| 基于分子结构矩阵的醇类化合物色谱保留指数的预测 |
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| 引用本文： | 刘新华.基于分子结构矩阵的醇类化合物色谱保留指数的预测[J].德州学院学报,2011,27(4):40-46. |
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| 作者姓名： | 刘新华 |
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| 作者单位： | 德州学院化学系,山东德州,253023 |
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| 摘 要： | 根据分子结构创建了分子结构矩阵,将分子结构矩阵的行数、列数以及其向量的一范数的算术平方根为分子的结构信息指数,并将多元统计学中的因子分析方法引入QSPR/QSAR研究中,以优化的变量因子为自变量,预测了25种醇类化合物的色谱保留指数,结果令人满意.
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| 关 键 词： | 分子结构矩阵 因子分析 色谱保留指数 |
Prediction of the Gas Chromatography Retention Index of Alcohol Based onthe Molecular Structure Matrix |
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| LIU Xin-hua.Prediction of the Gas Chromatography Retention Index of Alcohol Based onthe Molecular Structure Matrix[J].Journal of Dezhou University,2011,27(4):40-46. |
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| Authors: | LIU Xin-hua |
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| Institution: | LIU Xin-hua(Department of Chemistry,Dezhou University,Dezhou Shandong 253023,China) |
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| Abstract: | The molecular structure matrixes were founded according to the molecular structure,then the molecular structure information indexes were Constructed based on number of rows and columns as well as arithmetic square root of 1-norm of row vector and column vector.The factor analysis method was introduced in the QSPR/QSAR research,and the gas chromatography retention indexes of 25 alcohols were forecasted,the result is satisfying. |
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| Keywords: | molecular structure matrix factor analysis chromatograph retention index |
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