MineMS2: annotation of spectral libraries with exact fragmentation patterns.

ABSTRACT: Identification is a major challenge in metabolomics due to the large structural diversity of metabolites. Tandem mass spectrometry is a reference technology for studying the fragmentation of molecules and characterizing their structure. Recent instruments can fragment large amounts of compounds in a single acquisition. The search for similarities within a collection of MS/MS spectra is a powerful approach to facilitate the identification of new metabolites. We propose an innovative de novo strategy for searching for exact fragmentation patterns within collections of MS/MS spectra. This approach is based on (i) a new representation of spectra as graphs of m/z differences, and (ii) an efficient frequent-subgraph mining algorithm. We demonstrate both on a spectral database from standards and

SUBMITTER: Delabriere A 

PROVIDER: S-EPMC12291297 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature