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

Kai Dührkop; Markus Fleischauer; Marcus Ludwig; Alexander A. Aksenov; Alexey V. Melnik; Marvin Meusel; Pieter C. Dorrestein; Juho Rousu; Sebastian Böcker

doi:10.1038/s41592-019-0344-8

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

Kai Dührkop, Markus Fleischauer, Marcus Ludwig, Alexander A. Aksenov, Alexey V. Melnik, Marvin Meusel, Pieter C. Dorrestein, Juho Rousu, Sebastian Böcker^*

^*Corresponding author for this work

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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.

Original language	English
Pages (from-to)	299-302
Number of pages	4
Journal	Nature Methods
Volume	16
Issue number	4
DOIs	https://doi.org/10.1038/s41592-019-0344-8
Publication status	Published - 1 Apr 2019
MoE publication type	A1 Journal article-refereed

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SCI_Duhrkop_Fleischauer_Sirius_4_Turning_tandemAccepted author manuscript, 1.39 MB

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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.",

author = "Kai D{\"u}hrkop and Markus Fleischauer and Marcus Ludwig and Aksenov, {Alexander A.} and Melnik, {Alexey V.} and Marvin Meusel and Dorrestein, {Pieter C.} and Juho Rousu and Sebastian B{\"o}cker",

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doi = "10.1038/s41592-019-0344-8",

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T2 - a rapid tool for turning tandem mass spectra into metabolite structure information

AU - Dührkop, Kai

AU - Fleischauer, Markus

AU - Ludwig, Marcus

AU - Aksenov, Alexander A.

AU - Melnik, Alexey V.

AU - Meusel, Marvin

AU - Dorrestein, Pieter C.

AU - Rousu, Juho

AU - Böcker, Sebastian

PY - 2019/4/1

Y1 - 2019/4/1

N2 - 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.

AB - 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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JO - Nature Methods

JF - Nature Methods

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ER -

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

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