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

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 iden...

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Published in	Nature methods Vol. 16; no. 4; pp. 299 - 302
Main Authors	Dührkop, Kai, Fleischauer, Markus, Ludwig, Marcus, Aksenov, Alexander A., Melnik, Alexey V., Meusel, Marvin, Dorrestein, Pieter C., Rousu, Juho, Böcker, Sebastian
Format	Journal Article
Language	English
Published	New York Nature Publishing Group US 01.04.2019 Nature Publishing Group
Subjects	631/114/794 631/1647/296 631/45/320 Algorithms Analytical chemistry Backup software Bayes Theorem Bioinformatics Biological Microscopy Biological Techniques Biomarkers Biomedical and Life Sciences Biomedical Engineering/Biotechnology Biotechnology Brief Communication Chemical research Cluster Analysis Computational biology Computational Biology - methods Computational chemistry Computer applications Computer Graphics Databases, Factual Electronic Data Processing Infection Internet Isotopes Life Sciences Likelihood Functions Mass spectra Mass spectrometry Mass spectroscopy Medical research Metabolites Metabolome Metabolomics Metabolomics - methods Metabonomic analysis Methods Molecular Structure Neural Networks, Computer Pharmaceutical biotechnology Pharmacy Programming Languages Proteomics Satellite radio Signal Processing, Computer-Assisted Spectroscopy Structure (Literature) Tandem Mass Spectrometry - methods User-Computer Interface Germany
Online Access	Get full text
ISSN	1548-7091 1548-7105 1548-7105
DOI	10.1038/s41592-019-0344-8

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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. SIRIUS 4 is a fast and highly accurate tool for molecular structure interpretation from mass-spectrometry-based metabolomics data.
AbstractList	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.SIRIUS 4 is a fast and highly accurate tool for molecular structure interpretation from mass-spectrometry-based metabolomics data. 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. 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.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. 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. SIRIUS 4 is a fast and highly accurate tool for molecular structure interpretation from mass-spectrometry-based metabolomics data. Mass spectrometry is a predominant experimental technique in metabolomics and related fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 (( SIRIUS 4 is a fast and highly accurate tool for molecular structure interpretation from mass-spectrometry-based metabolomics data.
Audience	Academic
Author	Ludwig, Marcus Meusel, Marvin Dorrestein, Pieter C. Aksenov, Alexander A. Melnik, Alexey V. Rousu, Juho Dührkop, Kai Fleischauer, Markus Böcker, Sebastian
Author_xml	– sequence: 1 givenname: Kai orcidid: 0000-0002-9056-0540 surname: Dührkop fullname: Dührkop, Kai organization: Chair for Bioinformatics, Friedrich-Schiller University – sequence: 2 givenname: Markus orcidid: 0000-0001-7557-0831 surname: Fleischauer fullname: Fleischauer, Markus organization: Chair for Bioinformatics, Friedrich-Schiller University – sequence: 3 givenname: Marcus orcidid: 0000-0001-9981-2153 surname: Ludwig fullname: Ludwig, Marcus organization: Chair for Bioinformatics, Friedrich-Schiller University – sequence: 4 givenname: Alexander A. orcidid: 0000-0002-9445-2248 surname: Aksenov fullname: Aksenov, Alexander A. organization: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla – sequence: 5 givenname: Alexey V. orcidid: 0000-0002-4645-8880 surname: Melnik fullname: Melnik, Alexey V. organization: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla – sequence: 6 givenname: Marvin surname: Meusel fullname: Meusel, Marvin organization: Chair for Bioinformatics, Friedrich-Schiller University, Department of Microbial Natural Products, Helmholtz Institute for Pharmaceutical Research Saarland, Helmholtz Centre for Infection Research and Pharmaceutical Biotechnology, Saarland University – sequence: 7 givenname: Pieter C. orcidid: 0000-0002-3003-1030 surname: Dorrestein fullname: Dorrestein, Pieter C. organization: Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla – sequence: 8 givenname: Juho orcidid: 0000-0002-0705-4314 surname: Rousu fullname: Rousu, Juho organization: Helsinki Institute for Information Technology, Department of Computer Science, Aalto University – sequence: 9 givenname: Sebastian orcidid: 0000-0002-9304-8091 surname: Böcker fullname: Böcker, Sebastian email: sebastian.boecker@uni-jena.de organization: Chair for Bioinformatics, Friedrich-Schiller University
BackLink	https://www.ncbi.nlm.nih.gov/pubmed/30886413$$D View this record in MEDLINE/PubMed
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Snippet	Mass spectrometry is a predominant experimental technique in metabolomics and related fields, but metabolite structural elucidation remains highly challenging....
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SubjectTerms	631/114/794 631/1647/296 631/45/320 Algorithms Analytical chemistry Backup software Bayes Theorem Bioinformatics Biological Microscopy Biological Techniques Biomarkers Biomedical and Life Sciences Biomedical Engineering/Biotechnology Biotechnology Brief Communication Chemical research Cluster Analysis Computational biology Computational Biology - methods Computational chemistry Computer applications Computer Graphics Databases, Factual Electronic Data Processing Infection Internet Isotopes Life Sciences Likelihood Functions Mass spectra Mass spectrometry Mass spectroscopy Medical research Metabolites Metabolome Metabolomics Metabolomics - methods Metabonomic analysis Methods Molecular Structure Neural Networks, Computer Pharmaceutical biotechnology Pharmacy Programming Languages Proteomics Satellite radio Signal Processing, Computer-Assisted Spectroscopy Structure (Literature) Tandem Mass Spectrometry - methods User-Computer Interface
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Title	SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
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