Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. July 2004, Volume 3, Number 7, 379-386

Computational Chemical Analysis of Enantiomer Separations of Derivatized Amino Acids in Reversed-phase Liquid Chromatography Toshihiko Hanai Internet Electron. J. Mol. Des. 2004, 3, 379-386

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Abstract:
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.

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