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

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

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Bayes Theorem
  • Biomarkers
  • Cluster Analysis
  • Computational Biology / methods
  • Computer Graphics
  • Databases, Factual
  • Electronic Data Processing
  • Internet
  • Isotopes
  • Likelihood Functions
  • Metabolome
  • Metabolomics / methods*
  • Molecular Structure*
  • Neural Networks, Computer
  • Programming Languages
  • Signal Processing, Computer-Assisted*
  • Tandem Mass Spectrometry / methods*
  • User-Computer Interface

Substances

  • Biomarkers
  • Isotopes