Author, as appears in the article.: Gine, Roger; CapeHades, Jordi; Badia, Josep M; Vughs, Dennis; Schwaiger-Haber, Michaela; Alexandrov, Theodore; Vinaixa, Maria; Brunner, Andrea M; Patti, Gary J; Yanes, Oscar
Department: Enginyeria Electrònica, Elèctrica i Automàtica
URV's Author/s: Giné Bertomeu, Roger / Vinaixa Crevillent, Maria / Yanes Torrado, Óscar
Keywords: Xcms Water pollutants, chemical Tandem mass spectrometry Platform Plasma Metabolomics Metabolome Mass-spectrometry data Humans Features Escherichia coli Database Chromatography, liquid Annotation Algorithms
Abstract: Comprehensive metabolome analyses are essential for biomedical, environmental, and biotechnological research. However, current MS1- and MS2-based acquisition and data analysis strategies in untargeted metabolomics result in low identification rates of metabolites. Here we present HERMES, a molecular-formula-oriented and peak-detection-free method that uses raw LC/MS1 information to optimize MS2 acquisition. Investigating environmental water, Escherichia coli, and human plasma extracts with HERMES, we achieved an increased biological specificity of MS2 scans, leading to improved mass spectral similarity scoring and identification rates when compared with a state-of-the-art data-dependent acquisition (DDA) approach. Thus, HERMES improves sensitivity, selectivity, and annotation of metabolites. HERMES is available as an R package with a user-friendly graphical interface for data analysis and visualization.HERMES is a molecular-formula-oriented and peak-detection-free method that uses LC/MS1 information to optimize MS2 acquisition for LC/MS-based metabolomic analysis.
Thematic Areas: Molecular biology Interdisciplinar General medicine Engenharias iv Ciências biológicas ii Ciências biológicas i Cell biology Biotechnology Biochemistry Biochemical research methods
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: roger.gine@urv.cat maria.vinaixa@urv.cat oscar.yanes@urv.cat maria.vinaixa@urv.cat
Author identifier: 0000-0001-9804-0171 0000-0003-3695-7157 0000-0001-9804-0171
Record's date: 2024-10-12
Papper version: info:eu-repo/semantics/acceptedVersion
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Nature Methods. 18 (11): 1370-+
APA: Gine, Roger; CapeHades, Jordi; Badia, Josep M; Vughs, Dennis; Schwaiger-Haber, Michaela; Alexandrov, Theodore; Vinaixa, Maria; Brunner, Andrea M; Patt (2021). HERMES: a molecular-formula-oriented method to target the metabolome. Nature Methods, 18(11), 1370-+. DOI: 10.1038/s41592-021-01307-z
Entity: Universitat Rovira i Virgili
Journal publication year: 2021
Publication Type: Journal Publications
Repositori URV