Workflow4Metabolomics: an international computing infrastructure for Metabolomics

Thursday 4th July - Talks I & Trainings Proteomics & Metabolomics. Moderator: P. Jagtap Thursday 4th July - Talks I & Trainings Proteomics & Metabolomics. Moderator: P. JagtapThursday 4th July - Talks I & TrainingsProteomics & Metabolomics. Moderator: P. JagtapThe Workflow4Metabolomics (W4M) project aims to develop full LC/MS, GC/MS, FIA/MS and NMR pipelines using Galaxy framework for dataanalysis 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