Chemometric approaches in calibration experiments of trilinolenoylglycerol by liquid chromatography ion-trap mass spectrometry

The article presents a comprehensive account of the application of chemometric approaches to determine the factors that influence the tri-α-linolenoylglycerol (TALG) ammoniated adduct signal m/z 890.6 in an ion-trap mass spectrometer coupled to a liquid chromatograph and the estimation of different sources of errors involved in TALG calibration experiments. It was found that by using experimental design, the influence of the nebulizer pressure on the analytical signal is less pronounced than the influence of the drying gas flow and the chromatographic flow rate. The results revealed that without using tandem mass or atmospheric pressure chemical ionization, it is possible to fragment the TALG backbone and obtain the free α-linolenic acid by varying the drying gas flow and using an electrospray interface. The error decomposition approach revealed that the preparation error was 26 times higher than the instrumental error.