Molecular interaction fields based descriptors to interpret and compare chromatographic indexes

Molecular Interaction Fields (MIFs) based descriptors can be conveniently used to characterize and compare chromatographic scales. In this study, Quantitative Structure–Retention Relationships (QSRR) for eight different chromatographic systems were obtained with VolSurf+ descriptors and Partial Least Squares (PLS). A new and purpose-designed analysis tool highlights the different balance of intermolecular interactions governing solute retention, and estimates the similarity between chromatographic systems.

► VolSurf+ descriptors and PLS to model log k. ► The deconvolution of intermolecular forces governing chromatographic retention. ► A numerical value to rank the similarity of chromatographic systems.