摘要
采用分子电性距离矢量(MEDV)表征大气中痕量挥发性有机物的分子结构,同时采用逐步回归结合统计检测对模型进行变量筛选,建立了大气中痕量挥发性有机物定量结构-色谱保留(QSRR)关系的8个变量和5个变量模型,两种QSRR模型的建模计算值复相关系数(R)分别为0.937和0.931;留一法(leave-one-out)交互校验复相关系数(RCV)分别为0.901和0.906,表明模型具有良好的估计能力与稳定性.
Molecular electronegativity-distance vector（MEDV） is used to describe chemical structures of 39 volatile organic compounds （ VOC ） . The QSRR model of 8 MEDV variables is built by multiple linear regression （MLR） with the correlation coefficients（R） being 0. 937. A new model of 5 MEDV descriptors can be obtained by stepwise multiple regression （ SMR ） with the correlation coefficient （ R ） being 0. 931. The predicted and observed gas chromatographic retention times are proved to be in accord with cross-validation （CV）, performed by leave-one-out （LOO） procedure with good results of correlation coefficients （ RCV ） being 0. 901 and 0. 906 for all 8 MEDV variables and 5 MEDV variables respectively. It is concluded that the models can provide satisfactory estimation stability and favorable predictive ability.
出处
《环境化学》
CAS
CSCD
北大核心
2007年第6期838-840,共3页
Environmental Chemistry
基金
重庆市自然科学基础项目(CSTC-2004BA7019)
国家自然科学基金(20577072)
霍英东基金(98-7-6)资助项目
关键词
挥发性有机物
分子电距矢量
定量结构色谱保留相关
volatile organic compounds, molecular electronegativity-distance vector, quantitative structure-retention relationship.
