Computer-Assisted Studies of Structure-Property Relationships

这项研究是在分析和表面化学的一般领域，以及计算机辅助化学的子领域。这项研究的重点集中在五个相互关联的领域：1)新的分子结构描述符的发展，2)模式识别和多元分析方法应用于化学问题的新进展，3)层析中定量结构-保留关系的发展，4)碳13核磁共振波谱模拟，5)生物样品毛细管色谱实验中复杂分析数据的解释。这项研究旨在开发用于化学分析的新的计算机算法。这些算法将被用于预测分子的性质，特别是在层析和核磁共振领域。

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.