Quantum mechanically calculated NIR spectra of fatty acids

NIR news ◽  
2017 ◽  
Vol 28 (8) ◽  
pp. 11-16 ◽  
Author(s):  
Justyna Grabska
Keyword(s):  
Fatty Acids ◽  
Near Infrared ◽  
Unsaturated Fatty Acids ◽  
Theoretical Study ◽  
Calculated Data ◽  
Nir Spectroscopy ◽  
Theoretical Modelling ◽  
Aliphatic Chain ◽  
Computing Power ◽  
Technical Article

The advances in theory as well as steady development of the computing power have made quantum mechanical simulation of NIR spectra feasible. Recently, we have demonstrated the ability to accurately reproduce in theory the NIR spectra of several complex biomolecules, including fatty acids. In the present technical article, some of these achievements are overviewed. Examples of theoretical modelling of NIR spectra of short- (aliphatic chain up to four carbon atoms) and medium-chain (aliphatic chain counting six carbon atoms) fatty acids are presented and discussed. The calculated data are used directly for explaining the experimental NIR spectra of these systems. Spectral features distinctive to saturated vs. unsaturated fatty acids are essential in various types of samples typically treated by NIR spectroscopy; i.e. food, tissue, biomaterial, etc. Therefore, the theoretical study offers considerable support for basic and applied NIRS. An example of possible practical application of the results of theoretical study for biochemical studies is provided. The topic discussed here has been presented during the 18th International Conference on Near Infrared Spectroscopy (ICNIRS-2017) in Copenhagen, June 2017.

scholarly journals Chemical and Physical Properties of Meadowfoam Seed Oil and Extra Virgin Olive Oil: Focus on Vibrational Spectroscopy

2020 ◽  
Vol 2020 ◽  
pp. 1-9 ◽  
Author(s):  
Aleksandra Zielińska ◽  
Krzysztof Wójcicki ◽  
Dorota Klensporf-Pawlik ◽  
João Dias-Ferreira ◽  
Massimo Lucarini ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Olive Oil ◽  
Vibrational Spectroscopy ◽  
Near Infrared ◽  
Seed Oil ◽  
Unsaturated Fatty Acids ◽  
Virgin Olive Oil ◽  
Chemical Properties ◽  
Nir Spectroscopy ◽  
Extra Virgin Olive Oil

In food industry, vegetable oils are commonly used as functional ingredients. Cold pressed oils containing fatty acids show a variety of chemical properties, which are mainly dependent on the saturation of fatty acids. In this study, we have analyzed meadowfoam seed oil (MSO), obtained from seeds of Limnanthes alba, and extra virgin olive oil (EVO). Firstly, the fatty acids composition, denoted as Cox value, was determined for the oils that are considered as the most stable. The Cox value for MSO reached 0.032, while that for EVO was 1.780. We have also determined the content of fatty acids in both of the oils using gas chromatography, while the use of mid-infrared (MIR) and near-infrared (NIR) spectroscopy allowed us to assign bands corresponding to the vibrations present in the tested functional groups. Significant differences in the shape and intensity of some bands were observed due to different content of unsaturated fatty acids. Vibrational spectroscopy methods confirmed the presence of long chain fatty acids in MSO.

Prediction of Fatty Acid Content in Beef Neck Lean by near Infrared Reflectance Analysis

1998 ◽  
Vol 6 (1) ◽  
pp. 229-234 ◽  
Author(s):  
William R. Windham ◽  
W.H. Morrison
Keyword(s):  
Fatty Acids ◽  
Fatty Acid ◽  
Near Infrared ◽  
Fatty Acid Content ◽  
Reference Method ◽  
Nir Spectroscopy ◽  
Coefficient Of Determination ◽  
Longissimus Dorsi ◽  
Near Infrared Reflectance ◽  
Total Fatty Acids

Near infrared (NIR) spectroscopy in the prediction of individual and total fatty acids of bovine M. Longissimus dorsi neck muscles has been studied. Beef neck lean was collected from meat processing establishments using advanced meat recovery systems and hand-deboning. Samples ( n = 302) were analysed to determine fatty acid (FA) composition and scanned from 400 to 2498 nm. Total saturated and unsaturated FA values ranged from 43.2 to 62.0% and 38.3 to 56.2%, respectively. Results of partial least squares (PLS) modeling shown reasonably accurate models were attained for total saturate content [standard error of performance ( SEP = 1.10%); coefficient of determination on the validation set ( r2 = 0.77)], palmitic ( SEP = 0.94%; r2 = 0.69), unsaturate ( SEP = 1.13%; r2 = 0.77), and oleic ( SEP = 0.97; r2 = 0.78). Prediction of other individual saturated and unsaturated FAs was less accurate with an r2 range of 0.10 to 0.53. However, the sum of individual predicted saturated and unsaturated FA was acceptable compared with the reference method ( SEP = 1.10 and 1.12%, respectively). This study shows that NIR can be used to predict accurately total fatty acids in M. Longissimus dorsi muscle.

