天然气化工Issue(5)：52-55,4.
基于原子类型电拓扑状态指数的 QSPR 模型预测链烷烃辛烷值
QSPR modeling with electrotopological state index for atom type for predicting octane number of paraffins
摘要
Abstract
In order to study the structure-octane number relationship of compounds, atom-type electrotopological state indices were used as molecular structure descriptors. The dataset of 40 paraffins was randomly divided into a training set containing 30 paraffins, a testing set consisting of 8 paraffins for research octane number and a testing set with 7 paraffins for motor octane number. SPSS software was employed to process multiple linear regression. A prediction model based on quantitative structure-property relationship (QSPR) studies was proposed, and the correlation coefficient and root-mean-square error of the model were 0.965 and 5.4338 for RON, 0.955 and 4.9404 for MON, respectively. Both internal and external validations were performed to validate the performances of the resulting model. The results showed that the model has good stability and prediction ability.关键词
链烷烃/辛烷值/定量结构-性质关系/电拓扑状态指数/多元线性回归Key words
paraffins/octane number/QSPR/electrotopological state index/multiple linear regression分类
化学化工引用本文复制引用
仇爱波,周如金,邱松山,曾兴业..基于原子类型电拓扑状态指数的 QSPR 模型预测链烷烃辛烷值[J].天然气化工,2014,(5):52-55,4.基金项目
广东省高等学校高层次人才项目（911043）,2010年广东省重大科技专项子项目（911009）,广东省部产学研结合项目(2009B090300134),广东省高新区引导专项项目 （2009B090300134）
