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1

Zastosowanie spektrometrii oscylacyjnej w analizie fitozwiązków i substancji odżywczych w produktach naturalnych i spożywczych

Mazurek Sylwester, Szostak Roman

Wiadomości Chemiczne

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2023

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[Z] 77, 7-8

745--774

EN

The prevalence of lifestyle diseases and trends related to healthy eating contribute to the constant search for chemical compounds with specific biological activity. Studies are conducted on plants and substances of natural origin that have been used in medicine for millennia. Techniques of vibrational spectroscopy are an underrated group of methods enabling direct analysis of plant raw material and food in their native forms. The presented examples of Arabidopsis tissues, various species and hybrids of poplar and Cistus herb classification, as well as quantitative analyses of active compounds in plant material and pharmaceutical products and determination of physicochemical parameters of common food (i.e. milk, yoghurts, pasta and flour), demonstrate the possibility of using vibrational spectroscopy for comprehensive analysis of samples of natural origin. Typical measurement techniques and chemometric methods are briefly described in this paper. The scheme of quantitative analysis based on vibrational spectra is shown and the impact of selected experimental parameters on the accuracy of the obtained results is discussed. The imaging techniques used to analyse the changes in plant tissue structures caused by genetic mutations were also presented.

2

Dwuwymiarowa analiza korelacyjna

Czarnecki Mirosław Antoni

Wiadomości Chemiczne

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2023

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[Z] 77, 7-8

775--800

EN

This review provides fundamental information on theoretical and practical aspects of two-dimensional correlation spectroscopy (2DCOS). At first, is shown a brief development of this method since its introduction by Isao Noda in 1986. In the next part is explained the general idea of 2DCOS, and details of determination of the synchronous and asynchronous spectra from the experimental data. Next section includes comprehensive description of the properties and the rules for interpretation of the 2D correlation spectra. The most common problems with interpretation of 2DCOS spectra, and the ways of improving results of correlation analysis by a proper data pre-treatment are widely discussed. In addition, some of the most important modifications of this method like moving-window analysis and PCMW2D are described. Finally, the usefulness of the power spectra is presented. It has been shown that 2D correlation analysis is a versatile and powerful tool for data analysis and provides information not readily accessible from the original data set.

3

Zastosowanie spektroskopii FT-NIR do ilościowego oznaczania wolnych kwasów tłuszczowych w oleju słonecznikowym

Semeniuk I., Krzysiak-Warzała B., Koreń-Szwarc B., Grzywocz A.

Przemysł Chemiczny

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2016

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T. 95, nr 11

2359--2362

PL

Do oznaczania zawartości wolnych kwasów tłuszczowych w próbkach oleju słonecznikowego wykorzystano technikę FT-NIR (spektroskopia bliskiej podczerwieni z transformacją Fouriera). W otrzymanych widmach FT-NIR określono pasma charakterystyczne dla wolnych kwasów tłuszczowych. Wykorzystując modelowe próbki oleju słonecznikowego o zadanych zawartościach kwasu oleinowego, sporządzono krzywe kalibracyjne. Dokładność metody zweryfikowano, stosując potencjometrię jako referencyjną metodę analityczną.

EN

Sunflowerseed oil samples with varying content of oleic acid (0–90%) were analyzed by Fourier transformation near IR spectroscopy to det. free fatty acid content. Results of the anal. agreed with those obtained by a ref. method (potentiometry).

4

Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Evecen M., Tanak H.

Materials Science Poland

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2016

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Vol. 34, No. 4

886--904

EN

In this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

5

Spectroscopic techniques in the study of human tissues and their components. Part I, IR spectroscopy

Olsztyńska-Janus S., Szymborska-Małek K., Gąsior-Głogowska M., Walski T., Komorowska M., Witkiewicz W., Pezowicz C., Kobielarz M.

Acta of Bioengineering and Biomechanics

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2012

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Vol. 14, no. 3

101-115

EN

Among the currently used methods of monitoring human tissues and their components many types of research are distinguished. These include spectroscopic techniques. The advantage of these techniques is the small amount of sample required, the rapid process of recording the spectra, and most importantly in the case of biological samples - preparation of tissues is not required. In this work, vibrational spectroscopy: ATR-FTIR and Raman spectroscopy will be used. Studies are carried out on tissues: tendons, blood vessels, skin, red blood cells and biological components: amino acids, proteins, DNA, plasma, and deposits.

