Search results for: spectroscopic techniques

Authors: Juliana V. Pereira, Adriana S. M. Batista, Jefferson P. Nascimento, Clascídia A. Furtado, Luiz O. Faria

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The combination of the properties of graphene oxide (OG) and PVDF homopolymer makes their combined composite materials as multifunctional systems with great potential. Knowledge of the molecular structure is essential for better use. In this work, the degradation of PVDF polymer exposed to gamma irradiation in oxygen atmosphere in high dose rate has been studied and compared to degradation of PVDF/OG composites. The samples were irradiated with a Co-60 source at constant dose rate, with doses ranging from 100 kGy to 1,000 kGy. In FTIR data shown that the formation of oxidation products was at the both samples with formation of carbonyl and hydroxyl groups amongst the most prevalent products in the pure PVDF samples. In the other hand, the composites samples exhibit less presence of degradation products with predominant formation of carbonyl groups, these results also seen in the UV-Vis analysis. The results show that the samples of composites may have greater resistance to the irradiation process, since they have less degradation products than pure PVDF samples seen by spectroscopic techniques.

Keywords: gamma irradiation, PVDF, PVDF/OG composites, spectroscopic techniques

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Authors: Asmaa M. Hussein, Amr Wassal, Ahmed Farouk Al-Sadek, A. F. Abd El-Rahman

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In this study, a multivariate analysis of potato spectroscopic data was presented to detect the presence of brown rot disease or not. Near-Infrared (NIR) spectroscopy (1,350-2,500 nm) combined with multivariate analysis was used as a rapid, non-destructive technique for the detection of brown rot disease in potatoes. Spectral measurements were performed in 565 samples, which were chosen randomly at the infection place in the potato slice. In this study, 254 infected and 311 uninfected (brown rot-free) samples were analyzed using different advanced statistical analysis techniques. The discrimination performance of different multivariate analysis techniques, including classification, pre-processing, and dimension reduction, were compared. Applying a random forest algorithm classifier with different pre-processing techniques to raw spectra had the best performance as the total classification accuracy of 98.7% was achieved in discriminating infected potatoes from control.

Keywords: Brown rot disease, NIR spectroscopy, potato, random forest

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Authors: Nayla El-Kork, Farah Korjieh, Ahmed Bentiba, Mahmoud Korek

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Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data.

Keywords: spectroscopic constant, potential energy curve, diatomic molecule, spectral analysis

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Authors: Ayodele Odularu, Peter Ajibade, Albert Bolhuis

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This study aimed at assessing the antibacterial activities of four zinc (II) complexes. Zinc (II) complexes of nitrogen, oxygen and sulfur coordination modes were synthesized using direct substitution reaction. The characterization techniques involved physicochemical properties (molar conductivity) and spectroscopic techniques. The molar conductivity gave the non-electrolytic nature of zinc (II) complexes. The spectral studies of zinc (II) complexes were done using electronic spectra (UV-Vis) and Fourier Transform Infra-red Spectroscopy (FT-IR). Spectral data from the spectroscopic studies confirmed the coordination of the mixed ligands with zinc (II) ion. The antibacterial activities of zinc(II) complexes of were all in supportive of Overtone’s concept and Tweedy’s theory of chelation for bacterial strains of S. aureus MRSA252 and E coli MC4100 because the zones of inhibition were greater than the corresponding ligands. In summary, all zinc (II) complexes of ZEPY, ZE1PH, ZE1PY and ZE135PY all have potentials for antibacterial activities.