Quantum mechanical simulations of near-infrared spectra of biomolecules – Long-chain fatty acids

NIR news ◽  
2018 ◽  
Vol 29 (6) ◽  
pp. 13-19 ◽  
Author(s):  
Krzysztof B Beć ◽  
Justyna Grabska
Keyword(s):  
Fatty Acids ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Infrared Region ◽  
Quantum Mechanical ◽  
Long Chain Fatty Acids ◽  
Near Infrared Spectra ◽  
Technical Article ◽  
Long Chain ◽  
Chain Fatty Acids

Exact and in-depth interpretation of near-infrared spectra has often appeared problematic in any case stepping beyond the simplest molecules. The inherent complexity of near-infrared spectra due to the abundance of combination modes and the resulting extensive band overlay frequently limits our comprehension of the spectral bands to vague wavenumber regions in which certain modes likely appear. Coincidently, quantum mechanical simulation of spectra which could offer momentous support in solving such problems has rather been rare in the case of near-infrared region due to practical limitations. Recent years have seen a trending development of accurate and affordable methods of near-infrared spectra simulation. A trend in modelling increasingly complex molecules can be noticed reaching even fairly large biomolecules. In this technical article we overview the most recent accomplishments in the field on the example of long-chain fatty acids and their cyclic dimers, which extend beyond 100 atoms.

scholarly journals Authentication of Sorrento Walnuts by NIR Spectroscopy Coupled with Different Chemometric Classification Strategies

2020 ◽  
Vol 10 (11) ◽  
pp. 4003 ◽  
Author(s):  
Luigi Amendola ◽  
Patrizia Firmani ◽  
Remo Bucci ◽  
Federico Marini ◽  
Alessandra Biancolillo
Keyword(s):  
Near Infrared ◽  
Unsaturated Fatty Acids ◽  
External Validation ◽  
Value Added ◽  
Nir Spectroscopy ◽  
Selling Price ◽  
Classification Rate ◽  
South Italy ◽  
Organoleptic Characteristics ◽  
Quality Product

Walnuts have been widely investigated because of their chemical composition, which is particularly rich in unsaturated fatty acids, responsible for different benefits in the human body. Some of these fruits, depending on the harvesting area, are considered a high value-added food, thus resulting in a higher selling price. In Italy, walnuts are harvested throughout the national territory, but the fruits produced in the Sorrento area (South Italy) are commercially valuable for their peculiar organoleptic characteristics. The aim of the present study is to develop a non-destructive and shelf-life compatible method, capable of discriminating common walnuts from those harvested in Sorrento (a town in Southern Italy), considered a high quality product. Two-hundred-and-twenty-seven walnuts (105 from Sorrento and 132 grown in other areas) were analyzed by near-infrared spectroscopy (both whole or shelled), and classified by Partial Least Squares-Discriminant Analysis (PLS-DA). Eventually, two multi-block approaches have been exploited in order to combine the spectral information collected on the shell and on the kernel. One of these latter strategies provided the best results (98.3% of correct classification rate in external validation, corresponding to 1 misclassified object over 60). The present study suggests the proposed strategy is a suitable solution for the discrimination of Sorrento walnuts.

scholarly journals Production of New Unsaturated Lipids during Wood Decay by Ligninolytic Basidiomycetes

2002 ◽  
Vol 68 (3) ◽  
pp. 1344-1350 ◽  
Author(s):  
Ana Gutiérrez ◽  
José C. del Río ◽  
María J. Martínez-Íñigo ◽  
María J. Martínez ◽  
Ángel T. Martínez
Keyword(s):  
Fatty Acids ◽  
Unsaturated Fatty Acids ◽  
Wood Decay ◽  
Dicarboxylic Acids ◽  
White Rot ◽  
Free Form ◽  
Initial Increase ◽  
Aliphatic Chain ◽  
Sterol Esters ◽  
Unsaturated Lipids

ABSTRACT Lipids were analyzed by gas chromatography-mass spectrometry for a 7-week in vitro decay of eucalypt wood by four ligninolytic basidiomycetes. The sound wood contained up to 75 mg of lipophilic compounds per 100 g of wood. Hydrolysis of sterol esters, which represented 38% of total wood lipids, occurred during the fungal decay. The initial increase of linoleic and other free unsaturated fatty acids paralleled the decrease of sterol esters. Moreover, new lipid compounds were found at advanced stages of wood decay that were identified from their mass spectra as unsaturated dicarboxylic acids consisting of a long aliphatic chain attached to the C-3 position of itaconic acid. These dicarboxylic acids were especially abundant in the wood treated with Ceriporiopsis subvermispora (up to 24 mg per 100 g of wood) but also were produced by Phlebia radiata, Pleurotus pulmonarius, and Bjerkandera adusta. We hypothesize that three main alkylitaconic acids (tetradecylitaconic, cis-7-hexadecenylitaconic, and hexadecylitaconic acids) are synthesized by fungi in condensation reactions involving palmitic, oleic, and stearic acids. We suggest that both wood unsaturated fatty acids (present in free form or released from esters during natural decay) and unsaturated metabolites synthesized by fungi could serve as a source for peroxidizable lipids in lignin degradation by white rot basidiomycetes.

