Quantitative structure–retention relationship study of α-, β1-, and β2-agonists using multiple linear regression and partial least-squares procedures Original Research Article

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-, β1-, and β2-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-, β1-, and β2-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.