MultiConditionRT: Predicting liquid chromatography retention time for emerging contaminants for a wide range of eluent compositions and stationary phases

Amina Souihi,Miklos Peter Mohai,Emma Palm,Louise Malm,Anneli Kruve

Journal of Chromatography A（2022）

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摘要

•Predicting retention times for multiple chromatographic conditions.•Predicting retention times for four retention mechanisms.•Predictions are projectable to different chromatographic gradients.

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关键词

High resolution mass spectrometry,Quantitative structure-retention relationship model,Random forest regression,Gradient elution

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