spectral Match to Met-Val from NIST14 0 0.00 3 0.06 0 0.00 +Spectral Match to N-(4-Aminobenzoyl)-L-glutamic acid from NIST14 0 0.00 5 0.10 0 0.00 +Spectral Match to N-.alpha.-Acetyl-L-arginine from NIST14 0 0.00 3 0.06 0 0.00 +Spectral Match to N-Lauroyl-D-erythro-sphinganine from NIST14 1 0.01 0 0.00 0 0.00 +Spectral Match to N.alpha.-Acetyl-L-lysine from NIST14 0 0.00 2 0.04 0 0.00 +Spectral Match to Nalbuphine from NIST14 40 0.44 0 0.00 0 0.00 +Spectral Match to Pantothenic acid from NIST14 0 0.00 18 0.36 0 0.00 +Spectral Match to Phe-Ala from NIST14 48 0.53 0 0.00 0 0.00 +Spectral Match to Phe-Gln from NIST14 0 0.00 9 0.18 0 0.00 +Spectral Match to Phe-Glu from NIST14 0 0.00 28 0.57 0 0.00 +Spectral Match to Phe-Ile from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Phe-Leu from NIST14 1 0.01 12 0.24 0 0.00 +Spectral Match to Phe-Met from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Phe-Phe from NIST14 1 0.01 1 0.02 0 0.00 +Spectral Match to Phe-Pro from NIST14 0 0.00 29 0.59 0 0.00 +Spectral Match to Phe-Pro-Lys from NIST14 0 0.00 35 0.71 0 0.00 +Spectral Match to Phe-Val from NIST14 0 0.00 6 0.12 0 0.00 +"Spectral Match to Phenol, 4-(2-aminoethyl)- from NIST14" 0 0.00 2 0.04 0 0.00 +Spectral Match to Pro-Ala from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Pro-Ile from NIST14 0 0.00 45 0.91 0 0.00 +Spectral Match to Pro-Leu from NIST14 0 0.00 20 0.40 0 0.00 +Spectral Match to Pro-Phe from NIST14 0 0.00 12 0.24 0 0.00 +Spectral Match to Pro-Pro-Lys from NIST14 0 0.00 48 0.97 0 0.00 +Spectral Match to Pro-Val from NIST14 0 0.00 18 0.36 0 0.00 +Spectral Match to PyroGlu-Ile from NIST14 0 0.00 47 0.95 0 0.00 +Spectral Match to PyroGlu-Ile-Arg from NIST14 0 0.00 6 0.12 0 0.00 +Spectral Match to PyroGlu-Ile-Lys from NIST14 0 0.00 48 0.97 0 0.00 +Spectral Match to PyroGlu-Met from NIST14 0 0.00 39 0.79 0 0.00 +Spectral Match to PyroGlu-Phe from NIST14 6 0.06 29 0.59 0 0.00 +Spectral Match to PyroGlu-Pro from NIST14 0 0.00 37 0.75 0 0.00 +Spectral Match to PyroGlu-Pro-Lys from NIST14 0 0.00 47 0.95 0 0.00 +Spectral Match to PyroGlu-Tyr from NIST14 1 0.01 42 0.85 0 0.00 +Spectral Match to PyroGlu-Val from NIST14 0 0.00 48 0.97 0 0.00 +Spectral Match to Ser-Ile from NIST14 0 0.00 11 0.22 0 0.00 +Spectral Match to Ser-Leu from NIST14 0 0.00 46 0.93 0 0.00 +Spectral Match to Ser-Phe from NIST14 0 0.00 34 0.69 0 0.00 +Spectral Match to Ser-Val from NIST14 0 0.00 31 0.63 0 0.00 +Spectral Match to Sulfamethazine from NIST14 88 0.98 0 0.00 0 0.00 +Spectral Match to Sulfisomidin from NIST14 76 0.85 0 0.00 0 0.00 +Spectral Match to Thr-Ile from NIST14 0 0.00 10 0.20 0 0.00 +Spectral Match to Thr-Leu from NIST14 0 0.00 46 0.93 0 0.00 +Spectral Match to Thr-Phe from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Thr-Pro from NIST14 0 0.00 20 0.40 0 0.00 +Spectral Match to Triphenylphosphine oxide from NIST14 7 0.07 0 0.00 0 0.00 +Spectral Match to Tris(2-butoxyethyl) phosphate from NIST14 1 