mzxml-glucosinolate-analyser

Detection of Ions/Metabolites for Glucosinolates and Phenolics (organism Brassica napus).

Identification and Quantification of Glucosinolates and Phenolics in a Large Panel of Brassica napus Highlight Valuable Genetic Resources for Chemical Ecology and Breeding

Installation

assembly

sbt assembly

run

Detection step

mzXML should contains MS1/MS2 spectrum (Data Independent Acquisition)

java -cp ./assembly/pack.jar fr.inrae.metabolomics.p2m2.MainDetection ./src/test/resources/20181018-037.mzXML ./src/test/resources/20181018-038.mzXML

Clustering

java -cp ./assembly/pack.jar fr.inrae.metabolomics.p2m2.MainClustering 20181018-037_Glucosinolate 20181018-038_Glucosinolate

Chebi Glucosinolate

1. https://www.ebi.ac.uk/chebi/advancedSearchFT.do?searchString=glucosinolate
2. "Download your results" =>ChEBI_Results.tsv

RDF

check model .

Generation of Eligible Ion targeting Glucosinolate with Daughter Ion and Neutral Loss

java -cp ./assembly/pack.jar fr.inrae.metabolomics.p2m2.MainRdfGenerator 20181018-037_Glucosinolate 20181018-038_Glucosinolate