色谱

色谱 ›› 2011, Vol. 29 ›› Issue (01): 63-69.DOI: 10.3724/SP.J.1123.2011.00063

• 研究论文 • 上一篇    下一篇

多环芳香硫化合物的定量结构-气相色谱保留指数关系

李正华, 程凡圣, 夏之宁*   

  1. 重庆大学化学化工学院, 重庆 400030
  • 收稿日期:2010-09-15 修回日期:2010-10-31 出版日期:2011-01-28 发布日期:2011-01-28
  • 通讯作者: 夏之宁,博士,教授. E-mail: chem_lab_cqu@yahoo.com.cn.
  • 基金资助:

    国家自然科学基金;科技部国际合作项目

Quantitative structure-gas chromatographic retention relationship of polycyclic aromatic sulfur heterocycles using molecular electronegativity-distance vector

LI Zhenghua, CHENG Fansheng, XIA Zhining*   

  1. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400030, China
  • Received:2010-09-15 Revised:2010-10-31 Online:2011-01-28 Published:2011-01-28
  • Supported by:

    National Natural Science Foundation of China

PDF

513

被引次数

12

摘要： 应用分子电性距离矢量(MEDV)对114个多环芳香硫化合物(PASHs)进行结构表征,通过多元线性回归建立了PASHs的气相色谱保留指数与MEDV参数之间的定量结构-保留值关系模型;同时采用逐步回归分析进行变量筛选,继而以留一法交互检验对所得优化模型进行预测能力评价,所建立的模型的相关系数为0.9947,交互检验相关系数为0.9940,表明该优化模型具有良好的稳定性和预测能力。此外,通过将样本集按2:1分成校准集和测试集预测,统计分析结果显示所建的模型具有良好的相关性和稳定性。本文所建的定量结构-保留值关系(QSRR)模型为预测PASHs的气相色谱保留指数提供了一个便捷有效的新方法。

关键词: 定量结构-保留指数关系, 多环芳香硫化合物, 分子电性距离矢量, 气相色谱保留指数

Abstract: The chemical structures of 114 polycyclic aromatic sulfur heterocycles (PASHs) have been studied by molecular electronegativity-distance vector (MEDV). The linear relationships between gas chromatographic retention index and the MEDV have been established by a multiple linear regression (MLR) model. The results of variable selection by stepwise multiple regression (SMR) and the powerful predictive abilities of the optimization model appraised by leave-one-out cross-validation showed that the optimization model with the correlation coefficient (R) of 0.9947 and the cross-validated correlation coefficient (RCV) of 0.9940 possessed the best statistical quality. Furthermore, when the 114 PASHs compounds were divided into calibration and test sets in the ratio of 2:1, the statistical analysis showed our models possesses almost equal statistical quality, the very similar regression coefficients and the good robustness. The quantitative structure-retention relationship (QSRR) model established may provide a convenient and powerful method for predicting the gas chromatographic retention of PASHs.

Key words: molecular electronegativity-distance vector, polycyclic aromatic sulfur heterocycles, quantitative structure-retention relationship (QSRR), gas chromatographic retention index

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