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

By Kai Dührkop, Markus Fleischauer, M. Ludwig, A. Aksenov, A. Melnik, Marvin Meusel, Pieter C. Dorrestein, Juho Rousu, Sebastian Böcker. Nature Methods, 2019

1,658 citations recorded by the source corpus.

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. SIRIUS 4 is a fast and highly accurate tool for molecular structure interpretation from mass-spectrometry-based metabolomics data.

Subfields: Molecular Biology, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/4273df522cdf3dbf0f4c5d500bc88b8cbdc35d68

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In Molecular Biology

1. Kai Blin
2. Philippe Schwaller
3. Marnix H. Medema
4. Nadine Ziemert
5. Maria Sorokina
6. Marwin H. S. Segler
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In Spectroscopy

1. Philippe Schwaller
2. Marwin H. S. Segler
3. Andrea Volkamer
4. Nadine Ziemert

Citations in the corpus

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