| 肉豆蔻精油挥发性组分色谱保留指数的预测 |
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| 引用本文： | 陈艳.肉豆蔻精油挥发性组分色谱保留指数的预测[J].食品科学,2011,32(12):274. |
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| 作者姓名： | 陈艳 |
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| 作者单位： | 徐州工程学院化学化工学院; |
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| 基金项目： | 江苏省自然科学基金项目(09KJD150012); 徐州市科技计划研究项目(XM08C015) |
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| 摘 要： | 计算42种肉豆蔻精油挥发性组分的价分子连接性指数Xi、电性拓扑状态指数En和电性距离矢量Mk。采用最佳子集回归的方法建立这些拓扑指数与肉豆蔻精油挥发性组分色谱保留指数(RI)的定量结构-色谱保留相关性(quantitative structure-retention relationship,QSRR)模型。该模型的相关系数为0.980,它的计算值与相应实验值基本吻合,平均相对误差为2.71%,通过Jackknife法和交互检验证明该模型具有总体稳健性和良好的预测能力。结果表明,价分子连接性指数,电性拓扑状态指数和电性距离矢量能够较好表征分子结构特征,有效地揭示影响化合物色谱保留指数的本质因素。
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| 关 键 词： | 肉豆蔻精油 挥发性成分 气相色谱保留指数 拓扑指数 定量结构-保留相关性 |
Prediction of Chromatographic Retention Index of Volatile Compounds in Nutmeg Essential Oil |
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| CHEN Yan.Prediction of Chromatographic Retention Index of Volatile Compounds in Nutmeg Essential Oil[J].Food Science,2011,32(12):274. |
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| Authors: | CHEN Yan |
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| Affiliation: | CHEN Yan(School of Chemistry and Chemical Engineering,Xuzhou Institute of Technology,Xuzhou 221008,China) |
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| Abstract: | The molecular connectivity index(Xi),electrotopological state index(En) and molecular electrongativity distance vector(Mk) of 42 volatile compounds in nutmeg essential oil were calculated.A quantitative structure-retention relationship(QSRR) model for retention index(RI) of volatile compounds in nutmeg essential oil was deduced by leaps and bounds regression with the correlation coefficient of 0.980.The calculated values were in good agreement with experimental data with an average error of 2.71%.This model... |
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| Keywords: | nutmeg essential oil volatile components chromatographic retention index topological index quantitative structure-retention relationship(QSRR) |
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