苯乙酮衍生物气相色谱QSRR及其保留机理研究

Studies on Quantitative Structure-Retention Relationships and the Retention Mechanism for Acetylbenzene Derived Compounds

以色谱热力学理论为基础,选取影响化合物色谱保留的分子结构和性质描述符号,采用MOPAC2000V1.3半经验分子轨道化学计算软件包PM3哈密顿函数算得的量化及物化参数,通过有进有出的逐步回归分析方法建立了苯乙酮衍生物在OV系列固定相上的气相色谱QSRR方程。所建立的多元回归方程相关系数均大于0.99。根据所建立的QSRR方程对苯乙酮衍生物的色谱保留机理进行了解释。

The descriptors of molecular structure and property were chosen based on the thermodynamic theory of chromatography. The parameters of quantum chemistry and physical chemistry of the acetylbenzene derived compounds were calculated by PM3 Hamiltonian. The model of quantitative structure - retention relationship （QSRR） of the molecules on OV series stationary phases were established through stepwise regression techniques, which were used to interpret the chromatographic retention mechanism of acetylbenzene derived compounds. The regression coefficients of all models were larger than 0. 99.