Study And Application On The Relationship Between Gas Chromatography Retention Index And Structure Parameters

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 .