Application of IR Spectroscopy for the Estimation of the Relative Content of Unsaturated Fats in Vegetable Oils

Autor: I. T. Shagautdinova, O. V. Grechukhina, E. M. Antonova, A. V. Novoselova, M. L. Chernavina, K. V. Berezin, V. V. Smirnov, K. N. Dvoretskiy, A. M. Likhter, V. V. Nechaev
Rok vydání: 2020
Předmět:
Zdroj: Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 14:73-80
ISSN: 1819-7094
1027-4510
DOI: 10.1134/s1027451020010048
Popis: The IR spectra of five samples of sunflower seed oils and five samples of cold-pressed olive oil of various brands are registered in the range of 650–3800 cm–1. The structural models of eight fatty acids: oleic, linoleic, palmitic, stearic, alpha-linolenic, arachidonic, eicosapentaenoic and docosahexaenoic, as well as triglycerides of the first four of the above-mentioned acids were constructed using the B3LYP/6-31G(d) methods. The vibrational wave numbers and intensities in the IR spectra are calculated. Using the supermolecular approach, the IR spectra of olive oil and sunflower seed oil were modeled. The dependence of the intensity of the vibration bands with νexp = 914 cm–1 and νexp = 3009 cm–1 on the content of triglycerides of oleic and linoleic acids in oils was studied. The dependence of the intensity of these bands on the saturation degree of fatty acids was studied. Experimental and empirical dependences are constructed in order to estimate the relative content of triglycerides of oleic and linoleic acids in a mixture of olive and sunflower seed oils. The applicability of the density functional theory together with IR spectroscopy is discussed to determine a mixture of vegetable oils.
Databáze: OpenAIRE
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