Fourier-transform near infrared spectroscopy and chemometrics for discrimination of cold-pressed oils and determination of their chemical parameters

2018 ◽  
Vol 26 (4) ◽  
pp. 262-272 ◽  
Author(s):  
Anna Gliszczyńska-Świgło ◽  
Żaneta Jajor ◽  
Dominik Kmiecik
Keyword(s):  
Fatty Acids ◽  
Principal Component Analysis ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Near Infrared Spectroscopy ◽  
Near Infrared ◽  
Unsaturated Fatty Acids ◽  
Principal Component ◽  
Component Analysis ◽  
Chemical Parameters

Principal component analysis was performed to discriminate commercial cold-pressed cosmetic oils based on their Fourier-transform near infrared spectroscopy spectra and chemical parameters such as the composition of fatty acids, content of tocopherols, total carotenoids, polyphenols, and chlorophylls, as well as calculated oxidizability and iodine values. It was found that the oils analyzed differed significantly in the chemical composition. The level of total unsaturated fatty acids ranged from 74.0 to 93.4%. The content of carotenoids in oils ranged from 3.1 to 197.1 mg/kg, total chlorophylls from 0.04 to 46.3 mg/kg, and total phenolics from 36 to 596 mg/kg. The oils tested differed also in the content of tocopherols (from 11 to 3836 mg/kg). Principal component analysis based on Fourier-transform near infrared spectroscopy spectra revealed a different pattern of discrimination of the oils compared to principal component analysis based on the chemical parameters. However, using partial least squares regression, good correlations were found between Fourier-transform near infrared spectroscopy spectra and the contribution of linoleic acid (18:2), monounsaturated fatty acids, polyunsaturated fatty acids, unsaturated fatty acids, calculated oxidizability, or calculated iodine values. Good models with coefficients of determination not lower than 0.989 and with low root-mean-square error for cross-validation were obtained when the range from 4800 to 4500 cm−1 was applied. Values of residual predictive deviation for these models were higher than 3.0 indicating very good prediction accuracy. The models obtained were successfully used to predict these parameters for new selected oils.

DEVELOPMENT OF AN EXPERIMENTAL MODEL OF AVITAMINOSIS F

2020 ◽  
Vol 20 (2) ◽  
pp. 38-40
Author(s):  
A. Levitsky ◽  
A. Lapinska ◽  
I. Selivanskaya
Keyword(s):  
Fatty Acids ◽  
Experimental Model ◽  
Unsaturated Fatty Acids ◽  
Saturated Fatty Acids ◽  
Coconut Oil ◽  
The Body ◽  
Regulatory Function ◽  
Omega 3 ◽  
White Rats ◽  
Arachidonic Acids

The article analyzes the role of essential polyunsaturated fatty acids (PUFA), especially omega-3 series in humans and animals. The biosynthesis of essential PUFA in humans and animals is very limited, so they must be consumed with food (feed). Тhe ratio of omega-3 and omega-6 PUFA is very important. Biomembranes of animal cells contain about 30% PUFA with a ratio of ω-6/ ω-3 1-2. As this ratio increases, the physicochemical properties of biomembranes and the functional activity of their receptors change. The regulatory function of essential PUFA is that in the body under the action of oxygenase enzymes (cyclooxygenase, lipoxygenase) are formed extremely active hormone-like substances (eicosanoids and docosanoids), which affect a number of physiological processes: inflammation, immunity, metabolism. Moreover, ω-6 PUFA form eicosanoids, which have pro-inflammatory, immunosuppressive properties, and ω-3 PUFAs form eicosanoids and docosanoids, which have anti-inflammatory and immunostimulatory properties. Deficiency of essential PUFA, and especially ω-3 PUFA, leads to impaired development of the body and its state of health, which are manifestations of avitaminosis F. Prevention and treatment of avitaminosis F is carried out with drugs that contain PUFA. To create new, more effective vitamin F preparations, it is necessary to reproduce the model of vitamin F deficiency. An experimental model of vitamin F deficiency in white rats kept on a fat –free diet with the addition of coconut oil, which is almost completely free of unsaturated fatty acids, and saturated fatty acids make up almost 99 % of all fatty acids was developed. The total content of ω-6 PUFA (sum of linoleic and arachidonic acids), the content of ω-3 PUFA (α-linolenic, eicosapentaenoic and docosahexaenoic acids) in neutral lipids (triglycerides and cholesterol esters) defined. Тhe content of ω-6 PUFA under the influence of coconut oil decreased by 3.3 times, and the content of ω-3 PUFA - by 7.5 times. Тhe influence of coconut oil, the content of ω-6 PUFA decreased by 2.1 times, and the content of ω-3 PUFA - by 2.8 times. The most strongly reduces the content of ω-3 PUFA, namely eicosapentaenoic, coconut oil, starting from 5 %. Consumption of FFD with a content of 15 % coconut oil reduces the content of eicosapentaenoic acid to zero, ie we have an absolute deficiency of one of the most important essential PUFAs, which determined the presence of vitamin F deficiency.

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