| Literature DB >> 30886413 |
Kai Dührkop1, Markus Fleischauer1, Marcus Ludwig1, Alexander A Aksenov2,3, Alexey V Melnik2,3, Marvin Meusel1,4, Pieter C Dorrestein2,3, Juho Rousu5, Sebastian Böcker6.
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.Mesh：
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Year: 2019 PMID： 30886413 DOI： 10.1038/s41592-019-0344-8
Source DB: PubMed Journal: Nat Methods ISSN： 1548-7091 Impact factor: 28.547