色谱

色谱

• 研究论文 • 上一篇    下一篇

烷基苯酚类化合物的气相色谱保留值与其结构参数的定量关系

阮晓芳1,张瑞生1,2,姚小军1,刘满仓1,范波涛3

  

  1. 1.College of Chemistry &Chemical Engineering, Lanzhou University, Lanzhou 730000, China;
    2.School of Information Science &Engineering, Lanzhou University, Lanzhou 730000, China;
    3.ITODYS, University Paris 7-Denis Diderot, Paris 75005, France
  • 收稿日期:2006-06-29 修回日期:2006-11-16 出版日期:2007-03-30 发布日期:1985-12-25
  • 通讯作者: 阮晓芳

Quantitative Relationship Between Gas Chromatographic
Retention Time and Structural Parameters of Alkylphenols

RUAN Xiaofang1, ZHANG Ruisheng1,2, YAO Xiaojun1, LIU Mancang1, FAN Botao3   

  1. 1.College of Chemistry &Chemical Engineering, Lanzhou University, Lanzhou 730000, China;
    2.School of Information Science &Engineering, Lanzhou University, Lanzhou 730000, China;
    3.ITODYS, University Paris 7-Denis Diderot, Paris 75005, France
  • Received:2006-06-29 Revised:2006-11-16 Online:2007-03-30 Published:1985-12-25

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摘要：

计算了44个烷基苯酚类化合物的组成、拓扑、几何、静电和量子化学等结构参数,运用启发式方法对这些结构参数进行筛选,得到了含3个变量的化合物的定量结构与色谱保留值的线性关系模型,同时以这3个变量作为支持向量机模型的输入变量建立非线性回归模型。两种方法的相关系数(R2 )分别为0.98和0.92,相应的均方根误差分别是0.99和2.77。通过对两种模型的稳定性和预测能力的比较,发现线性模型能够更好地反映烷基苯酚的气相色谱保留值与其结构参数之间的定量关系。在已知烷基苯酚类化合物结构参数的情况下,线性回归模型更有助于它们的色谱分析。

关键词: 定量关系, 结构参数, 启发式方法 , 色谱保留值, 烷基苯酚, 支持向量机

Abstract:

Alkylphenols are a group of permanent pollutants in the environment and could adversely disturb the human endocrine system. It is therefore important to effectively separate and measure the alkylphenols. To guide the chromatographic analysis of these compounds in practice, the development of quantitative relationship between the molecular structure and the retention time of alkylphenols becomes necessary. In this study, topological, constitutional, geometrical, electrostatic and quantum-chemical descriptors of 44 alkylphenols were calculated using a software, CODESSA, and these descriptors were pre-selected using the heuristic method. As a result, three-descriptor linear model (LM) was developed to describe the relationship between the molecular structure and the retention time of alkylphenols. Meanwhile, the non-linear regression model was also developed based on support vector machine (SVM) using the same three descriptors. The correlation coefficient (R2) for the LM and SVM was 0.98 and 0.92, and the corresponding root-mean-square error was 0.99 and 2.77, respectively. By comparing the stability and prediction ability of the two models, it was found that the linear model was a better method for describing the quantitative relationship between the retention time of alkylphenols and the molecular structure. The results obtained suggested that the linear model could be applied for the chromatographic analysis of alkylphenols with known molecular structural parameters.

Key words: alkylphenols, heuristic method , quantitative relationship, structural parameters, support vector machine, chromatographic retention times