mineMS2: annotation of spectral libraries with exact fragmentation patterns

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 compo...

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Main Authors: Alexis Delabrière, Coline Gianfrotta, Sylvain Dechaumet, Annelaure Damont, Thaïs Hautbergue, Pierrick Roger, Emilien L. Jamin, Olivier Puel, Christophe Junot, François Fenaille, Etienne A. Thévenot
Format: Article
Language:English
Published: BMC 2025-07-01
Series:Journal of Cheminformatics
Subjects:
Computer-aided structure elucidation
Frequent subgraph mining
Graph theory
Mass spectrometry
Metabolomics
Online Access:https://doi.org/10.1186/s13321-025-01051-y
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https://doi.org/10.1186/s13321-025-01051-y

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