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

Research output: Contribution to journalArticleScientificpeer-review

Researchers

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

  • Sebastian Böcker

Research units

  • Friedrich Schiller University Jena
  • UC-San-Diego
  • Saarland University

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.

Details

Original languageEnglish
Pages (from-to)299-302
Number of pages4
JournalNature Methods
Volume16
Issue number4
Publication statusPublished - 1 Apr 2019
MoE publication typeA1 Journal article-refereed

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