Computational Chemical Analysis of Enantiomer Separations of Derivatized Amino Acids in Reversed-phase Liquid Chromatography

A fast quantitative structure-retention relationship method is required in chromatography for rapid optimization of chromatographic separation conditions. Chromatographic data of amino acid enantiomers were analyzed using a computational chemical method to simulate chromatographic separation. Using computational chemical calculations, the direct interaction between a model-phase and an enantiomer was calculated as an energy value using the MM2 calculation. Computational chemistry using a model adsorbent is a new method for quantitative analysis of retention in reversed-phase liquid chromatography. The correlation coefficient was 0.938 (n = 14) between the retention factors of derivatized amino acids and interaction energy values of the final structure (ΔFS) between an analyte and a model pentyl-bonded phase.