摘要
投影寻踪方法被用来进行烷烃结构和保留指数关系的数据挖掘。发现各种同系物表现了不同性质,它们各自成为一类。因此提出分支变量,用来与部分拓扑指数共同描述结构和保留指数的关系。得到了非常好的模型:R=0.99995,残差小于4i.u.。
Projective pursuit method is applied to study the relationship between molecular structure and GC retention index of alkanes. Results show that there exist many classes based on homologous series. So we use residuals of all series of homologs to build a new descriptor, say branch variable. It is helpful for using some topological indices to describe the relationship between molecular structure and retention index of alkanes with perfect results: R = 0.99995, residuals < 4i. u. .
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2002年第3期239-241,共3页
Computers and Applied Chemistry
基金
国家自然科学基金(29875007)
