函数内逆P-集合在QSPR研究中的应用

Application of function internal inverse P-sets to QSPR research

将函数内逆P-集合理论引入QSPR研究中,利用函数内逆P-集合的动态特征筛选预测链烷烃标准生成焓的属性参数,运用函数内逆P-集合的规律特征给出不同类型的预测链烷烃标准生成焓的规律函数。成功地预测了41种链烷烃的标准生成焓。结果表明,属性参数与链烷烃的标准生成焓高度相关,复相关系数达到或超过0.998。

The theory of function internal inverse P-sets is introduced into QSPR research. The screen attribute parameter of predicting the standard formation enthalpy of alkane are obtained by using dynamic characteristics of function internal inverse P-sets, and calculate optimal prediction rules functions for various of predicting the standard formation enthalpy of alkane are analyzed using law characteristics of function internal inverse P-sets. The standard formation enthalpy for 41 alkanes is successfully predicted by the function. The result shows that there is a significant relationship between the attribute parameter and standard formation enthalpy of alkane, and multiple correlation coefficient reaches or exceeds 0. 998, which are more ideal than those of the literatures.