计算表征了醇类化合物热值改进剂的部分分子连接性指数和5个量子化学参数,同时运用多元线性回归方法对参数进行了优化筛选,在2种不同极性强弱的固定相(PH-5、RTX-WAX)上,分别建立了9种和11种醇类化合物热值改进剂的气相色谱保留值(t)与分子连接性指数和量子化学参数的定量结构-色谱保留关系(QSRR)模型.其相关系数分别为R=0.997和R22=0.971,关系式可分别表示为模型1:t1=-5.972-0.047 ET-1.8573 Xvp和模型2:t2=-2.409-0.034 ET,在2种固定相上的QSRR模型的建模计算值复相关系数(R)、采用留一法(leave-one-out)交互检验复相关系数(R)分别为:R1=0.998、R1CV=0.999和R2=0.985、R2CV=0.999,结果表明:模型1和模型2与色谱保留指数显著相关的分别有总能量ET、三阶分子连接性指数3 Xvp和总能量ET,所建模型具有良好稳定性和预测能力,分子连接性指数和量子化学参数能较好地反映化合物的结构特征.%The relationships between quantitative structure-retention of alcoholic compounds calorific value improver were researched after some parameters including some molecular connectivity indexes and 5 quantum chemistry parameters of 11 preservatives con-taining alcoholic compounds were calculated and optimizationally selected by multiple linear regression method. On the two different polarity strength stationary phases(PH-5、RTX-WAX)set up respectively nine and eleven kinds of alcoholic compounds calorific value improver of the gas chromatographic retention values(t)of quantum chemistry parameter and molecular connectivity index of the quantitative structure-chromatographic retention relationships(QSRR)model. The correlation coefficient R21=0. 997 and R22=0. 971,the relation can be expressed as model 1:t1=-5. 972-0. 047 ET-1. 8573 Xvp and model 2:t2=-2. 409-0. 034 ET . On two kinds of stationary phase QSRR modeling of the model calculation value of the multiple correlation coefficient(R),using one method (leave-one-out)interaction test multiple correlation coefficients(R),respectively R1=0. 998、R1CV=0. 999 and R2=0. 985、R2CV=0. 999. The results showed that model 1 and 2 of the chromatographic retention indexes were significantly associated with the total energy ET,third-order molecular connectivity index 3Xvp and total energy ET. The model has a good stability and predictive validity. Molecular connectivity indices and quantum chemical parameters can better reflect the features of the compound structure.
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