G. Robertsson et al., The use of an optimized RP-HPLC system as a molecular probe in QSPR studies of selected lipid classes, CHROMATOGR, 47(11-12), 1998, pp. 643-648
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.