Workflow4Metabolomics: an international computing infrastructure for Metabolomics

Mélanie Pétéra (1) , Romain Dallet (2, 3, 4, 5) , Christophe Dupérier (1) , Franck Giacomoni (1) , Yann Guitton (6, 7, 8) , Jean-Francois Martin (9) , Pierrick Roger-Mele (10) , Julien Saint-Vanne (6, 7, 8) , Etienne Thévenot (10) , Marie Tremblay-Franco (9) , Gildas Le Corguillé (11, 12, 2, 4, 5)

1 UNH - Unité de Nutrition Humaine
2 CNRS - Centre National de la Recherche Scientifique
3 IFB-CORE - Institut Français de Bioinformatique - UMS CNRS 3601
4 FR2424 - Fédération de recherche de Roscoff
5 SBR - Station biologique de Roscoff = Roscoff Marine Station
6 LABERCA - Laboratoire d'étude des Résidus et Contaminants dans les Aliments
7 LUNAM Université [Nantes Angers Le Mans]
8 ONIRIS - École nationale vétérinaire, agroalimentaire et de l'alimentation Nantes-Atlantique
9 E20 - MetaToul AXIOM
10 LS2D (CEA, LIST) - Laboratoire Sciences des Données et de la Décision (CEA, LIST)
11 ABIMS - ABiMS - Informatique et bioinformatique = Analysis and Bioinformatics for Marine Science
12 UPMC - Université Pierre et Marie Curie - Paris 6

The Workflow4Metabolomics (W4M) project aims to develop full LC/MS, GC/MS, FIA/MS and NMR pipelines using Galaxy framework for data analysis including preprocessing, normalization, quality control, statistical analysis and annotation steps. Our current developments aim to provide a set of interactive visualization tools in order to make ease the results interpretations. The development of Shiny applications will allows interactions from graphical features and dataset filters with graphical outputs like chromatograms, RMN spectra, heatmaps or PCA. In parallel, one of the major issue of the metabolomic approach is the compounds identification. To facilitate this annotation step, tandem mass spectrometry (MS/MS) is able to provide informations about the compounds structure. For that reason, an MS/MS data processing workflow based on msPurity, and two identification tools, metFrag and Sirius-CSI: FingerID, will be available in W4M.

Mots clés: data processing; signal processing; mass spectrometry; metabolomics; bioinformatics; annotations; spectrum analysis; spectrum; classification; machine learning; artificial intelligence

Domaines: Système d'exploitation [cs.OS]; Bio-informatique [q-bio.QM]

Mélanie Pétéra, Romain Dallet, Christophe Dupérier, Franck Giacomoni, Yann Guitton, et al.. Workflow4Metabolomics: an international computing infrastructure for Metabolomics. 2019 Galaxy Community Conference (GCC2019), Jul 2019, Freibourg, Germany. ⟨hal-02264362⟩