Matrix-ID_Training and Test molecules datasets containing experimental responses and molecular descriptors

It contains the datasets used to train and evaluate the machine-learning models developed in this study. It compiles the chromatographic responses (RT, peak asymmetry, and peak width at half height) obtained for 186 training molecules and 39 test molecules analyzed across 14 LC methods, based on DAD signals when available. These data were organized into independent training and test sets for the development of the signal/no-signal classification model and the RT prediction regression model.