SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information.
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- Record sourced from PubMed, PMID 30886413.
- Also identified by DOI 10.1038/s41592-019-0344-8.
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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.
Medical subject headings
- Metabolomics
- Molecular Structure
- Signal Processing, Computer-Assisted
- Tandem Mass Spectrometry