Response surface methodology and support vector machine for the optimization of separation in linear gradient elution

Abstract

Experimental design methodology was used to optimize the linear gradient elution chromatography. The effect of initial mobile phase composition (phi(in)), initial isocratic time (t(in)), and gradient time (t(G)) on the retention times of phenyl thiohydantoin aminoacids (PTH-amino acids) was investigated. The experiments were performed according to Box-Behnken experimental design to map the chromatographic response surface. Then multiple linear regression and support vector machine (SVM) methods were used to fit the retention times of solutes. Results shows the SVM models have better ability to predict retention time and used for grid search in factor space. The SVM models were verified, as good agreement was observed between the predicted and experimental values of retention time in the optimal condition.