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.

Keywords

SiriusMetabolomicsMetaboliteComputational biologyIdentification (biology)Mass spectrometryTandem mass spectrometryChemistryBiologyComputer scienceChromatographyBiochemistryBotany

MeSH Terms

AlgorithmsBayes TheoremBiomarkersCluster AnalysisComputational BiologyComputer GraphicsDatabasesFactualElectronic Data ProcessingInternetIsotopesLikelihood FunctionsMetabolomeMetabolomicsMolecular StructureNeural NetworksComputerProgramming LanguagesSignal ProcessingComputer-AssistedTandem Mass SpectrometryUser-Computer Interface

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Publication Info

Year
2019
Type
article
Volume
16
Issue
4
Pages
299-302
Citations
1735
Access
Closed

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Cite This

Kai Dührkop, Markus Fleischauer, Marcus Ludwig et al. (2019). SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information. Nature Methods , 16 (4) , 299-302. https://doi.org/10.1038/s41592-019-0344-8

Identifiers

DOI
10.1038/s41592-019-0344-8
PMID
30886413

Data Quality

Data completeness: 86%