反相高效液相色谱保留因子模型参数的量子化学研究

Study on the Parameters of Capacity Factor Model of Reversed-Phase High Performance Liquid Chromato- graphy with Quantum Chemistry

目前色谱最佳分离条件的选择是色谱应用中的一个重要问题,一般色谱优化的保留因子方程是通过对实验数据进行回归分析建立起来的。这种方法以大量实验为依据,对不同溶质保留因子方程参数是不同的,在应用时受到许多限制。如何建立起保留因子方程参数与溶质结构参数之间的定量关系对色谱分离条件的优化、选择十分重要。本文用反相高效液相色谱(RP-HPLC)以甲醇/水体系作流动相。

In this paper, the parameters of the capacity factor model of benzene and its derivatives were determined with reversed-phase HPLC. Their front orbital energies were calculated with CNDO/2 semi-empirical method. By factor analysis, quantitative equations were established with multivariate regression analysis method. The results can be used in the selection of optimal operating condition of liquid chromatography.