醛酮类化合物离子迁移谱QSSR研究

QSSR research on ion mobility spectrometry for aliphatic aldehydes and ketones

采用按氢分类的分子电性距离矢量(H-MEDV)为结构描述筒,对30个脂肪族醛酮类化合物进行了结构表征。采用逐步回归(SMR)方法对变量进行了筛选,多元线性回归(MLR)方法对化合物的结构与离子迁移常数(K_0)之间的关系进行建模。所得模型的复相关系数(R)为0.984,标准偏差(SD)为0.030。采用"留一法(LOO)"对模型进行了交互检验,得到的复相关系数(R_(cv))为0.973,标准偏差(SD_(cv))为0.039。结果显示该模型具有较强的预测能力及良好的稳定性,对于有机化合物离子迁移谱的QSSR研究具有一定的参考价值。

The hydrogen association classified molecular electronegativity distance vector （H-MEDV） was used as the structural de- scriptors, 30 aliphatic aldehydes and ketones were characterized. The stepwise regression （SMR） method was used for screening vari- ables, and the multiple linear regression （MLR） method was used to built up the model of the relationship between the structure and ionic compounds migration constant （K0）. The multiple correlation coefficient （R） of the obtained model was 0.984, and the standard deviation （SD） was 0.030. The model was interactively tested by the ＂leave-one-out （LOO）＂method, and the correlation coefficient （Rcv） was 0.973, the standard deviation （SDcv） was 0.039. The results showed that the model had strong predictive ability and good stability. This paper has certain reference value for QSSR research of organic compounds＇ ion mobility spectrometry.