ParticipantID: Dunn and Birmingham
Category: Category1 and category 2
Authors:Members of Dunn and Viant groups at University of Birmingham, UK
Affiliations:University of Birmingham, UK
Automatic pipeline:No
Spectral libraries:No

Abstract

The group automatically applied workflow 2 of PUTMEDID-LCMS to
calculate one or multiple molecular formula that matched the accurate
mass of the neutral metabolite. The group then automatically or
manually searched MMD, KEGG and ChemSpider in this order to define
potential metabolite structures, which were manually filtered in
relation to isotopes present or absent and 12C/13C ratios for
instruments where an accurate ratio can be calculated. The structures
were applied in MetFrag to calculate matches between in-silico
fragmentation and experimental data; these data were manually assessed
to remove biologically unreasonable metabolites.

We processed only the LC-MS challenges as follows:
1,2,3,4,5,6,10,13,14,15,17. The challenge data were converted to
molecular formula(s), searched against MMD, KEGG and Chemspider and
comparison of experimental and in-silico fragmentation data were
compared in MetFrag v0.9.