烷基硫醚气相色谱保留指数预测  

Prediction of retention indices of sulfane in gas chromatography

作　　者：何旭元[1] 胡霞[1] 陈远道[1] 

机构地区：[1]湖南文理学院化学化工学院,湖南常德415000

出　　处：《湖南文理学院学报（自然科学版）》2009年第4期35-39,共5页Journal of Hunan University of Arts and Science(Science and Technology)

摘　　要：以4种原子类型电性拓扑态指数(E-state indices)为参数,对64种烷基硫醚在4种不同极性固定相上的气相色谱保留指数分别进行了定量结构-色谱保留相关(QSRR)研究采用多元线性回归(MLR)方法建立模型,线性相关系数R在0.9877～0.9942之间,标准偏差在15.2544～21.1813之间,相关性良好;采用留一法(LOO)对模型稳健性进行检验,相关系数RLOO在0.9852～0.9929之间.QSRR模型具有显著的统计学意义和很好的预测可靠性.Quntitative structure-retention relationships have been developed to predict retention indices of 64 sulfane on four type of stationary phases with different polarity. Multiple linear regression （MLR） has been carried out to find relationships between atomic type E-state indices and retention indices, linear correlation coefficients R range from 0.987 7 to 0.994 2, standard deviations range from 15.254 4 to 21.181 3. The stability and the validity of models have been tested by Leave-One-Out （LOO） validation, correlation coefficients RLoo range from 0.985 2 to 0.992 9. Results indicate that QSRR models are statistically significant and predictive.

关 键 词：电性拓扑态指数 QSRR 硫醚 

分 类 号：O657.7[理学—分析化学]