The Use of IR Spectroscopy and Density Functional Theory for Estimating the Relative Concentration of Triglycerides of Oleic and Linoleic Acids in a Mixture of Olive and Sunflower Seed Oils

Optics and Spectroscopy - Infrared spectra of five samples of sunflower seed oil and five samples of cold-pressed olive oil of different brands are recorded in the range of 650–3800...     

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

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 ν_exp = 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.     

The experimental vibrational infrared spectrum of lemon peel and simulation of spectral properties of the plant cell wall

The experimental vibrational IR spectra of the outer part of lemon peel are recorded in the range of 3800–650 cm^–1. The effect of artificial and natural dehydration of the peel on its vibrational spectrum is studied. It is shown that the colored outer layer of lemon peel does not have a noticeable effect on the vibrational spectrum. Upon 28-day storage of a lemon under natural laboratory conditions, only sequential dehydration processes are reflected in the vibrational spectrum of the peel. Within the framework of the theoretical DFT/B3LYP/6-31G(d) method, a model of a plant cell wall is developed consisting of a number of polymeric molecules of dietary fibers like cellulose, hemicellulose, pectin, lignin, some polyphenolic compounds (hesperetin glycoside-flavonoid), and a free water cluster. Using a supermolecular approach, the spectral properties of the wall of a lemon peel cell was simulated, and a detailed theoretical interpretation of the recorded vibrational spectrum is given.

     

Optical Clearing of Human Skin Using Some Monosaccharides in vivo

Optics and Spectroscopy - We present the results of in vivo optical immersion clearing of human skin by aqueous solutions of some immersion agents (ribose, glucose, and fructose monosaccharides and...     

Optical Clearing of Biological Tissues with a Number of Disaccharides

Optics and Spectroscopy - In this paper, we study the interaction of five immersion agents based on solutions of disaccharides (sucrose, maltose, lactose, trehalose, and cellobiose) with collagen...     

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

Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques - The IR spectra of five samples of sunflower seed oils and five samples of cold-pressed olive oil of various brands are...