Articles producció científica> Enginyeria Electrònica, Elèctrica i Automàtica

HERMES: a molecular-formula-oriented method to target the metabolome

  • Datos identificativos

    Identificador: imarina:9231652
    Autores:
    Gine, RogerCapeHades, JordiBadia, Josep MVughs, DennisSchwaiger-Haber, MichaelaAlexandrov, TheodoreVinaixa, MariaBrunner, Andrea MPatti, Gary JYanes, Oscar
    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.
  • Otros:

    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
  • Palabras clave:

    Biochemical Research Methods,Biochemistry,Biotechnology,Cell Biology,Molecular Biology
    Xcms
    Water pollutants, chemical
    Tandem mass spectrometry
    Platform
    Plasma
    Metabolomics
    Metabolome
    Mass-spectrometry data
    Humans
    Features
    Escherichia coli
    Database
    Chromatography, liquid
    Annotation
    Algorithms
    Molecular biology
    Interdisciplinar
    General medicine
    Engenharias iv
    Ciências biológicas ii
    Ciências biológicas i
    Cell biology
    Biotechnology
    Biochemistry
    Biochemical research methods
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