title: Rapid Prediction of Fatty Acid Content in Marine Oil Omega-3 Dietary Supplements Using a Portable Fourier Transform Infrared (FTIR) Device and Partial Least-Squares Regression (PLSR) Analysis.
abstract: Using a portable field device, a Fourier transform infrared spectroscopy (FTIR) and partial least-squares regression (PLSR) method was developed for the rapid (<5 min) prediction of major and minor fatty acid (FA) concentrations in marine oil omega-3 dietary supplements. Calibration models were developed with 174 gravimetrically prepared samples. These models were tested using an independent validation set of dietary supplements. FAs analyzed included eicosapentaenoic acid (EPA) and docosahexaenoic acid (DHA); the sums of saturated, branched-chain, and monounsaturated FAs; and n-6, n-4, n-3, n-1, and trans polyunsaturated FA. The spectral ranges 650-1500 or 650-1500 and 2800-3050 cm-1provided reliable predictions for FA components in 34 neat oil products: standard error of prediction, 0.73-1.58%; residual predictive deviation, 6.41-12.6. This simple, nondestructive quantitative method is a rapid screening tool and a time and cost-saving alternative to gas chromatography for verifying label declarations and in quality control.
authors.affiliation: Center for Food Safety and Applied Nutrition, Office of Regulatory Science, U.S. Food and Drug Administration , 5001 Campus Drive, College Park, Maryland 20740 United States.
authors.forename: Sanjeewa R
authors.initials: SR
authors.lastname: Karunathilaka
authors.affiliation: Center for Food Safety and Applied Nutrition, Office of Regulatory Science, U.S. Food and Drug Administration , 5001 Campus Drive, College Park, Maryland 20740 United States.
authors.forename: Magdi M
authors.identifier: http://orcid.org/0000-0003-3366-712X
authors.initials: MM
authors.lastname: Mossoba
authors.affiliation: Center for Food Safety and Applied Nutrition, Office of Regulatory Science, U.S. Food and Drug Administration , 5001 Campus Drive, College Park, Maryland 20740 United States.
authors.forename: Jin Kyu
authors.initials: JK
authors.lastname: Chung
authors.affiliation: Joint Institute for Food Safety and Applied Nutrition, University of Maryland , 5201 Campus Drive, Patapsco Building Suite 2134, College Park, Maryland 20742-6730, United States.
authors.forename: Ermias A
authors.initials: EA
authors.lastname: Haile
authors.affiliation: Center for Food Safety and Applied Nutrition, Office of Regulatory Science, U.S. Food and Drug Administration , 5001 Campus Drive, College Park, Maryland 20740 United States.
authors.forename: Cynthia T
authors.initials: CT
authors.lastname: Srigley
mesh_terms: D019587:Dietary Supplements / Q000032:analysis*; D005227:Fatty Acids / Q000737:chemistry*; D015525:Fatty Acids, Omega-3 / Q000737:chemistry*; D005395:Fish Oils / Q000737:chemistry*; D016018:Least-Squares Analysis; D017550:Spectroscopy, Fourier Transform Infrared / Q000295:instrumentation / Q000379:methods*
chemical_list: D005227:Fatty Acids; D015525:Fatty Acids, Omega-3; D005395:Fish Oils
keywords: DHA; EPA; FTIR spectroscopy; chemometrics; marine oil dietary supplements; omega-3 polyunsaturated fatty acids