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胺类化合物气相色谱保留指数与结构的相关性研究
Correlation Analysis of the Structures and Gas-Liquid Chromatographic Retention Indices of Amines
【摘要】 应用Am指数和引力指数C1对在3种体系下的胺类化合物的气相色谱保留指数和结构进行了相关性研究,并运用最佳子变量集算法和人工神经网法进行了计算分析,在非极性固定相OV-101和极性固定相OV-225和NGA下均获得了比较好的相关模型。
【Abstract】 Quantitative structure-retention relationship(QSRR) was studied for amines to gas-liquid chromatography on three stationary phases of different polarities with the topological indices Am (Am1, Am2, Am3) and gravitational index C1. The algorithm of "Leaps and Bounds" was performed for selection of the variables. And the multi-regression and the quasi-Newton neural networks were employed for the calculation with better results.
【关键词】 拓扑指数;
引力指数;
胺类化合物;
气相色谱保留指数与结构相关性;
【Key words】 Topological indices; gravitational index; amines; quantitative structure-retention relationship;
【Key words】 Topological indices; gravitational index; amines; quantitative structure-retention relationship;
【基金】 国家自然科学基金!29677016
- 【文献出处】 分析化学 ,CHINESE JOURNAL OF ANALYTIEAL CHEMISTRY , 编辑部邮箱 ,2000年02期
- 【分类号】O657.7
- 【被引频次】28
- 【下载频次】134