title: Near and mid infrared spectroscopy and multivariate data analysis in studies of oxidation of edible oils.
abstract: Infrared spectroscopic techniques and chemometric methods were used to study oxidation of olive, sunflower and rapeseed oils. Accelerated oxidative degradation of oils at 60°C was monitored using peroxide values and FT-MIR ATR and FT-NIR transmittance spectroscopy. Principal component analysis (PCA) facilitated visualization and interpretation of spectral changes occurring during oxidation. Multivariate curve resolution (MCR) method found three spectral components in the NIR and MIR spectral matrix, corresponding to the oxidation products, and saturated and unsaturated structures. Good quantitative relation was found between peroxide value and contribution of oxidation products evaluated using MCR--based on NIR (R(2) = 0.890), MIR (R(2) = 0.707) and combined NIR and MIR (R(2) = 0.747) data. Calibration models for prediction peroxide value established using partial least squares (PLS) regression were characterized for MIR (R(2) = 0.701, RPD = 1.7), NIR (R(2) = 0.970, RPD = 5.3), and combined NIR and MIR data (R(2) = 0.954, RPD = 3.1).
authors.affiliation: Faculty of Commodity Science, Poznań University of Economics, al. Niepodległości 10, 61-875 Poznań, Poland.
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Wójcicki
authors.affiliation: Universidade do Algarve, FCT, DQF, and CIQA, Campus de Gambelas, Faro 8005-139, Portugal.
authors.forename: Igor
authors.initials: I
authors.lastname: Khmelinskii
authors.affiliation: Faculty of Chemistry, Adam Mickiewicz University in Poznan, Umultowska 89b, 61-614 Poznań, Poland.
authors.forename: Marek
authors.initials: M
authors.lastname: Sikorski
authors.affiliation: Faculty of Commodity Science, Poznań University of Economics, al. Niepodległości 10, 61-875 Poznań, Poland. Electronic address: ewa.sikorska@ue.poznan.pl.
authors.forename: Ewa
authors.initials: E
authors.lastname: Sikorska
mesh_terms: D002138:Calibration; D005229:Fatty Acids, Monounsaturated; D005504:Food Analysis / Q000379:methods*; D016018:Least-Squares Analysis; D015999:Multivariate Analysis; D000069463:Olive Oil / Q000032:analysis* / Q000737:chemistry; D010084:Oxidation-Reduction; D010545:Peroxides / Q000032:analysis; D010938:Plant Oils / Q000032:analysis* / Q000737:chemistry; D025341:Principal Component Analysis; D000074262:Rapeseed Oil; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D019265:Spectroscopy, Near-Infrared / Q000379:methods*; D000074242:Sunflower Oil
chemical_list: D005229:Fatty Acids, Monounsaturated; D000069463:Olive Oil; D010545:Peroxides; D010938:Plant Oils; D000074262:Rapeseed Oil; D000074242:Sunflower Oil
keywords: Chemometrics; Infrared; Olive oil; Rapeseed oil; Spectroscopic techniques; Sunflower oil