0.01 49 1.00 0 0.00 +Spectral Match to Tropic acid from NIST14 0 0.00 17 0.34 0 0.00 +Spectral Match to Trp-Glu from NIST14 0 0.00 8 0.16 0 0.00 +Spectral Match to Trp-Met from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Trp-Phe from NIST14 7 0.07 0 0.00 0 0.00 +Spectral Match to Tyr-Ile from NIST14 0 0.00 1 0.02 0 0.00 +Spectral Match to Tyr-Leu from NIST14 0 0.00 5 0.10 0 0.00 +Spectral Match to Tyr-Pro from NIST14 0 0.00 47 0.95 0 0.00 +Spectral Match to Tyr-Val from NIST14 0 0.00 14 0.28 0 0.00 +Spectral Match to Val-Arg from NIST14 0 0.00 4 0.08 0 0.00 +Spectral Match to Val-Gly-Val from NIST14 0 0.00 16 0.32 0 0.00 +Spectral Match to Val-Ile from NIST14 0 0.00 26 0.53 0 0.00 +Spectral Match to Val-Leu from NIST14 0 0.00 32 0.65 0 0.00 +Spectral Match to Val-Met from NIST14 0 0.00 27 0.55 0 0.00 +Spectral Match to Val-Phe from NIST14 0 0.00 29 0.59 0 0.00 +Spectral Match to Val-Pro from NIST14 0 0.00 19 0.38 0 0.00 +Spectral Match to Val-Trp from NIST14 0 0.00 8 0.16 0 0.00 +Spectral Match to Val-Val from NIST14 0 0.00 37 0.75 0 0.00 +Spectral Match to Xanthosine from NIST14 0 0.00 1 0.02 0 0.00 +"Spectral Match to cis-4,10,13,16-Docosatetraenoic acid from NIST14" 0 0.00 1 0.02 0 0.00 +Spectral Match to p-Hydroxyphenyllactic acid from NIST14 1 0.01 0 0.00 0 0.00 +Staurosporine 0 0.00 0 0.00 1 0.14 +Stearoyl Ethanolamide 0 0.00 0 0.00 2 0.28 +Surfactin 19 0.21 0 0.00 0 0.00 +Surfactin C 0 0.00 0 0.00 1 0.14 +Surfactin C13 2 0.02 0 0.00 0 0.00 +Surfactin C14 51 0.57 0 0.00 0 0.00 +Surfactin C15 62 0.69 0 0.00 0 0.00 +Surfactin-D_40519_dereplictor_pv_9.12507e-42 64 0.71 0 0.00 0 0.00 +Surfactin_C14 89 1.00 0 0.00 0 0.00 +TC2 1 0.01 0 0.00 0 0.00 +TG(8:0/10:0/10:0); [M+NH4]+ C31H62N1O6 3 0.03 0 0.00 0 0.00 +TRYPTOPHAN 0 0.00 48 0.97 0 0.00 +Taurocholic Acid Sulfate 0 0.00 1 0.02 0 0.00 +Theanine 1 0.01 0 0.00 0 0.00 +Threonine 0 0.00 5 0.10 0 0.00 +Tryptophan 0 0.00 5 0.10 0 0.00 +"[(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate" 0 0.00 2 0.04 0 0.00 +"[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9S,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate" 3 0.03 0 0.00 0 0.00 +"[2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate" 0 0.00 0 0.00 1 0.14 +[Ile2_4_7]Surfactin_43293_dereplictor_pv_2.3158e-16 38 0.42 0 0.00 0 0.00 +[Leu7]-Surfactin_C13ai_dimethyl_ester_45031_dereplictor_pv_1.52898e-24 4 0.04 0 0.00 0 0.00 +[Leu7]-Surfactin_C14i_monomethyl_ester_45019_dereplictor_pv_9.54813e-25 53 0.59 0 0.00 0 0.00 +[Val7]-Surfactin_C14i_dimethyl_ester_45034_dereplictor_pv_4.20666e-26 22 0.24 0 0.00 0 0.00 +arginine 0 0.00 25 0.51 0 0.00 +asperuloside 2 0.02 0 0.00 0 0.00 +cordycepin 0 0.00 2 0.04 0 0.00 +cyclo(D-Trp-L-Pro) 16 0.17 4 0.08 6 0.85 +cyclo(L-Leu-L-Pro) 0 0.00 48 0.97 0 0.00 +cyclo(L-Phe-D-Pro) 0 0.00 13 0.26 0 0.00 +cyclo(L-Phe-L-4-Hyp) 1 0.01 0 0.00 5 0.71 +cyclo(L-Trp-L-Pro) 29 0.32 8 0.16 2 0.28 +cyclo(L-Tyr-L-Pro) 0 0.00 0 0.00 1 0.14 +cyclo(L-Val-L-Pro) 