Prediction of the retention in thin layer chromatography screening systems by atomic contributions

Abstract

A novel atomic-contribution system for predicting of R M values is presented and validated on 13 thin layer chromatography screening systems on silica gel, where the large experimental datasets (198–761 R M values) are available. The R M is predicted with error less than 0.5 in majority of solutes (besides several outliers), which corresponds to difference in R F equal to 0.28 in the worst case. The system was validated by dividing the data into training and validation datasets, proving its accuracy. The main reason of larger errors in outliers are: large conjugated heterocycles, quarternary ammonium cations, large amount of polar atoms or very simple but unique molecules. The calculations are very easy and can be performed on free software or even manually. The presented method can be used in the retention prediction of new solutes in existing chromatographic screening systems.