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SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

Nature Methods · 2019 · Vol. 16(4) · pp. 299–302

Kai Dührkop(Friedrich Schiller University Jena)Markus Fleischauer(Friedrich Schiller University Jena)Marcus Ludwig(Friedrich Schiller University Jena)Alexander A. Aksenov(University of Montana)Alexey V. Melnik(University of Montana)Marvin Meusel(Helmholtz Centre for Infection Research)Pieter C. Dorrestein(University of Montana)Juho Rousu(Helsinki Institute for Information Technology)Sebastian Böcker✉(Friedrich Schiller University Jena)

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Abstract

Mass spectrometry is a predominant experimental technique in metabolomics and related fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 (https://bio.informatik.uni-jena.de/sirius/), which provides a fast computational approach for molecular structure identification. SIRIUS 4 integrates CSI:FingerID for searching in molecular structure databases. Using SIRIUS 4, we achieved identification rates of more than 70% on challenging metabolomics datasets.

Metabolomics and Mass Spectrometry Studies Advanced Proteomics Techniques and Applications Analytical Chemistry and ChromatographySiriusMetabolomicsMetaboliteComputational biologyIdentification (biology)Mass spectrometryTandem mass spectrometryChemistryBiologyComputer science

MeSH terms

AlgorithmsElectronic Data ProcessingBayes TheoremComputer GraphicsIsotopesProgramming LanguagesSignal Processing, Computer-AssistedUser-Computer InterfaceMolecular StructureBiomarkersCluster AnalysisLikelihood FunctionsDatabases, FactualNeural Networks, ComputerComputational Biology

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