醇类化合物色谱保留指数与结构参数定量关系的研究

Study on the relationshiops between structures and gas chromatographic retention indices of alcohols

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 paper used a topological index （^mQ）, and a orientating group parameter （Sox）. Then the relationships between ^mQ, Sox and the gas chromatographic retention indices （RI） of alcohols on six different stationary phases were studied. The results showed that there was a general linear relationships between them. The equation can be expressed as follows： RI = d ＋ a^0Q - b^1Q ＋ cSox, where a, b, c, d are empirical constants. The correlation coefficients were larger than 0.98 for alcohols. The performance of the model was tested through cross-validation by the leave-one-out procedure （LOO） and satisfactory results were obtained （Rcv were larger than 0.98）. These models can better elucidate the change rule of the gas chromatographic retention indices for aliphatic alcohols. It has been demonstrated that the quantitative structure retention relationship （QSRR） models have good stability and predictability.