摘要
以色谱动力学和热力学理论为基础,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多氯联苯在Apiezon L固定相上的气相色谱保留指数的QSRR方程,并根据所建立的QSRR方程对多氯联苯的色谱保留机理进行了解释.
The descriptors of molecular structure and property were chosen based on dynamical and thermodynamic theory of chromatography. The parameters of quantum and physical chemistry of the polychlorobiphenyl were calculated by PM3 Hamiltonian. The model of quantitative structure-retention relationship（QSRR） of the molecules on Apiezon L stationary phases were established through stepwise regression techniques, which were used to interpret the chromatographic retention mechanism of polychlorobiphenyl.
出处
《大连铁道学院学报》
2006年第4期81-85,共5页
Journal of Dalian Railway Institute
基金
辽宁省教育厅重大基础研究计划项目(2004C016)
关键词
多氯联苯
保留指数
定量结构-保留相关
polychlorobiphenyl
retention index
quantitative structure-retention relationship（QSRR）
