SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information.
Nat Methods
; 16(4): 299-302, 2019 04.
Article
in En
| MEDLINE
| ID: mdl-30886413
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 CSIFingerID for searching in molecular structure databases. Using SIRIUS 4, we achieved identification rates of more than 70% on challenging metabolomics datasets.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Signal Processing, Computer-Assisted
/
Molecular Structure
/
Tandem Mass Spectrometry
/
Metabolomics
Type of study:
Prognostic_studies
Language:
En
Journal:
Nat Methods
Journal subject:
TECNICAS E PROCEDIMENTOS DE LABORATORIO
Year:
2019
Document type:
Article
Affiliation country:
Germany