Predicting reversed-phase liquid chromatographic retention times of pesticides by deep neural networks

Julien Parinet (1)

1 LSAl - Laboratoire de sécurité des aliments de Maisons-Alfort

To be able to predict reversed phase liquid chromatographic (RPLC) retention times of contaminants is an asset in order to solve food contamination issues. The development of quantitative structure-retention relationship models (QSRR) requires selection of the best molecular descriptors and machine-learning algorithms. In the present work, two main approaches have been tested and compared, one based on an extensive literature review to select the best set of molecular descriptors (16), and a second with diverse strategies in order to select among 1545 molecular descriptors (MD), 16 MD. In both cases, a deep neural network (DNN) were optimized through a gridsearch.

Keywords: Deep neural network; Molecular descriptors; Pesticides; Quantitative structure-retention relationship models; Reversed-phase liquid chromatography; Selection of inputs.; QSRR model

Domains: Cheminformatics

Julien Parinet. Predicting reversed-phase liquid chromatographic retention times of pesticides by deep neural networks. Heliyon, 2021, 7 (12), pp.e08563. ⟨10.1016/j.heliyon.2021.e08563⟩. ⟨anses-03509974⟩