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Chromatography in silico, basic concept in reversed-phase liquid chromatography


Basic phenomena in reversed-phase liquid chromatography have been quantitatively analyzed using a computational chemical calculation. Pyridine interacted with an ionized silica surface under neutral conditions. Alkyl-chain length affected the contact surface area with an analyte. Steric hindrance was demonstrated using a model graphitic carbon phase and unsaturated alkenes. Quantitative structure–retention relationships in reversed-phase liquid chromatography were demonstrated for phenolic compounds and acidic and basic drugs. The correlations between predicted and measured retention factors were satisfactory. Dissociation constants were derived from the atom partial charge and used to predict retention factors of partially ionized compounds.

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Correspondence to Toshihiko Hanai.

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Hanai, T. Chromatography in silico, basic concept in reversed-phase liquid chromatography. Anal Bioanal Chem 382, 708–717 (2005).

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  • QSRR
  • Computational chemistry
  • Liquid chromatography
  • Molecular mechanics
  • Atom partial charge
  • pKa