0 0.00 48 0.97 0 0.00 +cyclo(Phe-Leu) 3 0.03 0 0.00 3 0.42 +cyclo-(Asn-Leu) 0 0.00 1 0.02 0 0.00 +cyclo-(L-Leu-L-Pro) 0 0.00 1 0.02 0 0.00 +cyclo-(Val-Phe) 1 0.01 1 0.02 0 0.00 +dehydrocostus lactone 2 0.02 0 0.00 0 0.00 +dihydroferulic acid 4 0.04 0 0.00 0 0.00 +eudesmin 8 0.08 0 0.00 0 0.00 +geniposidic acid 2 0.02 0 0.00 5 0.71 +glutamate 0 0.00 1 0.02 0 0.00 +halobacillin_08708_dereplictor_pv_2.36662e-33 50 0.56 0 0.00 0 0.00 +isoferulic acid 3 0.03 0 0.00 0 0.00 +lenticin 0 0.00 41 0.83 0 0.00 +maesopsin 1 0.01 0 0.00 0 0.00 +maltol 0 0.00 1 0.02 0 0.00 +"methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate" 1 0.01 0 0.00 0 0.00 +"methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate" 1 0.01 0 0.00 0 0.00 +phenylethylamide_239 15 0.16 0 0.00 0 0.00 +pumilacidin_B_14340_dereplictor_pv_4.27622e-20 2 0.02 0 0.00 0 0.00 +pumilacidin_E_14342_dereplictor_pv_1.13518e-25 14 0.15 0 0.00 0 0.00 +purine riboside 1 0 0.00 0 0.00 2 0.28 +salicin 0 0.00 1 0.02 0 0.00 +terpestacin 1 0.01 0 0.00 0 0.00 +val-leu-pro-val-pro 0 0.00 48 0.97 0 0.00 diff --git a/examples/MS2_library_information/20190805_ReDU_LibraryInformation.R b/examples/MS2_library_information/20190805_ReDU_LibraryInformation.R new file mode 100644 index 0000000..5317ee9 --- /dev/null +++ b/examples/MS2_library_information/20190805_ReDU_LibraryInformation.R @@ -0,0 +1,18 @@ +library(data.table) +library(dplyr) +library(ggplot2) +setwd("~/Research/Projects/ReDU_MS2") + +df <- fread("Manuscript/Data/ReDU_all_identifications.tsv", sep="\t", header=TRUE) + +library_GNPS <- df %>% group_by(Organism,Compound_Name) %>% summarise(Unique = n_distinct(full_CCMS_path)) +library_GNPS[1:10,1:3] + +library_GNPSinfo <- library_GNPS %>% group_by(Organism) %>% summarise(total_hits = sum(Unique)) +colnames(library_GNPSinfo)[1] <- "library_name" + +library_size <- fread("Manuscript/Data/GNPS_library_annotation_info/LIVING-DATA-SEARCH-ba6a5b6a-production_library_sizes-main.tsv", sep="\t", header=TRUE) + +library_GNPSinfo_final <- library_GNPSinfo %>% left_join(library_size, by="library_name") %>% mutate(proportion = total_hits/number_spectra) + +write.csv(library_GNPSinfo_final, "Manuscript/Figures/Source_Material/ReDUSummary_libraryinfo.csv", row.names=FALSE) \ No newline at end of file diff --git a/examples/MS2_library_information/LIVING-DATA-SEARCH-ba6a5b6a-production_library_sizes-main.tsv b/examples/MS2_library_information/LIVING-DATA-SEARCH-ba6a5b6a-production_library_sizes-main.tsv new file mode 100644 index 0000000..5ce4a95 --- /dev/null +++ b/examples/MS2_library_information/LIVING-DATA-SEARCH-ba6a5b6a-production_library_sizes-main.tsv @@ -0,0 +1,33 @@ +library_name number_spectra +GNPS-COLLECTIONS-MISC 46 +MMV_NEGATIVE 47 +GNPS-COLLECTIONS-PESTICIDES-NEGATIVE 76 +LDB_POSITIVE 83 +MMV_POSITIVE 110 +GNPS-FAULKNERLEGACY 127 +GNPS-PRESTWICKPHYTOCHEM 143 +MIADB 172 +BILELIB19 177 +GNPS-NIH-CLINICALCOLLECTION2 195 +LDB_NEGATIVE 226 +GNPS-NIH-CLINICALCOLLECTION1 