Quantitative structure–retention relationship study of α-, β 1-, and β 2-agonists using multiple linear regression and partial least-squares procedures

Abstract

A quantitative structure–retention relationship (QSRR) study has been performed for the correlation of the gas chromatographic-mass spectrometry (GC-MS) relative retention times (RRT) of α-, β 1-, and β 2-agonists with their molecular characteristics in order to create models for the prediction of RRT values of unanalyzed molecules. The data structure was investigated by principal component analysis (PCA). Modeling of the RRT of α-, β 1-, and β 2-agonists, as a function of many diverse descriptors, was established by means of the multiple linear regression (MLR) and partial least-squares projections to latent structures (PLS) methods.