COMPUTER PROGRAM FOR GC METHOD DEVELOPMENT

计算机辅助方法开发现已在 高效液相色谱法（HPLC）。 一种广泛使用 方法（DryLab G，LC Resources）优化梯度洗脱 方法基于两个实验运行（不同梯度 times）。 随后的计算机模拟用于探索 变量的影响，例如：初始和最终%-强溶剂 （%-B）、梯度时间、梯度形状（包括分段 梯度）、柱尺寸、粒度和流速。 计算机模拟提供了大量的 在很短的时间内进行实验。 建议开发类似软件进行优化 程序升温（或等温）气相色谱（GC） 方法. 文献报告表明，相当大的控制带- 通过使用分段的，可以实现间距和分辨率 温度程序。 这一现象并没有得到广泛的 由于需要大量的实验运行， 以确定最佳条件。 一个实用的开发 GC的计算机辅助优化程序应导致 显著节省分析方法开发时间， 复杂样品，如生物液体中的药物代谢物，以及 允许容易地修改现有的方法，以使它们更加适应 根据具体分析的需要。

Computer-assisted method development is now well established in high performance liquid chromatography (HPLC). One widely used approach (DryLab G, LC Resources) optimizes gradient elution methods on the basis of two experimental runs (different gradient times). Subsequent computer simulation is used to explore the effects of variables such as: initial and final %-strong solvent (%-B), gradient time, gradient shape (including segmented gradients), column dimensions, particle size and flowrate. Computer simulation provides the equivalent of a large number of experimental runs in a very short time. It is proposed to develop similar software for optimizing temperature programmed (or isothermal) gas chromatography (GC) methods. Literature reports suggest that considerable control over band- spacing and resolution is possible through the use of segmented temperature programs. This phenomenon has not been widely exploited because of the large number of experimental runs required to identify the optimum conditions. The development of a practical computer-assisted optimization program for GC should result in significant savings in method development time for analysis of complex samples such as drug metabolites in biological fluids, and allow easy modification of existing methods to adapt them more closely to the needs of specific analyses.