HERMES: a molecular-formula-oriented method to target the metabolome.
Nat Methods
; 18(11): 1370-1376, 2021 11.
Article
em En
| MEDLINE
| ID: mdl-34725482
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.
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Base de dados:
MEDLINE
Assunto principal:
Plasma
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Poluentes Químicos da Água
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Algoritmos
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Escherichia coli
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Metaboloma
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Metabolômica
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article