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采用拓扑指数(~mQ)、定位基参数(S_(ox))与醇在6种固定相上的气相色谱保留指数值(RI)进行了相关分析,发现RI与上述参数间存在良好的相关性,其关系式可表示为：RI=d+(a~0)Q-(b~1)Q+cS_(ox),其中a、b、c、d为系数。相关系数均大于0．98。继以留一法(Leave-one-out,LOO)进行交互检验,相关系数RCV均大于0．97。说明所建定量结构-保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了醇类物质在不同固定相上气相色谱保留指数的变化规律。
The chromatographic retention index (RI) of topography index (~ mQ), orientation base parameter (Sox (ox)) and alcohol on six stationary phases were analyzed. It was found that there was a good correlation between RI and the above parameters , The relationship can be expressed as: RI = d + (a ~ 0) Q- (b ~ 1) Q + cS_ (ox), where a, b, c and d are coefficients. The correlation coefficient is greater than 0.98. Following the leave-one-out (LOO) interaction test, the correlation coefficients RCV were greater than 0.97. It shows that the QSRR model has good stability and predictive ability, and better reveals the gas chromatographic retention index of alcohols on different stationary phases.