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. 2019 Apr;16(4):299-302.
doi: 10.1038/s41592-019-0344-8. Epub 2019 Mar 18.

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

Kai Dührkop  1 , Markus Fleischauer  1 , Marcus Ludwig  1 , Alexander A Aksenov  2   3 , Alexey V Melnik  2   3 , Marvin Meusel  1   4 , Pieter C Dorrestein  2   3 , Juho Rousu  5 , Sebastian Böcker  6
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SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information

Kai Dührkop et al. Nat Methods. 2019 Apr.

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.

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