Prediction of Retention in Gradient Reversed-Phase Liquid Chromatography for Phenyl Isothiocyanate-Derivatives of Amino Acids

Abstract

Aim: To study the applicability of the solvatic retention model for the prediction of retention times in gradient elution of phenylisothiocyanate derivatives of natural amino acids. Methodology: The solvatic retention model of reversed-phase liquid chromatography has been used to predict retention of phenylisothiocyanate derivatives of 25 natural amino acids under conditions of gradient elution. Retention factors have been calculated from molecular parameters of the structures of analytes and the characteristics of a column and an eluent using the ChromSword software package. Results: The modeled initial estimation of retention time was found to be within 4% of the experimentally determined retention time. Fine-tuning of the model parameters using data from experimental runs further improved the accuracy of the model. Conclusion: A step-by-step method which includes the first-guess prediction of initial conditions from structural formula and fine tuning parameters of the retention model using data from successive runs can save time in method development and optimization of the separation of target compounds.