用拓扑指数研究烷烃及其衍生物色谱保留指数

QSPR 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.本文计算了117种烷烃及其衍生物的两类拓扑指数值:其一是基于原子类型特征的电性拓拓状态指数(En),其二为Kier的分子形状指数(mK).这些拓扑指数被用于关联117种烷烃及其衍生物的色谱保留指数(R.I.),经逐步回归与偏最小二乘法,建立了烷烃、环烷烃、脂肪醇及酮的R.I.与En、mK的4个最佳方程.它们的相关系数均在0.991以上,其计算值与其试验值基本吻合,优于文献结果.结果表明,这些模型能够解释烷烃及其衍生物色谱保留指数的递变规律.

Quantitative Structure-Retention Relationships for Alkane and Its Derivatives Based on Electrotopological State Index and Molecule Shape Index

Quantitative structure-property relationships(QSPR) have been demonstrated to be a powerful tool in chromatography and used to obtain simple models to explain and predict the chromatographic behavior of various classes of compounds.On the basis of the characteristics of atomic types in molecule,Hall's electrotopological state indices(E_n) and Kier's molecule shape index((()~mK)) are calculated for 117 alkanes,cyclanes,aliphatic alcohol,aliphatic ketones.(()~mK) and E_n are developed for research on gas chromatography retention indices(R.I.) of such compounds.With this,4 satisfactory relationships between R.I.and E_n,(()~mK) are abtained by using Stepwise and Partial Least Squares(PLS),and the bivariate correlation coefficients are more than 0.991.The calculated values were in good agreement with experimental data and favorable with literature data.These models can better elucidate the change rules of gas chromatography retention indices for such compounds.