| 新型原子类型拓扑指数模拟含氧化合物气相色谱保留指数 |
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| 引用本文： | 胡晓芳,鲁春辉,印春生. 新型原子类型拓扑指数模拟含氧化合物气相色谱保留指数[J]. 化学物理学报(中文版), 2006, 19(3): 243-247. DOI: 10.1360/cjcp2006.19(3).243.5 |
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| 作者姓名： | 胡晓芳 鲁春辉 印春生 |
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| 作者单位： | 上海交通大学环境科学与工程学院,上海,200240;上海交通大学环境科学与工程学院,上海,200240;上海交通大学环境科学与工程学院,上海,200240 |
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| 摘 要： |
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| 关 键 词： | 拓扑指数 色谱保留指数 含氧化合物 |
Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices |
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| Xiao-fang Hu,Chun-hui Lu,Chun-sheng Yin. Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices[J]. Chinese Journal of Chemical Physics, 2006, 19(3): 243-247. DOI: 10.1360/cjcp2006.19(3).243.5 |
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| Authors: | Xiao-fang Hu Chun-hui Lu Chun-sheng Yin |
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| Abstract: | Quantitative structure-retention relationship (QSRR) model for the estimation of retention indices (RIs)of 39 oxygen-containing compounds containing ketones and esters was established by our newly introduced distance-based atom-type indices DAI. The useful application of the novel DAI indices has been demonstrated by developing accurate predictive equations for gas chromatographic retention indices. The statistical results of the multiple linear regression for the final model are r=0.9973 and s=8.23. Furthermore, an external test set of 10 oxo-containing compounds can be accurately predicted with the final equation giving the following statistical results: r pred=0.9966 and s pred=8.56. |
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| Keywords: | Topological indices Retention indices Oxygen-containing compounds |
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