6

Spectroscopic techniques in the study of human tissues and their components. Part II, Raman spectroscopy

Olsztyńska-Janus S., Gąsior-Głogowska M., Szymborska-Małek K., Komorowska M., Witkiewicz W., Pezowicz C., Szotek S., Kobielarz M.

Acta of Bioengineering and Biomechanics

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2012

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Vol. 14, no. 4

121-133

EN

Among the currently used methods of monitoring human tissues and their components many types of research are distinguished. These include spectroscopic techniques. The advantage of these techniques is the small amount of sample required the rapid process of recording the spectra, and most importantly in the case of biological samples - preparation of tissues is not required. In this work vibrational spectroscopy: ATR-FTIR and Raman spectroscopy will be used. Studies are carried out on tissues: tendons, blood vessels, skin, red blood cells and biological components: amino acids, proteins, DNA, plasma, and deposits.

7

Vibrational spectroscopy investigation of montmorillonite - chitosane nanocomposite materials

Paluszkiewicz C., Stodolak E.

Engineering of Biomaterials

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2010

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Vol. 13, no. 99-101

128

EN

Biomaterials basing on natural polysaccharides, i.e. hiauronic acid, alginate, chitosane are an alternative for already applied bioresorbable synthetic materials basing on synthetic polyhydroxyacids. Their main advantages are good accessibility, low cost, easy forming and high biocompatibility. Additionally, they are a perfect matrix for bioactive nanoparticles i.e. hydroxyapatite (HAp), tricalcium phosphate (TCP) and silica (SiO2). The work presents results of research on nanocomposite consisting of chitosane matrix (CS) modified with a nanofiller, which was natural montmorillonite (MMT). Nanocomposite foils were produced by the casting method. In order to induce better biocompatibility, the surface of the CS/MMT composite was neutralized (bath in NaOH solution). The nanocomposite foils were subjected to a bioactivity test by incubation in SBF at 37oC for 7 days. It was observed that the CS/MMT material surface showed a local supersaturation, which was a result of apatite nucleation. The CS/MMT nanocomposites were investigated using FT-IR (Fourier Transform Infrared Spectroscopy) and Fourier Raman Spectroscopy. FTIR measurements of the samples were carried out on the transmission and reflection modes. The FTIR microscopy spectra were collected using Bio-Rad Excalibur with ATR attachment as well as microscope UMA500 equipped with MCT detector. Spectra were measured at 4 cm-1 resolution in the region from 4000 cm-1 to 600 cm-1. FT-Raman spectra were obtained using a FTS6000 Bio-Rad spectrometer with Ge detector. The samples were excited with a Nd-YAG laser (1064nm). Additional all materials in all steps experiments were observed under Scanning Electron Microscopy (Nova NanoSEM). Vibrational spectroscopy methods (FT Raman and FTIR) can be used for investigation of nanocomposite foils basing on biopolymers. High sensitivity the applied spectroscopy techniques show that in the result of the neutralization of CS/MMT foil (via incubation in NaOH solution) the biopolymer chain breaks. This phenomena is visible by intensity ratio between COC/ COH bands. Increase of reactivity of chitosane chain lead to entrapment of PO43-, which is the origin of the apatite forms nucleation process. Chemical treatment of the nanocomposite foils, i.e. NaOH washes influences their chemical structure and microstructure. Neutralisation of the foils is the first processing stage which precedes the potential use of CS/MMT foils in biomedical applications. The materials show a tendency to apatite crystallisation which may support regeneration of damaged bone tissue. The applied spectroscopic methods allowed to observe changes in the whole volume of the sample. Individual ATR measurements taken at various spectral ranges and penetration depths allow to observe subtle changes in the polymer matrix caused by chemical treatment (NaOH and SBF incubation). Results of the investigations indicate that in the CS/ MMT systems new chemical bonds and related to them vibrations appear. Quantity and quality of the interactions is related to characteristics of the nanoparticle and the presence of forming apatite structures.

8

Hydratacja protonu w roztworze wodnym

Śmiechowski M., Stangret J.

Wiadomości Chemiczne

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2007

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[Z] 61, 1-2

99-116

EN

The phenomena behind proton hydration in aqueous solution are still far from being fully understood and have attracted scientific attention for many decades now. This article reviews the current state of studies of this seemingly simple system, focusing particularly on the most popular techniques applied: computational chemistry, vibrational spectroscopy and diffraction methods. The picture of proton transfer via the Grotthuss mechanism, has lately been critically examined basing on up-to-date experimental and computational data, but it is still found relevant in biological systems, e.g. in proton-transferring proteins. The lengthy and heated debate on the identity of hydrated proton in an aqueous solution has focused for many years on two isomeric structures, the so-called "Eigen cation" and "Zundel cation". The findings of the last decade have proved that these two forms coexist in a dynamic equilibrium, and that the answer to this problem may as well be in the middle. The most recent reports from the last few years are reviewed here in considerable detail.

