SIRIUS 4: a Rapid Tool for Turning Tandem Mass Spectra into Metabolite Structure Information

Overview

Journal Nat Methods

Specialties Biomedical Engineering
Pathology

Date 2019 Mar 20

PMID 30886413

Citations 510

Authors

Kai Duhrkop

Markus Fleischauer

Marcus Ludwig

Alexander A Aksenov

Alexey V Melnik

Marvin Meusel

Pieter C Dorrestein

Juho Rousu

Sebastian Bocker

Affiliations

Soon will be listed here.

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.

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