Autor según el artículo: Gine, Roger; CapeHades, Jordi; Badia, Josep M; Vughs, Dennis; Schwaiger-Haber, Michaela; Alexandrov, Theodore; Vinaixa, Maria; Brunner, Andrea M; Patti, Gary J; Yanes, Oscar
Departamento: Enginyeria Electrònica, Elèctrica i Automàtica
Autor/es de la URV: Giné Bertomeu, Roger / Vinaixa Crevillent, Maria / Yanes Torrado, Óscar
Palabras clave: Xcms Water pollutants, chemical Tandem mass spectrometry Platform Plasma Metabolomics Metabolome Mass-spectrometry data Humans Features Escherichia coli Database Chromatography, liquid Annotation Algorithms
Resumen: 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.
Áreas temáticas: Molecular biology Interdisciplinar General medicine Engenharias iv Ciências biológicas ii Ciências biológicas i Cell biology Biotechnology Biochemistry Biochemical research methods
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: roger.gine@urv.cat maria.vinaixa@urv.cat oscar.yanes@urv.cat maria.vinaixa@urv.cat
Identificador del autor: 0000-0001-9804-0171 0000-0003-3695-7157 0000-0001-9804-0171
Fecha de alta del registro: 2024-10-12
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: https://www.nature.com/articles/s41592-021-01307-z
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Nature Methods. 18 (11): 1370-+
Referencia de l'ítem segons les normes 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
DOI del artículo: 10.1038/s41592-021-01307-z
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2021
Tipo de publicación: Journal Publications