Development of validated quantitative structure-retention relationship models for retention indices of plant essential oils
Development of validated quantitative structure-retention relationship models for retention indices of plant essential oils
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开发经过验证的植物精油保留指数的定量结构保留关系模型
DOI：
10.1002/jssc.201300069
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发表时间：
2013-05-01
影响因子：
3.1
通讯作者：
Wu, Qing-Sheng
中科院分区：
文献类型：
--
作者：
Qin, Li-Tang;Liu, Shu-Shen;Wu, Qing-Sheng
建立了植物精油中505种常见组分保留指数的定量结构-保留相关（QSRR）模型。采用多元线性回归建立了二甲基硅氧烷、含5%苯基的二甲基硅氧烷和聚乙二醇固定相的QSRR模型。我们尝试改进基于预测方法的变量选择和建模方法，从分子量、75个拓扑指数和170个原子型E-状态指数中选择最佳描述符。三变量QSRR模型对二甲基硅油的相关系数为0.937，对含5%苯基的二甲基硅油固定相的相关系数为0.933。选择四个变量建立了聚乙二醇固定相的QSRR模型。留一法和留多法交叉验证、自举法和y-随机化检验表明，三个模型都是稳健的，不存在机会相关。测试集的外部验证表明，三个模型具有较高的外部预测能力。这三个模型提供了高质量的拟合，内部和外部预测能力。预计该模型可以有效地预测精油组分的保留指数，而无需实验值。
Quantitative structure-retention relationship (QSRR) models were developed for the retention indices of 505 frequently reported components of plant essential oils. Multiple linear regression was used to build QSRR models for the dimethyl silicone, dimethyl silicone with 5% phenyl groups, and polyethylene glycol stationary phases. We tried to improve the variable selection and modeling method based on prediction method for selecting the optimum descriptors from the molecular weight, 75 topological indices, and 170 atom-type E-state indices. The three-variable QSRR models perform high correlation coefficients of 0.937 for dimethyl silicone and 0.933 for dimethyl silicone with 5% phenyl groups stationary phase. Four variables were selected to developed QSRR model for the polyethylene glycol stationary phase. The leave-one-out and leave-many-out cross-validations, bootstrapping, and y-randomization test showed the three models are robust and have no chance correlation. The external validation with the test set showed the three models present high externally predictive power. The three models presented high-quality fit, internally, and externally predictive power. It is expected that the models can effectively predict retention indices of essential oils components without experimental value.