The Use of Raman Spectroscopy and Methods of Quantum Chemistry for Assessing the Relative Concentration of Triglycerides of Oleic and Linoleic Acids in a Mixture of Olive Oil and Sunflower Seed Oil
- Authors: Berezin K.V.1, Dvoretskii K.N.2, Chernavina M.L.1, Novoselova A.V.1, Nechaev V.V.3, Antonova E.M.4, Shagautdinova I.T.4, Likhter A.M.4
-
Affiliations:
- Saratov State University
- Saratov State Medical University
- Saratov State Technical University
- Astrakhan State University
- Issue: Vol 125, No 3 (2018)
- Pages: 311-316
- Section: Spectroscopy and Physics of Atoms and Molecules
- URL: https://ogarev-online.ru/0030-400X/article/view/165782
- DOI: https://doi.org/10.1134/S0030400X18090059
- ID: 165782
Cite item
Abstract
The Raman spectra of five samples of sunflower seed oil and five samples of cold-pressed olive oil of various brands are recorded in the range of 500–2000 cm–1. Within the framework of the B3LYP/6-31G(d)/6-31G(d,p)/6-31+G(d,p)/6-311G(d)/6-311G(d, p)/6-311+G(d,p) methods, the structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic) are constructed, and also within the framework of the B3LYP/6-31G(d) method, the structural models of triglycerides of the first four of the above acids are obtained. The vibrational wavenumbers and intensities in the IR and Raman spectra are calculated. The Raman spectra of olive oil and sunflower seed oil were simulated by using the supermolecular approach. We investigated the dependence of the relative intensity of the vibrational bands νexp = 1660 and 1445 cm–1 on the concentration of triglycerides in oils of oleic and linoleic acids and the dependence of the intensity of these bands on the degree of saturation of fatty acids. Experimental and empirical dependences are constructed to estimate the relative concentration of triglycerides of oleic and linoleic acids in a mixture of olive oil and sunflower seed oil. The applicability of the density functional theory together with the vibrational spectroscopy for the identification of mixtures of vegetable oils is discussed.
About the authors
K. V. Berezin
Saratov State University
Email: dcn@yandex.ru
Russian Federation, Saratov, 410012
K. N. Dvoretskii
Saratov State Medical University
Author for correspondence.
Email: dcn@yandex.ru
Russian Federation, Saratov, 410012
M. L. Chernavina
Saratov State University
Email: dcn@yandex.ru
Russian Federation, Saratov, 410012
A. V. Novoselova
Saratov State University
Email: dcn@yandex.ru
Russian Federation, Saratov, 410012
V. V. Nechaev
Saratov State Technical University
Email: dcn@yandex.ru
Russian Federation, Saratov, 410054
E. M. Antonova
Astrakhan State University
Email: dcn@yandex.ru
Russian Federation, Astrakhan, 414056
I. T. Shagautdinova
Astrakhan State University
Email: dcn@yandex.ru
Russian Federation, Astrakhan, 414056
A. M. Likhter
Astrakhan State University
Email: dcn@yandex.ru
Russian Federation, Astrakhan, 414056
Supplementary files
