Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations

For example for the Excel file with the title "Borate_chiral_explicit_biased_charged_uncharged.xlsx": - In the first tab, titled "Exp_water_acn_biased_charge", you can find the biased chiral descriptors for the molecules in their pH 9 state, simulated in explicit solvent. - In the second tab, titled "Exp_water_acn_biased_uncharged", you can find the biased chiral descriptors for the molecules in their uncharged state, simulated in explicit solvent. - The third tab, titled "Chiral log alfaRS charge uncharge", includes the responses (log αRS and αRS), along with the retention times and retention factors (k) for each molecule. In addition, this tab contains the descriptors from both the first and the second tab. - The fourth and the fifth tabs present the experimental and predicted responses (log αRS in the fourth tab and αRS in the fifth tab) for the models that were built. The structure of the other files follows a similar pattern: the first tabs provide the descriptor values, followed by a tab containing the modelling information (response(s) and various descriptor sets) and finally, a tab is included with the predicted response values.