The use of an optimized RP-HPLC system as a molecular probe in QSPR studies of selected lipid classes

The results of this study show that an optimized RP-HPLC system, in conjunc tion with molecular mechanics, can be used as a molecular probe to study bo th configuration and conformation of molecular species of selected phosphol ipid classes. Specifically, for phosphatidylcholine 18:0/16:0, stearic acid is attached to the sn-1 position and palmitic acid is attached to the sn-2 position of the glycerol backbone, for phosphatidylcholine with two monoun saturated fatty acids, the monounsaturated fatty acid attached to the sn-1 position can fold itself backwards on itself, thus allowing van der Waals i nteraction. Furthermore, it was found in the retention modelling that confi gurational descriptors alone did not suffice but had to be augmented with c onformational descriptors Nonlinearities were also detected, which could be handled by using a hybrid neural network-PLS regression strategy.