Quantitative Structure‐Retention Relationship Study of Mercapto‐Compounds by the Method of Dividing the Molecular Structure into Substructure

Abstract

AbstractIn order to investigate the quantitative structure‐retention relationship in gas chromatography (GC) of mercapto‐esters, alcohols, aldehydes, and ketones, the molecular structure RX is divided into two parts, R and X to generate structural parameter. It was proposed that the retention index (RI) is affected by three main factors for mercapto‐compounds: alkyl group R, substituted group X, and interaction between R and X. On the basis of the PEI index previously developed by Cao, the novel total polarizability effect index (TPEI) combining with odd‐even index (OEI) previously developed in our team, were used to predict the RI of mercapto‐compounds. A high quality model (R2=0.9839, s=23.5, F=1432.2) was generated using only calculated descriptors and multiple linear regression techniques. Good results were also obtained for the external data set.