多元回归法预测饱和醇在不同色谱柱上的保留指数

Prediction of Retention Indexes of Saturated Alcohols on Different Stationary Phases by Multiple LinearRegression Method

建立了饱和醇结构拓扑指数和在不同固定相上保留指数相关性的多元回归模型。所研究的饱和醇包括伯、仲、叔醇,由19个饱和醇组成训练集,另外6个饱和醇组成测试集,训练集回归得到的模型拟合训练集保留指数平均相对偏差为0.56%,预测测试集的保留指数平均相对偏差为1.25%。因此,本方法是一种很好的预测饱和醇类气相色谱保留指数的方法。

A model of the multiple linear regression about the relationship between the structure of saturated alcoholsand their structure retention indexes on different stationary phases has been set by means of their topological indexesand physicochemical properties. The saturated alcohols being studied are primary, secondary, and tertiary alcohol.The model obtained with 19* representative alcohols is suitable for predicting retention indexes of 6 tested alcohols.Retention indexes of representative alcohols was simulated,its mean relative error is 0.56% , retention indexes of 6tested alcohols are predicted, and its mean relative error is 1 .25 % . Therefore, the method is a better one for theprediction of retention indexes of saturated alcohols