Date and time: Thursday 23rd November 2017, 4:00 PM – 5:00 PM GMT
In this webinar, Dr. Steffen Neumann (Leibniz Institute of Plant Biochemistry), will introduce the MetFrag system and then focus on using it in Galaxy as part of the PhenoMeNal infrastructure. The MetFrag workflow goes a first step to annotate molecules from compound (metabolite) databases to MS/MS (tandem mass spectrometry) spectra. This annotation is based on the mapping of in silico generated fragments to the experimental spectra and scoring of these mappings based on different criteria. The workflow consists of different steps that include the pre-processing of the data using the R packages XCMS, MSnbase and CAMERA to read the data from a given mzML file and to detect and annotate features. Given this annotation MetFrag parameter sets are generated that are passed to the MetFrag Batch tool performing the actual processing that includes the annotation of molecular structures to the data.