变量选择中的正交变换法及苯酚和苯胺类衍生物色谱比移值的预测

Variable Selection by Orthogonal Descriptors and Prediction of R_f Value of Phenol and Aniline Derivatives

正交变换法是变量选择的一种可行方法，但该种方法非常依赖于正交变换过程中变量的排序，侧重比较了不同排序方法，其中，后退法可以得到较好的结果。文中采用此种方法对由苯酚及苯胺类化合物所衍生的变量进行了正交变换，并对上述化合物的色谱比移位进行了预测。同时，与前进选择法、后退剔除法和逐步回归法几种传统方法进行了比较，得到了有启示性的结果。

Orthogonal descriptors is a viable method for variable selection, but this method strongly depend on the orthogonalisation ordering of the descriptors. In this paper, we compared the different methods used for order the descriptors. It showed that better results could be achieved with the use of backward elimination ordering. We predicted R-f value of phenol and aniline derivatives by this method, and compared it with classical algorithms such as forward selection, backward elimination, and stepwise procedure. Some interesting hints were obtained.