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

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

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

125 Citations (Scopus)
596 Downloads (Pure)

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.

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

Fingerprint Dive into the research topics of 'SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information'. Together they form a unique fingerprint.

Cite this