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
Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Berezin, K. V. [verfasserIn] |
|---|
| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2019 |
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| Anmerkung: |
© Pleiades Publishing, Ltd. 2019 |
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| Übergeordnetes Werk: |
Enthalten in: Optics and spectroscopy - Pleiades Publishing, 1959, 127(2019), 6 vom: Dez., Seite 955-961 |
|---|---|
| Übergeordnetes Werk: |
volume:127 ; year:2019 ; number:6 ; month:12 ; pages:955-961 |
| Links: |
|---|
| DOI / URN: |
10.1134/S0030400X1912004X |
|---|
| Katalog-ID: |
OLC2047104742 |
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| 520 | |a Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. | ||
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10.1134/S0030400X1912004X doi (DE-627)OLC2047104742 (DE-He213)S0030400X1912004X-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut 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 2019 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2019 Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. Dvoretskii, K. N. aut Chernavina, M. L. aut Novoselova, A. V. aut Nechaev, V. V. aut Likhter, A. M. aut Shagautdinova, I. T. aut Smirnov, V. V. aut Antonova, E. M. aut Grechukhina, O. N. aut Enthalten in Optics and spectroscopy Pleiades Publishing, 1959 127(2019), 6 vom: Dez., Seite 955-961 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:127 year:2019 number:6 month:12 pages:955-961 https://doi.org/10.1134/S0030400X1912004X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 127 2019 6 12 955-961 |
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10.1134/S0030400X1912004X doi (DE-627)OLC2047104742 (DE-He213)S0030400X1912004X-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut 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 2019 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2019 Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. Dvoretskii, K. N. aut Chernavina, M. L. aut Novoselova, A. V. aut Nechaev, V. V. aut Likhter, A. M. aut Shagautdinova, I. T. aut Smirnov, V. V. aut Antonova, E. M. aut Grechukhina, O. N. aut Enthalten in Optics and spectroscopy Pleiades Publishing, 1959 127(2019), 6 vom: Dez., Seite 955-961 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:127 year:2019 number:6 month:12 pages:955-961 https://doi.org/10.1134/S0030400X1912004X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 127 2019 6 12 955-961 |
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10.1134/S0030400X1912004X doi (DE-627)OLC2047104742 (DE-He213)S0030400X1912004X-p DE-627 ger DE-627 rakwb eng 530 VZ 11 ssgn Berezin, K. V. verfasserin aut 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 2019 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Pleiades Publishing, Ltd. 2019 Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. Dvoretskii, K. N. aut Chernavina, M. L. aut Novoselova, A. V. aut Nechaev, V. V. aut Likhter, A. M. aut Shagautdinova, I. T. aut Smirnov, V. V. aut Antonova, E. M. aut Grechukhina, O. N. aut Enthalten in Optics and spectroscopy Pleiades Publishing, 1959 127(2019), 6 vom: Dez., Seite 955-961 (DE-627)129496499 (DE-600)207391-2 (DE-576)014895048 0030-400X nnns volume:127 year:2019 number:6 month:12 pages:955-961 https://doi.org/10.1134/S0030400X1912004X lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY GBV_ILN_70 AR 127 2019 6 12 955-961 |
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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 |
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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 |
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Berezin, K. V. |
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Optics and spectroscopy |
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Optics and spectroscopy |
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Berezin, K. V. Dvoretskii, K. N. Chernavina, M. L. Novoselova, A. V. Nechaev, V. V. Likhter, A. M. Shagautdinova, I. T. Smirnov, V. V. Antonova, E. M. Grechukhina, O. N. |
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Berezin, K. V. |
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10.1134/S0030400X1912004X |
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530 |
| title_sort |
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 |
| title_auth |
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 |
| abstract |
Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. © Pleiades Publishing, Ltd. 2019 |
| abstractGer |
Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. © Pleiades Publishing, Ltd. 2019 |
| abstract_unstemmed |
Abstract 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 $ сm^{–1} $. The structural models of eight fatty acids (oleic, linoleic, palmitic, stearic, α-linolenic, arachidonic, eicosapentaenoic, and docosahexaenoic), as well as of triglycerides of the first four of these acids, are constructed using B3LYP/6-31G(d) methods. The vibrational wavenumbers and intensities in the IR spectra are calculated. The IR spectra of olive and sunflower seed oils are simulated using the supermolecular approach. The dependence of the intensity of vibrational bands at $ ν_{exp} $ = 914 and 3009 $ сm^{–1} $ on the concentration of triglycerides of oleic and linoleic acids in oils, as well as on the saturation degree of fatty acids, are studied. Experimental and empirical dependences are plotted to estimate the relative concentrations of triglycerides of oleic and linoleic acids in mixtures of olive and sunflower seed oils. The applicability of the density functional theory in combination with IR spectroscopy for characterization of vegetable oils is discussed. © Pleiades Publishing, Ltd. 2019 |
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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 |
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Dvoretskii, K. N. Chernavina, M. L. Novoselova, A. V. Nechaev, V. V. Likhter, A. M. Shagautdinova, I. T. Smirnov, V. V. Antonova, E. M. Grechukhina, O. N. |
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Dvoretskii, K. N. Chernavina, M. L. Novoselova, A. V. Nechaev, V. V. Likhter, A. M. Shagautdinova, I. T. Smirnov, V. V. Antonova, E. M. Grechukhina, O. N. |
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