title: Mathematical method for the prediction of retention times of fatty acid methyl esters in temperature-programmed capillary gas chromatography.
abstract: An accurate method for identification of fatty acids in complex mixtures analyzed by temperature-programmed capillary gas chromatography is described. The method is based on a mathematical approach using regression curves obtained by plotting the relative retention times of fatty acid methyl esters (FAMEs) analyzed in isothermal and gradient temperature conditions. The method was applied to a complex biological sample (human milk), and it was possible to identify 64 fatty acids, including branched-chain and other fatty acids for which reference standards were not readily available. The identities of the majority of the peaks were confirmed by mass spectrometry. The relative residuals and the relative differences between estimated and measured relative retention times of individual FAMEs varied from 0.03 to 3.15% and from 0.0 to 2.9%, respectively. The method is useful for identification of fatty acids in routine analysis.
authors.affiliation: Laboratório de Bioquímica Nutricional e de Alimentos, Dep. Bioquímica, Inst. Química, Universidade Federal do Rio de Janeiro, C.T. Bloco A, Lab. 528, Ilha do Fundão, CEP 21949-900, Rio de Janeiro, R.J., Brazil.
authors.forename: Alexandre G
authors.initials: AG
authors.lastname: Torres
authors.forename: Nádia M F
authors.initials: NM
authors.lastname: Trugo
authors.forename: Luiz C
authors.initials: LC
authors.lastname: Trugo
mesh_terms: D002849:Chromatography, Gas / Q000379:methods*; D004952:Esters / Q000032:analysis; D005227:Fatty Acids / Q000032:analysis* / Q000737:chemistry*; D008401:Gas Chromatography-Mass Spectrometry; D006801:Humans; D013058:Mass Spectrometry; D008433:Mathematics; D008745:Methylation; D008895:Milk, Human / Q000737:chemistry; D013696:Temperature
chemical_list: D004952:Esters; D005227:Fatty Acids