Application of molecular simulation in mobile phase development of HPLC

Abstract

The selection of mobile phase is significant for the separation result of HPLC, for it may have influence on the quantitative analysis. During HPLC analysis, engineers usually use (water-acetonitrile) mobile phase system to separate aldehydes and ketones, however, the existence of acetone will affect the separation effect of other substances. The paper researches one new (water-acetonitrile-tetrahydrofuran) mobile phase system to separate aldehydes and ketones. By analyzing the standard curves and test results of unknown samples, the new mobile phase can meet the analyzing needs, also it can eliminate the influence of acetone in the analysis process. What’s more, the paper uses molecular simulation[1–3] (MS) to calculate the interactions between the mobile phase and the aldehydes and ketones, mean square displacement value (MSD) and radial distribution function value (RDF), and the separation phenomenon can be well explained. In this paper, MS technology is first proposed for the development of new mobile phase, which can predict new unknown mobile phase, improve the efficiency of method development, also it can benefit the accurate qualitative analysis and prediction of peak out behavior of unknown substances.