#40 · Metabolomics

Spectral libraries and origin-aware annotation advance LC-MS metabolomics

The dominant thread is annotation of metabolite features in MS-based metabolomics. MultiMS2 provides a curated spectral library of 43,728 MS/MS spectra from 2,899 compounds, combining CID and EAD at multiple energies and polarities. The Daphnia magna study combines multi-platform MS and NMR data within a 30+ tool Galaxy pipeline, yielding 8,181 annotated metabolites in an ecotoxicological model organism. TidyMass2 extends LC-MS untargeted analysis beyond annotation, adding metabolite origin inference across 11 databases and network-based functional module analysis on metabolic features. What is new is the pairing of database-scale spectral resources with origin-aware and pathway-level interpretation; this pairing is evident in TidyMass2 and in the combined library and workflow resources, not uniformly across all three items.