MS2Query: reliable and scalable MS² mass spectra-based analogue search.

ABSTRACT: Metabolomics-driven discoveries of biological samples remain hampered by the grand challenge of metabolite annotation and identification. Only few metabolites have an annotated spectrum in spectral libraries; hence, searching only for exact library matches generally returns a few hits. An attractive alternative is searching for so-called analogues as a starting point for structural annotations; analogues are library molecules which are not exact matches but display a high chemical similarity. However, current analogue search implementations are not yet very reliable and relatively slow. Here, we present MS2Query, a machine learning-based tool that integrates mass spectral embedding-based chemical similarity predictors (Spec2Vec and MS2Deepscore) as well as detected precursor masses to rank

SUBMITTER: de Jonge NF 

PROVIDER: S-EPMC10060387 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature