Estimation of stereospecific fatty acid distribution in vegetable oils from liquid chromatography data

The fatty acid distribution in triacylglycerols (TG), the major components of vegetable oils, affects the physical properties of oils and their physiological effects as components of the human diet. A computational scheme is proposed for estimating the stereospecific distribution of fatty acids in TG on the basis of the data from HPLC analysis, using a model for TG synthesis. A new model for the synthesis is proposed which, in contrast to the widely used model published independently by Vander Wal and Coleman, enables us to simulate the asymmetrical fatty acid distribution at the sn‐1 and sn‐3 stereochemical positions. The computational scheme combined with either literature models or the new model was validated by its application to several TG profiles and comparison of the resulting fatty acid distribution at stereochemical positions with experimental data from the literature. The stereospecific composition of TG was calculated using the new model for nine vegetable oils.