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

• 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
• ISSN: 1548-7091; 1548-7105; 1548-7105
• DOI: 10.1038/s41592-019-0344-8

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.