Topological Indices of Gas Chromatographic Retention Indices for Aliphatic Alcohols
Ming Li · Journal of Petrochemical Universities · 2006
Quantitative structure-retention relationships (QSRR)have been demonstrated to be a powerful tool 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(E_n) was calculated for 35 aliphatic alcohols.At the same time,the molecule connectivity indice(MCI) was calculated based on the adjacency matrix derivation of molecular topology for these. MCI and E_n were developed for researching on gas chromatography retention indices(RI_k)of 25 types of aliphatic alcohols.7 equations of optimal relationships between RI_k and ~1 X~v_p,E_5 were obtained with these topological indices by using back stepwise and partial least 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.