Structural characterization and chromatographic retention time simulation for some aliphatic carboxylic acids

Abstract

Molecular structural descriptors (MVEIs) are developed from the molecular vertex electronegativity interaction, and the molecular structures of 43 organic acids are characterized. Two quantitative structure-retention relationship models are built up by the multiple linear regression and the partial least squares regression. The correlation coefficients (R) of the two models are 0.990 and 0.988, and the standard deviations of them are 2.935 and 3.024, respectively. Then the two models are evaluated by the leave-one-out cross-validation and the correlation coefficients (R_CV) are 0.985 and 0.976, the standard deviations are 3.527 and 3.628, respectively. It is confirmed that MVEIs are largely dependent on the properties of the organic molecules.