%0 Journal Article
%T Computational Chemical Analysis of Enantiomer Separations of Derivatized Amino Acids in Reversed-phase Liquid Chromatography
%A Toshihiko Hanai
%J Internet Electronic Journal of Molecular Design
%D 2004
%I 
%X 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 (¦¤FS) between an analyte and a model pentyl-bonded phase.
%K QSRR
%K liquid chromatography
%K computational chemistry
%K derivatized amino acid enantiomers
%U http://www.biochempress.com/av03_0379.html