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SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information.
Dührkop, Kai; Fleischauer, Markus; Ludwig, Marcus; Aksenov, Alexander A; Melnik, Alexey V; Meusel, Marvin; Dorrestein, Pieter C; Rousu, Juho; Böcker, Sebastian.
Affiliation
  • Dührkop K; Chair for Bioinformatics, Friedrich-Schiller University, Jena, Germany.
  • Fleischauer M; Chair for Bioinformatics, Friedrich-Schiller University, Jena, Germany.
  • Ludwig M; Chair for Bioinformatics, Friedrich-Schiller University, Jena, Germany.
  • Aksenov AA; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, San Diego, CA, USA.
  • Melnik AV; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, San Diego, CA, USA.
  • Meusel M; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, San Diego, CA, USA.
  • Dorrestein PC; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, La Jolla, San Diego, CA, USA.
  • Rousu J; Chair for Bioinformatics, Friedrich-Schiller University, Jena, Germany.
  • Böcker S; Department of Microbial Natural Products, Helmholtz Institute for Pharmaceutical Research Saarland, Helmholtz Centre for Infection Research and Pharmaceutical Biotechnology, Saarland University, Saarbrücken, Germany.
Nat Methods ; 16(4): 299-302, 2019 04.
Article in En | MEDLINE | ID: mdl-30886413
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 CSIFingerID 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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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Signal Processing, Computer-Assisted / Molecular Structure / Tandem Mass Spectrometry / Metabolomics Type of study: Prognostic_studies Language: En Journal: Nat Methods Journal subject: TECNICAS E PROCEDIMENTOS DE LABORATORIO Year: 2019 Document type: Article Affiliation country: Germany
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Signal Processing, Computer-Assisted / Molecular Structure / Tandem Mass Spectrometry / Metabolomics Type of study: Prognostic_studies Language: En Journal: Nat Methods Journal subject: TECNICAS E PROCEDIMENTOS DE LABORATORIO Year: 2019 Document type: Article Affiliation country: Germany