【作者】 寇建仁；

【导师】 张生万；

【作者基本信息】 山西大学 ， 应用化学， 2006， 硕士

【摘要】 化学是一门实践性较强的学科。其研究内容包括物质的组成、结构、性质及其相互关系的变化规律。目前数以万计的新分子不断涌现,仅凭常规的实验测试手段来获取化合物性能/性质的方法已不能满足化学家的需要,因此进行各种化合物定量结构与性能/性质关系(QSAR/QSPR)的研究就具有一定的价值。作为QSAR/QSPR的一个分支——定量结构—色谱保留行为关系(QSRR)的研究,越来越引起相关学科科技人员的重视,尤其是保留指数模拟和预测倍受化学工作者关注。所以化合物结构参数与其气相色谱保留指数关系的研究工作逐年上升,但是上述工作大多集中于对同一固定相、同一温度下保留指数的预测,使其应用范围受到一定的限制。 本论文从化合物的分子结构、色谱分离机制入手,结合脂肪族化合物的色谱特征,利用化学计量学方法,构建了脂肪族化合物(烷、烯、炔、醛、酮、酯、醇、醚)的气相色谱保留指数预测模型,并经验证取得令人满意的结果。主要完成了以下几方面的工作: 1.构建了脂肪烃类化合物气相色谱保留指数(RI)与其结构参数及柱温、固定相参数的理论模型:RI=a+b~0Q+c~1Q+dMHSI-eN+fCP+gT,并以此计算了1742个烃类化合物(烷、烯、炔等)样本集气相色谱保留指数(RI),计算值与实验值基本一致。 2.构建了含氧化合物气相色谱保留指数(RI)与其结构参数及柱温、更多还原

【Abstract】 Chemistry is a more practical subject. Its study content includes composition, structure, property of substance and change-law of their interdependence. Now, thousands of new moleculars have occurred. It is not satisfied with chemists to gain the activity/property of compounds by the means of conventional experimental methods. Thus, it is worthy of being studied the Quantitative Structure-Activity/Property Relationship(QSAR/QS PR). As a branch of QSAR/QSPR — Quantitative Structure-Retention Relationship(QSRR), it has become more and more being concerned and studied by many scientists, especially in simulation and prediction of retention index. So, the research work is on rising. Though there are quantities of researches about compounds structure parameters and gas chromatography retention index, mostly centralize in the same polarity stationary phases at one temperature, researches about the prediction of compounds on different polarity stationary phases at different temperatures at the same time are nearly reported.The thesis began with molecular structure of compounds, based on the theory of chromatography separation, used by the chemometrics method , deduced the theory models of simulating the gas chromatography retention index about partly aliphatic compounds (alkane, alkene, alkine, aldehyde,ketone, ester, alcohol, ether). And the models gave satisfying results through test. Listed below is an outline of this work:1. The theory model of simulating the retention index about hydrocarbon compounds was deduced: RI=a+b~0Q+c~1Q+dMHSI-eN+fCP+gT. And 1742 number retention index of hydrocarbon compounds data samples were simulated by this, calculated values are basically agreement with experimental values.2. The theory model of simulating the retention index about oxygenic compounds was deduced: RI-a+b~0Q+cSox+dCP+eT. And we proved its rationality by 849 retention index values of oxygenic compounds data samples.3. The theory model of simulating the retention index about about sulfides compounds was deduced: RI= a+b~0Q+c~1Q+dCP+eT. And we proved its rationality by 366 retention index values of sulfides compounds data samples.The above mathematic models not only clarify the relation between gas chromatography retention index of compounds and its molecular structural information, polarity stationary phases and column temperature, but also provide a new method which is used to calculate and predict the retention index of organic compounds on different polarity stationary phases at different temperatures at the same time .更多还原