Probabilistic metabolite annotation using retention time prediction and meta-learned projections

Probabilistic metabolite annotation using retention time prediction and meta-learned projections

Abstract Retention time information is used for metabolite annotation in metabolomic experiments. But its usefulness is hindered by the availability of experimental retention time data in metabolomic databases, and by the lack of reproducibility between different chromatographic methods. Accurate pr...

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Bibliographic Details
Main Authors: Constantino A. García, Alberto Gil-de-la-Fuente, Coral Barbas, Abraham Otero
Format: Article
Language:English
Published: BMC 2022-06-01
Series:Journal of Cheminformatics
Subjects:
Metabolomics
Retention time
Machine learning
Bayesian methods
Deep learning
Online Access:https://doi.org/10.1186/s13321-022-00613-8

Internet

https://doi.org/10.1186/s13321-022-00613-8

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