Prediction of gas chromatographic retention of polyunsaturated fatty acid methyl esters

Abstract

Multivariate regression models were applied to predict retention indices as equivalent chain lengths (ECL) for methylene-interrupted polyunsaturated fatty acids. Simple molecular descriptors, the chain length, the number of double bonds and the position of the double bond system, were used as predictors. The merits of different variable combinations were evaluated. For general models, it was necessary to include the distance from the double bond system to both the carbonyl group (Δ-position) and the methyl end of the fatty acid ( n-position). The best accuracy was found for models including higher order terms of Δ and n. For models restricted to n-3 and n-6 isomers, it was not necessary to include the n-position among the variables. The highest residuals for the most accurate models were below 0.06 ECL units, and root mean square error of prediction was below 0.030. The ECL data was achieved by three different temperature programs on a cyanopropyl column.