【摘要】 从拓扑指数出发,研究了分子结构与气相色谱程序升温保留指数之间的关系。对所选择的部分分子结构,利用主成分回归(PCR)的相关系数R=0.9998,标准偏差S=9.987,交互检验(leave one out cross-valida-tion)所得标准偏差S=11.17。同时,对同一柱型不同升温速率条件下的保留指数之间的关系、同一升温速率不同柱型条件下保留指数之间的关系进行了初步探讨,建立的模型线性关系明显。更多还原

【Abstract】 The study of quantitative structure-retention relationships(QSRR) is very important in chromatographic field,since retention index,especially the programmed temperature retention indices,is a very useful tool of qualitative analysis for gas chromatography nowadays.The temperatureprogrammed retention indices of some molecules in fuel were collected.With the help of topological descriptors of molecular structures,QSRR model was built by principal component regression(PCR).A regression model with correlation coefficient of 0.9998 and standard deviation of 9.9865 was obtained.The standard deviation of prediction obtained by leave-one-out-cross-validation was 11.1737. The conversion relationship of the retention indices obtained at(different) chromatographic conditions,different columns or(different) ratios of temperature-programmed,was also discussed.更多还原