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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)。
This paper presents a method for the accurate simulation of chromatographic retention using a well-established Kováts index as a basis, supplemented by a series of normal paraffin retention values measured at constant temperature on the column used, plus the programmed Then the thermodynamic parameters of each compound on the column were calculated. Based on the equation of motion of the band, the retention of each compound under the programmed temperature was calculated by numerical method with high accuracy and speed. Qualitative work is done by retrieving retention values. This method is not limited in the form and order of program warming. The calculation accuracy is: retention time better than ± 1%, retention index better than ± 0.5Iu (exponential unit).