Computer-Assisted Studies of Structure-Property Relationships

结构-性能关系的计算机辅助研究

• 批准号: 8815785
• 负责人: Peter Jurs
• 金额: $ 25.59万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-01-01 至 1992-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8815785&HistoricalAwards=false
• 关键词: Computer; Assisted; Studies; Structure; Property

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.

这项研究属于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。本研究的重点是五个相互关联的领域：1）新分子结构描述符的开发，2）应用于化学问题的模式识别和多元分析方法的新发展，3）色谱中定量结构保留关系（QSRR）的发展，4）碳十三核磁共振波谱模拟，5）生物样品毛细管柱色谱实验的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计算机算法。这些算法将用于预测分子的特性，特别是在色谱和核磁共振领域。