灰色色谱数模CGM(1,1,3)的建立及芳烃保留行为的预测  

Establishment of Chromatographic Gray CGM(1,1,3) Model and Prediction of Aromatics Retention Behavior

作　　者：孙兆林[1] 张志刚[1] 张晓彤[1] 冷静[1] 

机构地区：[1]抚顺石油学院应用化学系,抚顺113001

出　　处：《计算机与应用化学》2001年第4期293-297,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目 (编号 :2 95 0 5 0 36 )

摘　　要：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 。A continuous differential model, three variable gray model CGM(1,1,3), has firstly been derived from the gray system theory and the principle of the least square. The model has successfully been applied to predict the solute retention behavior in high performance liquid phase chromatography (HPLC).The newest gray model CGM(1,1,3) has triumphantly been used to study the relationship between the capacity factor ( k′ ) of substituted benzene derivatives and the molecular connectivity index ( χ ), Van der Waals volume( V w ) as well as hydrophobic substituent constant (π) on C 2 and C -p columns in water methanol binary mobile phase, and the relationship between k′ of alkylbenzenes and χ, V w as well as hydrophobic parameter (Log P ) on C 18 columns in acetonitrile water binary mobile phase. The results showed that the predicted retention value of all solutes with the CGM(1,1,3) is more accurate than that of with the CGM(1,1,2) and the multi regression analysis. The average relative deviations of CGM(1,1,3) are less than 0 8%.It is evident that the CGM(1,1,3) model is completely adaptable to the investigation on the complicated relationship of the retention behavior to molecular structure parameters in HPLC. Simultaneously, the establishment of CGM(1,1,3) broadens the applied range of gray model.

关 键 词：灰色模型 液相色谱 分子结构参数 芳烃 保留行为 溶质 预测 定量关系 

分 类 号：O625.1[理学—有机化学] O657.72[理学—化学]