SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
SIRIUS 4: быстрый инструмент для преобразования тандемных масс-спектров в информацию о структуре метаболитов
2019-03-18
SCID: 54.1/vz3hk4ee
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CSI:FingerIDSIRIUS 4mass-spectrometry-based metabolomicsmetabolite structure identificationtandem mass spectra
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Abstract (AI)
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.
Key Findings
1
SIRIUS 4 achieved identification rates of more than 70% on challenging metabolomics datasets.
2
SIRIUS 4 integrates CSI:FingerID to search molecular structure databases for identification.
3
SIRIUS 4 is a fast computational tool for molecular structure identification from tandem mass spectra.
4
SIRIUS 4 provides highly accurate molecular structure interpretation for mass-spectrometry-based metabolomics data.
Research Object
SIRIUS 4 software for converting tandem mass spectra into metabolite structure information
Research Subject
Fast and accurate molecular structure identification/interpretation from mass-spectrometry-based (tandem MS) metabolomics data, including database searching via integrated CSI:FingerID
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2019-03-18
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