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应用灰色系统理论和最小二乘原理 ,首次推导出三变量连续微分CGM(1,1,3)模型 ,并将该模型用于高效液相色谱中溶质保留行为的预测。用建立的CGM(1,1,3)模型首次研究了在甲醇 -水流动相、不同色谱柱下取代苯衍生物的容量因子 (k′)与分子连通性指数 (χ)、范德华体积 (Vw)和取代基疏水性常数 (π)的关系 ,同时研究了乙腈 -水流动相下 ,C18柱上烷基苯异构体的k′与分子结构参数 χ、Vw 和分子疏水性参数 (LogP)之间的关系。与实验结果对比表明 ,预测结果的平均相对偏差不超过 0 8% ,其预测精度明显高于CGM(1,1,2 )模型和多元回归分析。研究结果表明 ,CGM(1,1,3)模型适合描述复杂体系中溶质保留行为与分子结构参数之间的定量关系 ,这为溶质保留行为的预测提供了一个新的有效方法 ,同时也拓宽了灰色模型的应用范围
The three-variable continuous derivative CGM (1,1,3) model was deduced for the first time by applying the gray system theory and the least square principle. The model was used to predict the solute retention behavior in high performance liquid chromatography. The capacity factor (k ’), molecular connectivity index (χ), Van der Waal’s volume (Vw) ) And the substituent hydrophobic constant (π) were investigated. The k ’, molecular structure parameters χ, Vw and molecular hydrophobicity parameter (LogP) of alkyl benzene isomers on C18 column under acetonitrile-water mobile phase were also studied. The relationship between. Compared with the experimental results, the average relative deviation of the prediction results does not exceed 0.8%, and its prediction accuracy is obviously higher than that of CGM (1,1,2) model and multiple regression analysis. The results show that the CGM (1,1,3) model is suitable for describing the quantitative relationship between solute retention behavior and molecular structure parameters in complex systems, which provides a new effective method for predicting solute retention behavior and widens The application of the gray model