Chromatographic Properties of Fatty Acid Methyl Esters as a Function of Initial Analysis Temperature and Column Heating Rate

This dataset comprises 400 gas chromatography-mass spectrometry (GC-MS) chromatograms, recorded in total ion current mode, of a test mixture containing 38 fatty acid methyl esters (FAMEs). The mixture contains saturated (8:0–24:0), monounsaturated (14:1–24:1), di- and polyunsaturated (18:2–22:6) fatty acids, including positional isomers of the double bonds. Chromatograms were acquired on a highly polar HP-88 capillary column under both isothermal and temperature-programmed (linear heating) conditions, utilizing two carrier gas control modes: constant helium flow (1 mL/min) and constant pressure (30 psi). This dataset facilitates the selection of optimal parameters for the efficient separation of FAME mixtures. Furthermore, it can be utilized to develop analytical methods for identifying individual fatty acids using instrumentation lacking a mass spectrometric detector, and to construct models describing the relationships between the chromatographic properties of FAMEs and their molecular structures—specifically, acyl chain length and the number and position of double bonds.