title: Determination of omega-3 fatty acids in fish oil supplements using vibrational spectroscopy and chemometric methods.
abstract: The potential of Fourier transform infrared (FT-IR), near-infrared (NIR), and Raman spectroscopic techniques combined with partial least squares (PLS) regression (PLSR) to predict concentrations of eicosapentaenoic acid (EPA), docosahexaenoic acid (DHA), and total omega-3 fatty acids (n-3 FAs) in fish oil supplements was investigated. FT-IR spectroscopy predicted EPA (coefficient of determination (R(2)) of 0.994, standard error of cross-validation (SECV) of 2.90%, and standard error of prediction (SEP) of 2.49%) and DHA (R(2) = 0.983, SECV = 2.89%, and SEP = 2.55%) with six to seven PLS factors, whereas a simpler PLS model with two factors was obtained for total n-3 FAs (R(2) = 0.985, SECV = 2.73%, and SEP = 2.75%). Selected regions in the NIR spectra gave models with good performances and predicted EPA (R(2) = 0.979, SECV = 2.43%, and SEP = 3.11%) and DHA (R(2) = 0.972, SECV = 2.34%, and SEP = 2.60%) with four to six PLS factors. Both the whole and selected NIR regions gave simple models (two PLS factors) with similar results (R(2) = 0.997, SECV = 2.18%, and SEP = 1.60%) for total n-3 FAs. The whole and selected regions of Raman spectra provided models with comparable results and predicted EPA (R(2) = 0.977, SECV = 3.18%, and SEP = 2.73%) and DHA (R(2) = 0.966, SECV = 3.31%, and SEP = 2.56%) with seven to eight PLS factors, whereas a simpler model (three PLS factors) with R(2) = 0.993, SECV = 2.82%, and SEP = 3.27% was obtained for total n-3 FAs. The results demonstrated that FT-IR, NIR, and Raman spectroscopy combined with PLSR can be used as simple, fast, and nondestructive methods for quantitative analysis of EPA, DHA, and total n-3 FAs. FT-IR and NIR spectroscopy, in particular, have the potential to be applied in process industries during production of fish oil supplements.
authors.affiliation: Department of Chemistry, University of Bergen, P.O. Box 7803, Bergen N-5020 Norway.
authors.forename: Michael Yemane
authors.initials: MY
authors.lastname: Bekhit
authors.forename: Bjørn
authors.initials: B
authors.lastname: Grung
authors.forename: Svein Are
authors.initials: SA
authors.lastname: Mjøs
mesh_terms: D019587:Dietary Supplements / Q000032:analysis*; D015525:Fatty Acids, Omega-3 / Q000032:analysis* / Q000737:chemistry*; D005395:Fish Oils / Q000737:chemistry*; D016018:Least-Squares Analysis; D013057:Spectrum Analysis / Q000379:methods*; D014732:Vibration
chemical_list: D015525:Fatty Acids, Omega-3; D005395:Fish Oils