气相色谱分析过程的计算机仿真模拟与优化

Optimized Computer-Simulated Analysis Processing of Gas Chromatography

以色谱法的ＬＥＳ模型作为气相色谱分析过程的计算机仿真模拟与优化的理论基础，提出了把两次多阶程序升温实验保留时间作为基本数据进行模拟优化的方法，拓宽了模拟优化方法在复杂组分样品中的应用。软件编程采用了计算数学方法，提高了模拟优化的精度和速度，节省了分析样品的时间。该软件可以模拟恒温、一阶程序升温和多阶程序升温的ＧＣ分离过程，模拟保留时间的误差小于５％，峰宽的误差小于７％。

Using the LES model of chromatography as the theoretical foundation of optimized computer-simulated analysis processing of gas chromatography, an optimized simulation method that uses the retention time of multiple-ramp programmed temperature as the basic input data was proposed. By this way, the application of optimized simulation method with samples of complex components is expanded. Simultaneously, advanced and accurate computing method and programming were utilized for improving the simulation accuracy, speed and saving analysis time greatly. The program can be used for simulating the separated processing of GC with constant temperature and multiple-ramp programmed temperature. The errors of the retention are less than 5 percent and errors with width of the peaks are less than 7 percent.