| 烷基硫醚气相色谱保留指数预测 |
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| 引用本文： | 何旭元,胡霞,陈远道. 烷基硫醚气相色谱保留指数预测[J]. 湖南文理学院学报(自然科学版), 2009, 21(4): 35-39 |
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| 作者姓名： | 何旭元 胡霞 陈远道 |
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| 作者单位： | 湖南文理学院,化学化工学院,湖南,常德,415000 |
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| 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0.987 7～ 0.994 2之间,标准偏差在15.254 4～21.181 3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0.985 2～0.992 9之间. QSRR模型具有显著的统计学意义和很好的预测可靠性.
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| 关 键 词： | 电性拓扑态指数 硫醚 |
Prediction of retention indices of sulfane in gas chromatography |
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| HE Xu-yuan,HU Xia,CHEN Yuan-dao. Prediction of retention indices of sulfane in gas chromatography[J]. Journal of Hunan University of Arts and Science:Natural Science Edition, 2009, 21(4): 35-39 |
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| Authors: | HE Xu-yuan HU Xia CHEN Yuan-dao |
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| Affiliation: | HE Xu-yuan,HU Xia,CHEN Yuan-dao (College of Chemistry & Chemical Engineering,Hunan University of Arts , Science,Changde,Hunan,415000) |
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| Abstract: | 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 0.9877 to 0.9942,standard deviations range from 15.2544 to 21.1813.The stability and the validity of models have been tested by Leave-One-Out(LOO) validation,correlati... |
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| Keywords: | QSRR |
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