Comprehensive and Empirical Evaluation of Machine Learning Algorithms for Small Molecule LC Retention Time Prediction
Author:
Affiliation:
1. VIB-UGent Center for Medical Biotechnology, VIB, Ghent, Belgium
2. Department of Biomolecular Medicine, Ghent University, Ghent, Belgium
Publisher
American Chemical Society (ACS)
Subject
Analytical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.analchem.8b05820
Reference40 articles.
1. High performance liquid chromatography: principles and clinical applications.
2. UPLC–MS retention time prediction: a machine learning approach to metabolite identification in untargeted profiling
3. Retention Time Prediction Improves Identification in Nontargeted Lipidomics Approaches
4. Toward Global Metabolomics Analysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: Improved Metabolite Identification by Retention Time Prediction
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