The prediction of fatty acid structure from selected ions in electron impact mass spectra of fatty acid methyl esters
Publication details
Journal : European Journal of Lipid Science and Technology , vol. 106 , p. 550–560 , 2004
International Standard Numbers
:
Printed
:
1438-7697
Electronic
:
1438-9312
Publication type : Academic article
Links
:
DOI
:
doi.org/10.1002/ejlt.200401013
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Kjetil Aune
Chief Librarian
kjetil.aune@nofima.no
Summary
The possibility of fatty acid identification from ions in the mass region of 50-110 amu in electron impact mass spectra has been studied by application of various multivariate techniques. The focus has mainly been on the prediction of the number of double bonds in methylene-interrupted polyunsaturated fatty acids isolated from marine lipids. The number of double bonds in these fatty acids could be predicted with high accuracy, both by partial least squares regression on all ions in this region, and by multiple linear regressions on selected subsets of 5-6 ions. The subsets with optimal predictive power have been found, and the ability to distinguish between methylene interrupted polyunsaturated fatty acids and other fatty acids have also been evaluated.