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以非氢原子及非氢原子间的关系为结构描述符,对部分聚合物结构单元进行了结构表征。采用多元线性回归和偏最小二乘回归的方法建立了该类聚合物结构与聚合物在玻璃化转变温度的热容变化(C_(p,change))之间的关系模型,两模型的复相关系数(R)分别为0.919和0.900。采用“留一法”交互检验对模型的稳健性和预测能力进行了评价,交互检验的复相关系数(Q~2)分别为0.658和0.693。结果表明结构描述符能够恰当表现该类聚合物结构特征,所建模型的稳健性和预测能力好,热容变化(C_(p,change))的模型预测值具有一定的参考价值。
Based on the structure descriptors of the relationship between non-hydrogen atoms and non-hydrogen atoms, some polymer structural units were characterized. The relationship between the polymer structure and the heat capacity change (C p (change)) of the polymer at the glass transition temperature was established by using multiple linear regression and partial least squares regression. The complex correlation The coefficients (R) are 0.919 and 0.900, respectively. The robustness and predictive ability of the model were evaluated by using the “leave one method” interactive test. The correlation coefficients (Q ~ 2) of interaction test were 0.658 and 0.693 respectively. The results show that the structural descriptors can properly represent the structural characteristics of the polymers, and the models have good predictive ability and robustness, predictive value of heat capacity (C_ (p_change)).