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以色谱热力学理论为基础,选择影响化合物色谱保留的分子结构和性质描述符号,共选出7个反映分子整体性质的量化、物化参数,即,分子极化率(α),分子偶极矩(μ),分子总的核-核排斥能(CCR),最高占据分子轨道能(E_(homo)),整个分子最正的原子净电荷(q~+),Connolly溶剂已占体积(SEV:Connolly Solvent-Excluded Volume),沸点(Bp)。采用MOPAC2000 V1.3半经验分子轨道化学计算软件包,PM3哈密顿函数算得烷基喹啉的量化及物化参数,通过有进有出的逐步回归分析法,建立在OV-101,Ucon LB-550-X和PEG-20M固定相上烷基喹啉气相色谱的QSRR方程,经预测组的预测结果验证了模型的稳定性和有效性,表明在不同极性固定相上无论是训练组还是预测组,其烷基喹啉保留指数预测值与其实测值之间,均具有较好的线性关系,回归相关系数R~2值均大于0.96。
Based on the theory of chromatographic thermodynamics, seven molecular structure and character descriptors that affect the chromatographic retention of the compounds were selected, and seven quantitative and physicochemical parameters reflecting the overall properties of the molecules were selected, that is, the molecular polarizability (α) and the molecular dipole moment (CCR), Highest occupied molecular orbital energy (E_ (homo)), the most positive net charge (q ~ +) of the whole molecule, the Connolly solvent occupied volume (SEV: Connolly Solvent-Excluded Volume, Boiling Point (Bp). Using the MOPAC2000 V1.3 semi-empirical molecular orbital chemistry calculation package and the PM3 Hamiltonian function, the quantification and physico-chemical parameters of alkylquinoline were calculated and analyzed by step-by-step regression analysis with OV-101, Ucon LB-550 QSRR equation of alkylquinoline gas chromatography on -X and PEG-20M stationary phases, the prediction results of the prediction group verify the stability and validity of the model, indicating that in different polar stationary phases, both the training group and the prediction group , The correlation coefficient between the predicted value of alkyl quinoline retention index and the measured value has a good linear relationship, the regression coefficient R ~ 2 values are greater than 0.96.