One-Pot Analysis: a New Integrated Methodology for Determination of TAG and FA Determination through LC/MS and in-silico Saponification

Abstract

Vegetable oils differ significantly for their lipid profile and are mainly constituted by triacylglycerols (TAGs). These are esters formed bonding glycerol to three fatty acids (FAs). To the best of our knowledge, FA and TAG profiles in oils and fats are obtained using at least two different experimental techniques. In particular, FA determination requires elaborated procedures for sample preparation and analyte derivatization. In this work, we propose a one-pot analysis able to determine both TAG and FA contents of edible oils, using experimental data obtained from a simple liquid chromatography/mass spectrometry determination of TAGs. This experimental procedure is followed by an in silico saponification process, carried out using a purposely developed software (Tag-Check), able to produce the requested FA profiles. The in silico saponification procedure has been applied on experimental TAG composition data of several vegetable oils, showing always a good agreement with FA profiles obtained by traditional hydrolysis-GC/FID determination of FA methyl esters. The procedure and related software have been further tested by processing literature data reported for TAG in a series of edible oils. Results evidenced the reliability of the in silico saponification approach and its usefulness for checking TAG data results.