论文部分内容阅读
对聚丙烯酸酯的定量构性关系(QSPR)研究具有重要意义.采用分子电性作用失量(MEIV)表征聚丙烯酸酯的分子结构,运用多元线性回归(MLR)建立定量结构玻璃化转移温度相关(QSPR)模型,同时采用逐步回归结合统计检测筛选模型变量,建立了22个聚丙烯酸酯玻璃化转移温度(T_g)与其结构间的多元线性回归方程.另外采用内部及外部双重验证的办法深入分析和检验模型的稳定性.建模的复相关系数(R_(cum))、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(cxt))分别为0.982、0.971和0.922.表明用MEIV对聚丙烯酸酯分子结构信息表达较好,所建QSPR模型的稳定性和预测能力良好.
(QSPR) of polyacrylate is of great significance.Molecular structure of polyacrylate was characterized by molecular electronegativity loss (MEIV), and the relationship between quantitative structure and glass transition temperature was established by multivariate linear regression (MLR) (QSPR) model was established, and the model variables were screened by stepwise regression combined with statistical tests to establish a multiple linear regression equation of the glass transition temperature (T_g) of 22 polyacrylates with their structures. In addition, the internal and external double verification methods were used to further analyze (R_ (cum)), LOO (R_ (CV)) and Q_ (Cxt) of the external sample )) Were 0.982, 0.971 and 0.922, respectively, indicating that the molecular structure information of polyacrylate was well expressed by MEIV and the stability and prediction ability of QSPR model was good.