SIRIUS 4: A Rapid Tool For Turning Tandem Mass Spectra ... - PubMed

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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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• Bayesian networks for mass spectrometric metabolite identification via molecular fingerprints. Ludwig M, Dührkop K, Böcker S. Ludwig M, et al. Bioinformatics. 2018 Jul 1;34(13):i333-i340. doi: 10.1093/bioinformatics/bty245. Bioinformatics. 2018. PMID: 29949965 Free PMC article.
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