论文部分内容阅读
应用灰色系统理论和最小二乘法原理 ,推导出双变量连续微分CGM ( 1 ,1 ,2 )B模型 ,并将该模型用于化合物物性参数及溶质色谱保留行为的预测。用该模型研究了多环芳烃及烷基苯异构体的疏水性常数 (logP)与分子连通性指数 ( χ)、分子长 /宽之比 (L/B)和范德华表面积 (Aw)的关系 ,预测结果的平均相对偏差不超过 1 %。并且在不同流动相和色谱柱下 ,研究了几组烷基苯异构体的保留行为与疏水性常数 (logP)和分子连通性指数 ( χ)的关系。结果表明 ,在不同色谱条件下 ,烷基苯异构体的保留行为与其结构参数密切相关 ,但是固定用某个参数描述该关系并不能满足预测要求。建立的CGM ( 1 ,1 ,2 )B模型适合描述溶质的物性参数及保留行为与分子结构参数之间的复杂关系 ,为结构 -特性定量关系(QSPR)和结构 -色谱保留定量关系 (QSRR)研究提供了一种新的有效方法。
Applying the gray system theory and the principle of least square method, a bivariate continuous differential CGM (1,1,2) B model was derived and used to predict the physical properties of compounds and the retention behavior of solute chromatograms. The relationship between hydrophobic constant (logP) and molecular connectivity index (χ), molecular length / width ratio (L / B) and van der Waals surface area (Aw) of polycyclic aromatic hydrocarbons and alkyl benzene isomers , The average relative deviation of forecast results does not exceed 1%. The relationship between retention behavior, hydrophobic constant (logP) and molecular connectivity index (χ) of several alkylbenzene isomers was studied under different mobile phases and chromatographic columns. The results show that under different chromatographic conditions, the retention behavior of alkylbenzene isomers is closely related to its structural parameters, but the fixed parameters describing the relationship can not meet the prediction requirements. The established CGM (1, 1, 2) B model is suitable for describing the complex relationship between solute physical parameters and retention behavior and molecular structure parameters, and is a quantitative structure-property relationship (QSPR) and structure- Research provides a new and effective method.