metabosearch

MetaboSearch is a web-based metabolite-annotation tool for untargeted mass spectrometry metabolomics that performs simultaneous mass-based querying across multiple major metabolite databases—Human Metabolome Database, Madison Metabolomics Consortium Database, METLIN, and LIPID MAPS—and integrates the resulting candidate identifications. To improve consistency and reduce redundancy across sources, candidate records are merged using IUPAC International Chemical Identifier (InChI) keys, and additional chemical identifier fields are enriched by cross-referencing between databases.

The system accepts either a list of observed m/z values or m/z values accompanied by ion/adduct annotations, enabling more constrained searches and higher-quality candidate lists. Demonstrations on datasets acquired in both positive and negative ionization modes show that MetaboSearch increases metabolome coverage relative to single-database searches and provides more complete identifier metadata for downstream verification and reporting.