色谱

色谱 ›› 2010, Vol. 28 ›› Issue (09): 826-832.DOI: 10.3724/SP.J.1123.2010.00826

• 研究论文 • 上一篇    下一篇

启发式方法研究有机化合物在全二维气相色谱中的定量结构-保留关系

纪永升1,2, 夏彬彬1, 栾锋1, 张晓昀1, 张海霞1*   

  1. 1. 兰州大学化学化工学院, 甘肃 兰州 730000; 2. 河南中医学院药学院, 河南 郑州 450000
  • 收稿日期:2010-05-20 修回日期:2010-07-20 出版日期:2010-09-28 发布日期:2010-09-28
  • 通讯作者: 张海霞,博士,教授.
  • 基金资助:

    国家自然科学基金项目(No. 20775029).

Quantitative structure-retention relationship model of organic compounds on comprehensive two-dimensional gas chromatography by heuristic method

JI Yongsheng1,2, XIA Binbin1, LUAN Feng1, ZHANG Xiaoyun1, ZHANG Haixia1*   

  1. 1. College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, China; 2. College of Pharmacy, Henan University of Traditional Chinese Medicine, Zhengzhou 450000, China
  • Received:2010-05-20 Revised:2010-07-20 Online:2010-09-28 Published:2010-09-28

PDF

448

被引次数

9

摘要： 采用半经验量子化学PM3的方法计算出130个有机化合物的描述符,用启发式方法分别对化合物在全二维气相色谱的3支色谱柱上的保留值建立了相应的定量结构-保留相关模型,并对模型进行了检验。所建模型呈现较好的线性,相关系数的平方(R2)均大于0.88,标准偏差（S）均小于0.105,留一法交互检验的相关系数的平方(R2cv)与所建模型的R2相当,说明模型具有良好的稳定性。化合物的预测结果显示所建模型有较准确的预测能力。

关键词: 定量结构-保留相关, 启发式方法, 全二维气相色谱, 有机化合物

Abstract: The descriptors of organic compounds were calculated by means of semi-empirical PM3 method and the quantitative structure-retention relationship model of organic compounds on three columns of comprehensive two-dimensional gas chromatography were set by heuristic method. The good stability and predictive power of the multi-linear model were tested and the results showed the model had good linear relationships with all squared correlation coefficients more than 0.88 and each standard deviation less than 0.105. The leave-one-out cross-validated squared correlation coefficients were corresponding with the squared correlation coefficients from the model.

Key words: heuristic method, organic compounds, quantitative structure-retention relationship, comprehensive two-dimensional gas chromatography (GC×GC)