函数P-集合与同物系物质结构-物性规律发现

J4 ›› 2012, Vol. 47 ›› Issue (8): 98-102.

函数P-集合与同物系物质结构-物性规律发现

张景晓¹,刘新华²

1. 德州学院数学系, 山东德州 253023; 2. 德州学院化学系, 山东德州 253023

收稿日期:2011-12-01 出版日期:2012-08-20 发布日期:2012-12-24
作者简介:张景晓(1957- ), 男,教授,研究方向为代数学与系统理论及其应用.Email:zhangjingxiao2004@yahoo.com.cn
基金资助:
山东省自然科学基金资助项目(ZR2010AL019);山东省科技攻关计划项目(2009GG20001029)

Function P-setes and discovery of structure-physical properties law in analogues system

ZHANG Jing-xiao¹, LIU Xin-hua²

1. Department of Mathematics, Dezhou University, Dezhou 253023, Shandong, China;
2. Department of Chemistry, Dezhou University, Dezhou 253023, Shandong, China

Received:2011-12-01 Online:2012-08-20 Published:2012-12-24

摘要/Abstract

摘要：

利用函数P-集合理论研究了同物系结构-物性的构效关系。通过函数P-集合的动态特性筛选物质结构的最佳结构参数,利用函数P-集合的规律特性寻求最优预测规律函数,并将回归形式的规律函数引入P-集理论的研究中,预测了链烷烃的色谱保留指数,复相关系数达到了0.999。

关键词: 函数P-集合;动态特性;规律特性;结构-物性;链烷烃

Abstract:

Quantitative structure-property relationship(QSPR) of analogues system is studied by applying theory of function P-sets theory. The screen optimum structure parameter of material structure are obtained by using dynamic characteristics of function P-sets, and calculate optimal prediction rules function is analyzed using law characteristics of function P-sets. The function of form of regression is introduced into research of P-sets theory. Chromatograph retention index of alkane is predicted, and multiple correlation coefficient reaches 0.999.

Key words: function P-sets; dynamic characteristics; law characteristics; structure-physical properties; alkane

张景晓1,刘新华2. 函数P-集合与同物系物质结构-物性规律发现[J]. J4, 2012, 47(8): 98-102.

ZHANG Jing-xiao1, LIU Xin-hua2. Function P-setes and discovery of structure-physical properties law in analogues system[J]. J4, 2012, 47(8): 98-102.

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