胺类捕收剂在石英表面吸附的定量构效关系

Quantitative Structure-Activity Relationship of Amine Collector Adsorption on Quartz Surface

为深入研究胺类阳离子捕收剂在石英表面吸附能与其结构之间的关系,基于遗传算法构建了20种胺类捕收剂在石英表面吸附能与其结构参数之间的定量构效关系模型,得到了模型的相关系数R^2=0.969,调整系数R^2 ad=0.964,交叉验证系数R^2 cv=0.955,显著值F=168.429,表明模型预测结果与模拟计算值拟合较好.四种未参与建模的阳离子捕收剂对所构建模型外部检验结果误差不超过5%,证明模型具有较好的预测性,能够较好预测胺类捕收剂在石英表面的吸附能.

In order to understand the relationship between adsorption energy of amine collectors on quartz surface and their molecular structure parameters,quantitative structure-activity relationship(QSAR)model based on 20 different collectors was constructed using genetic algorithm.This model with correlation coefficient of R^2=0.969,adjustment coefficient of R^2 ad=0.964,cross validation factor of R^2 cv=0.955,and salience value of F=168.429 was fitted well with the calculated simulation results.External validation was carried out with four chosen amine collectors,and the error was less than 5%.The results indicated that the model has good predictability,which can be used to predict the adsorption energy of amine collectors on quartz surface.