期刊
NATURE METHODS
卷 16, 期 4, 页码 299-+出版社
NATURE PORTFOLIO
DOI: 10.1038/s41592-019-0344-8
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资金
- Deutsche Forschungsgemeinschaft [BO 1910/20]
- Academy of Finland [310107/MACOME]
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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