毛细管气相色谱程序升温条件下保留值的高精度模拟

Simulation of Retention Values With High Accuracy in Temperature Programmed Capillary Gas Chromatography

本文介绍一种高精度模拟色谱保留值的方法,它以有良好共用性的Kováts指数为基础数据,辅以在所用色谱柱上恒温下测量的系列正构烷烃保留值,加上所设置的程序升温参数,计算出各化合物在所用色谱柱上的热力学量,再从谱带运动方程出发,用数值方法高精度、快速地计算出各化合物在所用程序升温条件下的保留值。定性工作靠保留值检索而完成。本方法对程序升温的形式和阶数无限制。计算精度为:保留时间优于±1％,保留指数优于±0.5Iu(指数单位)。

A method for the retention value simulation in temperature programmed capillary gas chromatog-raphy(CGC) is described. Thermodynamic parameters of compounds, calculated from their Kovdts retention indices on a given stationary phase and the isothermal retention times of ?alkanes on the column ,are utilized in the procedure. Retention values are obtained by solving a numerical integration equation. Identification is performed by search operation of the unknown peak retention and the calculated values. This procedure leads to a reliable live retention database for identification in isothermal. linear and multi-step temperature programmed CGC. The accuracy of the calculation is ≤0. 5 index unit or≤1% on retention time.