At the present time, a particularly active research area is the prediction of the compound's retention time (RT) in liquid chromatography-mass spectrometry (LC-MS). This method is commonly used in synthetic and medicinal chemistry to monitor the reaction progress and the product purity, especially in parallel experiments. For instance, Enamine records thousands of spectra on a daily basis. Such a large number of experiments requires automated molecular peak assignment based on the identification of a molecular ion. Automated peak assignment can result in a considerable number of false positives, where a molecular peak is found but does not appear, and false negatives, where a chromatographic peak appears but is not recognised by the algorithm.