Application Of Computer Technology In The Research Of QSPR/QSAR And Gasoline Properties

Computer technology has been widely used in chemistry. It has greatly improved chemical research and chemical industry. This thesis described the application of computer technology in QSPR/QSAR research and gasoline.Quantitative structure-property/activity relationships (QSPR/QSAR) studies are important research topics in computational chemistry. They have been widely used for the prediction of various physicochemical properties and biological activities of organic compounds by using different statistical methods and various kinds of molecular descriptors.Gasoline is one of the most desired products of the petroleum industry. It is a multi-component or complex mixture that may comprise of several hundred hydrocarbons. It actually varies from refinery to refinery and there is not such a thing as a single criterion that can characterize gasoline purity and quality in general.A brief description of the QSPR/QSAR principle, research process and status was given in Chapter 1, and among them we gave an emphasis on the methods of model building. This paper also described methods for determining major characteristic parameters and octane number of gasoline.Chapter 2 described the application of automated software for graphical user interface (GUI) in QSPR/QSAR research. This chapter described the principle and method of optimizing molecular structures and calculating molecular descriptors automatically by using automated software for GUI for researcher. It provided a method of carrying on QSPR/QSAR research for researcher much more quickly and accurately.A method for determining major characteristic parameters of gasoline by gas chromatography was developed to identify the individual hydrocarbons in gasoline in chapter 3. It described the process of building the database that includes retention time,correction factor,number of carbon and hydrogen of hydrocarbon. A program has been developed to quickly and exactly analyze characteristic parameters of gasoline. This chapter also described determining octane number of gasoline by gas chromatography. It built a model of determining octane number of gasoline with characteristic parameters of chromatography by using linear regression.