9

Spectroscopic analysis of the sediments from the treatment of chromic wastes using ashes from the fluidised bed combustion of coal

Kulczycki A., Kowalski Z., Wzorek Z., Kozak A.

Polish Journal of Chemical Technology

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2004

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Vol. 6, nr 1

27-30

EN

The paper presents a spectroscopic analysis of the precipitate from the treatment of chromic wastes using ashes from the fluidised bed combustion of coal. A complete identification of the phase components of precipitate, originated from the Cr(III) waste neutralisation carried out by the infrared and Raman spectroscopy was performed. Based on a similar analysis of pure ash, the assignment of bands of these spectra was performed. A preliminary discussion of results was made from the point of view of nature of Cr(III) binding in ash.

10

Structure and Lattice Dynamics of NH4IO3 . 2HIO3 Crystal as Derived from IR, Raman and 127 I NQR Data

Barabash A., Baran J., Gavrilko T., Puchkovskaya G., Ratajczak H., Tarnavski Y.

Polish Journal of Chemistry

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2003

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Vol. 77 / nr 11

1547-1559

EN

The IR absorption and Raman spectra of NH4IO3_2HIO3 crystal (AIH) were reinvestigated in a wide temperature range (13-300 K), including the phase transition temperature Tc = 213 K. The pressure dependences of the quadrupole coupling constant e2Qqzz and asymmetry parameter of electric field gradient tensor (EFGT) were obtained from the analysis of 127I nuclear quadrupole resonance (NQR) spectra at 77 K. It was shown that the phase transition of the crystal can be described as an isostructural phase transition with ordering of protons in bifurcated hydrogen bonds and duplication of the unit cell.

11

Theoretical simulation of the infrared spectrum of salicylaldehyde

Boczar M., Wójcik M. J., Szczeponek K., Jamróz D., Ikeda S.

Bulletin of the Polish Academy of Sciences. Chemistry

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2002

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Vol. 50, No. 1

11-14

EN

Theoretical simulation of the v(s) stretching band is presented for salicylalde-hyde taking into account an adiabatic coupling between the high-frequency O-H stretching and the low-frequency intramolecular O...O stretching modes, linear and quadratic distortions of the potential energy for the low-frequency vibration in the excited state of the O-H stretching vibration and resonance interaction between the O-H and the C-H stretching vibrations in the hydrogen-bonded ring.

12

Second harmonic generation properties of potassium hydrogen bis-trichloroacetate crystal

Ratajczak H., Baran J., Debrus S.

Bulletin of the Polish Academy of Sciences. Chemistry

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2001

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Vol. 49, No. 4

261-264

EN

The SHG property was determined for the powder sample of potassium hydrogen bis-trichloroacetate crystal using the Kurtz-Perry method. SHG efficiency relative to KDP appears to be 0.57.

13

Zastosowanie metody FT-NIR w przemyśle farmaceutycznym

Leszczyński W., Marek D.

LAB Laboratoria, Aparatura, Badania

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2000

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R. 5, nr 2

22-26

14

Nowoczesna analiza QA/QC przy wykorzystaniu spektroskopii FT NIR. Cz. 1: FT NIR - gdzie i dlaczego?

Leszczyński W., Marek D.

LAB Laboratoria, Aparatura, Badania

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2000

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R. 5, nr 1

9-10

15

Capabilities and limits of picosecond vibrational spectroscopy

Seifert G., Graener H.

Bulletin of the Polish Academy of Sciences. Chemistry

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1999

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Vol. 47, No. 4

397-417

EN

The variety of information about ultrafast processes in condensed matter that can be obtained applying picosecond vibrational spectroscopy is discussed on the example of a quite elaborate experimental setup for infrared double resonance spectroscopy; a novel comprehensive single-shot polarization analysis is described. On the basis of experimental data obtained with this system on simple liquids (CHBr(3), CDBr(3), CS(2), CC(4)) and hydrogen-bonded dimers of acetic acid (dissolved in CC4) the way of distinguishing the desired from non-desired signals and the evaluation of the results is demonstrated.