377 +DEREPLICATOR_IDENTIFIED_LIBRARY 379 +CASMI 568 +GNPS-EMBL-MCF 585 +GNPS-COLLECTIONS-PESTICIDES-POSITIVE 653 +GNPS-SELLECKCHEM-FDA-PART2 656 +SUMNER 904 +GNPS-NIH-NATURALPRODUCTSLIBRARY 1267 +GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE 1460 +MASSBANKEU 1492 +GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE 1863 +HMDB 2235 +GNPS-SELLECKCHEM-FDA-PART1 2388 +GNPS-LIBRARY 4697 +GNPS-NIST14-MATCHES 5763 +GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 5796 +RESPECT 7112 +MASSBANK 11999 +PNNL-LIPIDS-NEGATIVE 16142 +PNNL-LIPIDS-POSITIVE 30582 +MONA 49241 diff --git a/examples/MS2_library_information/ReDUSummary_libraryinfo.csv b/examples/MS2_library_information/ReDUSummary_libraryinfo.csv new file mode 100644 index 0000000..e792559 --- /dev/null +++ b/examples/MS2_library_information/ReDUSummary_libraryinfo.csv @@ -0,0 +1,32 @@ +"library_name","total_hits","number_spectra","proportion" +"BILELIB19",25392,177,143.457627118644 +"CASMI",9164,568,16.1338028169014 +"DEREPLICATOR_IDENTIFIED_LIBRARY",4840,379,12.7704485488127 +"GNPS-COLLECTIONS-MISC",5757,46,125.152173913043 +"GNPS-COLLECTIONS-PESTICIDES-NEGATIVE",9,76,0.118421052631579 +"GNPS-COLLECTIONS-PESTICIDES-POSITIVE",2707,653,4.14548238897397 +"GNPS-EMBL-MCF",31082,585,53.1316239316239 +"GNPS-FAULKNERLEGACY",1322,127,10.4094488188976 +"GNPS-LIBRARY",150457,4697,32.0325739833937 +"GNPS-NIH-CLINICALCOLLECTION1",3512,377,9.31564986737401 +"GNPS-NIH-CLINICALCOLLECTION2",671,195,3.44102564102564 +"GNPS-NIH-NATURALPRODUCTSLIBRARY",4474,1267,3.53117600631413 +"GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE",1667,1863,0.894793344068706 +"GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE",194438,5796,33.5469289164941 +"GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE",4625,1460,3.16780821917808 +"GNPS-NIST14-MATCHES",944273,5763,163.85094568801 +"GNPS-PRESTWICKPHYTOCHEM",689,143,4.81818181818182 +"GNPS-SELLECKCHEM-FDA-PART1",12760,2388,5.34338358458962 +"GNPS-SELLECKCHEM-FDA-PART2",5050,656,7.69817073170732 +"HMDB",16827,2235,7.52885906040268 +"LDB_NEGATIVE",2632,226,11.646017699115 +"LDB_POSITIVE",745,83,8.97590361445783 +"MASSBANK",110935,11999,9.24535377948162 +"MASSBANKEU",9239,1492,6.19235924932976 +"MIADB",571,172,3.31976744186047 +"MMV_POSITIVE",585,110,5.31818181818182 +"MONA",278184,49241,5.64943847606669 +"PNNL-LIPIDS-NEGATIVE",3126,16142,0.193656300334531 +"PNNL-LIPIDS-POSITIVE",298000,30582,9.74429402916748 +"RESPECT",33684,7112,4.73622047244094 +"SUMNER",2742,904,3.03318584070796 diff --git a/examples/MS2_library_information/params.xml b/examples/MS2_library_information/params.xml new file mode 100644 index 0000000..2c9baa6 --- /dev/null +++ b/examples/MS2_library_information/params.xml @@ -0,0 +1,18 @@ + + +NO +NO +NO +NO +YES +NO +NO +NO +Test Library Creation [9] +miw023@ucsd.edu +ba6a5b6a1c0946b3a641c67ad59fb2df +mwang87 +1E14A8E2-5075-0001-3D8A-6940F0501B9D +LIVING-DATA-SEARCH +1.2.5 +