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.
Similar content being viewed by others
References
E. C. Lopez-Diez, G. Bianchi, and R. Goodacre, J. Agric. Food Chem. 51, 6145 (2003). doi 10.1021/jf034493d
R. M. El-Abassy, P. Donfack, and A. Materny, J. Raman Spectrosc. 40, 1284 (2009). doi 10.1002/jrs.2279
V. Baeten and R. Aparicio, Biotechnol. Agron. Soc. Environ. 4, 196 (2000).
X. Zhang, M. Zou, X. Qi, F. Liu, C. Zhang, and F. Yin, J. Raman Spectrosc. 42, 1784 (2011). doi 10.1002/jrs.2933
H. Yang, J. Irudayaraj, and M. M. Paradkar, Food Chem. 93, 25 (2005). doi 10.1016/j.foodchem. 2004.08.039
B. Bernuy, M. Meurens, E. Mignolet, C. Turu, and Y. Larondelle, J. Agric. Food Chem. 57, 6524 (2009). doi 10.1021/jf9003237
M. Meurens, V. Baeten, S. H. Yan, E. Mignolet, and Y. Larondelle, J. Agric. Food Chem. 53, 5831 (2005). doi 10.1021/jf0480795
O. Abbas, J. A. Fernandez Pierna, R. Codony, C. von Holst, and V. Baeten, J. Mol. Struct. 924–926, 294 (2009). doi 10.1016/j.molstruc.2009.01.027
M. Motoyama, M. Ando, K. Sasaki, I. Nakajima, K. Chikuni, K. Aikawa, and H. O. Hamaguchi, Food Chem. 196, 411 (2016). doi 10.1016/j.foodchem. 2015.09.043
R. M. El-Abassy, P. J. Eravuchira, P. Donfack, B. von der Kammer, and A. Materny, Vibrat. Spectrosc. 56, 3 (2011). doi 10.1016/j.vibspec.2010.07.001
Codex Alimentarius. Fats, Oils and Related Products (Food Agricult. Organization, Rome, 2001).
K. V. Berezin, M. L. Chernavina, A. V. Novoselova, I. T. Shagautdinova, A. M. Likhter, and K. N. Dvoretskii, Opt. Spectrosc. 123, 495 (2017). doi 10.1134/S0030400X17090089
https://doi.org/roscontrol.com/category/produkti/rastitelnoe_maslo/.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian03, Revision B.03 (Gaussian03 Inc., Pittsburgh PA, 2003).
A. B. Faifel’, K. V. Berezin, and V. V. Nechaev, in Problems of Optical Physics (Kolledzh, Saratov, 2003), p. 74 [in Russian].
K. V. Berezin, T. V. Krivokhizhina, and V. V. Nechaev, Opt. Spectrosc. 97, 530 (2004). doi 10.1134/1.1813693
K. V. Berezin, V. V. Nechaev, and T. V. Krivokhizhina, Opt. Spectrosc. 94, 357 (2003). doi 10.1134/1.1563679
K. V. Berezin, A. M. Likhter, I. T. Shagautdinova, M. L. Chernavina, and V. V. Nechaev, in Problems of Optical Physics and Biophotonics (Novyi Veter, Saratov, 2016), p. 95 [in Russian].
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © K.V. Berezin, K.N. Dvoretskii, M.L. Chernavina, A.V. Novoselova, V.V. Nechaev, E.M. Antonova, I.T. Shagautdinova, A.M. Likhter, 2018, published in Optika i Spektroskopiya, 2018, Vol. 125, No. 3, pp. 297–303.
Rights and permissions
About this article
Cite this article
Berezin, K.V., Dvoretskii, K.N., Chernavina, M.L. et al. 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. Opt. Spectrosc. 125, 311–316 (2018). https://doi.org/10.1134/S0030400X18090059
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0030400X18090059