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

被引：1140

作者：

Duhrkop, Kai ^{[1
]}

Fleischauer, Markus ^{[1
]}

Ludwig, Marcus ^{[1
]}

Aksenov, Alexander A. ^{[2
,3
]}

Melnik, Alexey V. ^{[2
,3
]}

Meusel, Marvin ^{[1
,4
]}

Dorrestein, Pieter C. ^{[2
,3
]}

Rousu, Juho ^{[5
]}

Bocker, Sebastian ^{[1
]}

机构：

[1] Friedrich Schiller Univ, Chair Bioinformat, Jena, Germany

[2] Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, Collaborat Mass Spectrometry Innovat Ctr, La Jolla, CA 92093 USA

[3] Univ Calif San Diego, Skaggs Sch Pharm & Pharmaceut Sci, La Jolla, CA 92093 USA

[4] Saarland Univ, Helmholtz Ctr Infect Res & Pharmaceut Biotechnol, Helmholtz Inst Pharmaceut Res Saarland, Dept Microbial Nat Prod, Saarbrucken, Germany

[5] Aalto Univ, Dept Comp Sci, Helsinki Inst Informat Technol, Espoo, Finland

来源：

NATURE METHODS | 2019年 / 16卷 / 04期

基金：

芬兰科学院;

关键词：

SPECTROMETRY DATA; IDENTIFICATION; FRAGMENTATION; PREDICTION; DATABASES; PRODUCTS;

D O I：

10.1038/s41592-019-0344-8

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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.

引用

页码：299 / +

页数：8

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