Computer-Assisted Studies of Structure-Property Relationships

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This research is in the general area of analytical and surface chemistry and in the subfield of computer-aided chemistry. The focus of this research is in five interrelated areas: 1) the development of new molecular structure descriptors, 2) new developments in pattern recognition and multivariate analysis methods as applied to chemical problems, 3) development of quantitative structure-retention relationships (QSRR) in chromatography, 4) carbon thirteen nuclear magnetic resonance spectral simulation, and 5) interpretation of complex analytical data from capillary column chromatographic experiments of biological samples. This research is designed to develop new computer algorithms for chemical analysis. These algorithms will be used to predict properties of molecules, particularly in the areas of chromatography and nuclear magnetic resonance.