材料期刊网

以一种拟原子的方式处理多氯代二苯并呋喃(PCDFs)异构体中的苯环，将PCDFs异构体中的原子或基团分为3类，即：氯原子(Cl)(记为“1”)，氧原子(O)(记为“2”)及拟原子(B)(记为“3”)。在烷烃分子距边矢量的基础上，提出一种以基团为基准的分子距离边数矢量(μ矢量)，借助多元线性回归方法分别建立了多氯代二苯并呋喃在不同色谱柱上的色谱保留指数与表征其结构的μ矢量间的定量结构-色谱保留关系（QSRR）相关模型。各样本总体所建模型的相关系数均在0.98以上。为检验模型的稳定性和预测能力，还进行了留一法交互校验，交互检验的相关系数均在0.97以上。结果表明：所提出的新的分子距离边数矢量具有结构选择性高、性质相关性好以及计算简便等优点。所建QSRR模型复相关系数高、稳定性好、预测能力强。

By taking phenyl as a pseudo atom, there are three types of atom in the polychlorinated dibenzofuran(PCDF) molecule, being chlorine atom, oxygen atom and pseudo atom. The chemical structure of PCDF congeners is depicted by a novel molecular distance-edge vector（VMDE,μ in short）, developed in our laboratory, which consists of the modified VMDE parameters based on the identical group as a pseudo atom instead of a traditional atom. Furthermore quantitative structure-retention relationships (QSRR) between the new μ vector and gas chromatographic (GC) retention behavior of PCDFs are generated by multiple linear regression method for various stationary phases. Four models, each of which is constructed by using all sample sets, with high correlation coefficient, r>0.98, are developed for three columns (DB-5, SE-54, OV-101). In order to test the equation stability and prediction ability of each model, it is essential to perform a cross validation (CV) procedure. Satisfactory CV results have been obtained by using one external predicted sample every time with high correlation coefficients, r>0.97. These results show that the new μ vector has high structural selectivity and good property relativity, and it is easy to calculate the μ vector. And the QSRR models have high relative coefficients, good stability and good predictability.