脂肪醇气相色谱保留值的拓扑指数法  

Topological Indices of Gas Chromatographic Retention Indices for Aliphatic Alcohols

作　　者：李鸣建[1] 冯长君[2] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006 [2]徐州师范大学化学系,江苏徐州221116

出　　处：《石油化工高等学校学报》2006年第1期28-33,共6页Journal of Petrochemical Universities

基　　金：江苏省高校自然科学基金项目(02KJB150008)

摘　　要：定量结构-色谱保留指数相关性(QSRR)方法已成为色谱领域中的有用工具,用于解释与预测各种物质的色谱行为。计算了35种脂肪醇的两类拓扑指数值,其一是基于原子类型特征的电性拓扑状态指数(En),其二是自分子拓扑图的邻接矩阵衍生的分子连接性指数(MCI)。这些拓扑指数被用于关联25种脂肪醇的色谱保留指数,经向后逐步回归与偏最小二乘法,建立了7个RIk与1Xvp,E5的最佳方程。它们的相关系数均在0.994以上,平均估算误差接近实验误差,并通过Jackknife的逐一剔除法证明有良好的可靠性与稳定性。结果表明,这些模型能够解释脂肪醇气相色谱保留指数的递变规律。Quantitative structure retention relationships （QSRR）have been demonstrated to be a powerful tcol in chromatography, which have been used to explain and predict the chromatographic behavior of various classes of substances. On the basis of the characteristics of atomic types, electrotopological state indices （En） was calculated for 35 aliphatic alcohols. At the .same time, the molecule connectivity indice（MCl） was calculated based on the adjacency matrix derivation of molecular topology for these. MCI and En were developed for researching on gas chromatography retention indices（ RIk ）of 25 types of aliphatic alcohols. 7 equations of optimal relationships between RIk and ^1Xp^v, E5 were obtained with these topological indices by using back stepwise and partial legist squares （PLS）. The bivariate correlation coefficients are more than 0. 994 and the average errors of the models are similar to the experimental ones. These models were checked by leave- one- out method of Jackknife. The results indicate that the built models are reliable and stable with high prediction quality. These models can better explain the change rules of gas chromatography retention indices for the aliphatic alcohols.

关 键 词：脂肪醇 气相色谱保留指数 连接性指数 电性拓扑状态指数 定量结构-色谱保留指数相关性 

分 类 号：O6-051[理学—化学] O623.411