Keywords: antibacterial activities, spectral studies, syntheses, zinc(II) complexes

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Authors: Maryam Nejat Dehkordi, Per Lincoln, Hassan Momtaz

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Interaction of Schiff base complexes of iron and manganese (iron [N, N’ Bis (5-(triphenyl phosphonium methyl) salicylidene) -1, 2 ethanediamine) chloride, [Fe Salen]Cl, manganese [N, N’ Bis (5-(triphenyl phosphonium methyl) salicylidene) -1, 2 ethanediamine) acetate) with DNA were investigated by spectroscopic and isothermal titration calorimetry techniques (ITC). The absorbance spectra of complexes have shown hyper and hypochromism in the presence of DNA that is indication of interaction of complexes with DNA. The linear dichroism (LD) measurements confirmed the bending of DNA in the presence of complexes. Furthermore, isothermal titration calorimetry experiments approved that complexes bound to DNA on the base of both electrostatic and hydrophobic interactions. Furthermore, ITC profile exhibits the existence of two binding phases for the complex. Antibacterial activity of ligand and complexes were tested in vitro to evaluate their activity against the gram positive and negative bacteria.

Keywords: Schiff base complexes, ct-DNA, linear dichroism (LD), isothermal titration calorimetry (ITC), antibacterial activity

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Authors: E. Izsó, M. Bartalné-Berceli, Sz. Gergely, A. Salgó

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The aims of this investigation is to elaborate near-infrared methods for testing and recognition of chemical components and quality in “Pannon wheat” allied (i.e. true to variety or variety identified) milling fractions as well as to develop spectroscopic methods following the milling processes and evaluate the stability of the milling technology by different types of milling products and according to sampling times, respectively. This wheat categories produced under industrial conditions where samples were collected versus sampling time and maximum or minimum yields. The changes of the main chemical components (such as starch, protein, lipid) and physical properties of fractions (particle size) were analysed by dispersive spectrophotometers using visible (VIS) and near-infrared (NIR) regions of the electromagnetic radiation. Close correlation were obtained between the data of spectroscopic measurement techniques processed by various chemometric methods (e.g. principal component analysis (PCA), cluster analysis (CA) and operation condition of milling technology. Its obvious that NIR methods are able to detect the deviation of the yield parameters and differences of the sampling times by a wide variety of fractions, respectively. NIR technology can be used in the sensitive monitoring of milling technology.

Keywords: near infrared spectroscopy, wheat categories, milling process, monitoring

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Authors: Khaled Alshammari

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Ciprofloxacin (CIP) is a common antibiotic drug used as a strudy electron donor that interacts with dynamic π -acceptors such as 2,3-dinitrosalsylic acid (HDNS) and Tetracyanoethylene (TCNE) for synthesizing a new model of charge transfer (CT) complexes. The synthesized complexes were identified using diverse analytical methods such as UV–vis spectra, photometric titration measurements, FT-IR, HNMR Spectroscopy, and thermogravimetric analysis techniques (TGA/DTA). The stoichiometries for all the formed complexes were found to be a 1:1 M ratio between the reactants. The characteristic spectroscopic properties such as transition dipole moment (µ), oscillator strength (f), formation constant (KCT), ionization potential (ID), standard free energy (∆G), and energy of interaction (ECT) for the CT-complexes were collected. The developed CT complexes were tested for their toxicity on main organs, antimicrobial activity, antioxidant activity, and biofilm formation.

Keywords: biological, biofilm, toxicity, thermal analysis, charge transfer, spectroscopy

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Authors: Tahani H. Alluhaybi, Leila Mejrissi

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In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM).

Keywords: Ab initio, dipole moment, non-empirical pseudo-potential, potential energy curves, spectroscopic constants, vibrational energy

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Authors: Ramadan Ali Bawa, Ebtisam Mohammed Alzaraide

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The spectroscopic study on 4-(9-anthrylazo) phenol has revealed that the azo dye under study exists in two tautomeric forms which are azo phenol and hydrazo keto forms in ratio of almost (1:1). The azo hydrazone tautomerism was confirmed by the use of IR spectroscopy and HNMR in which the characteristic absorption bands and chemical shifts for both tautomers were assigned.

Keywords: spectroscopic, tautomeric forms, azo hydrazone tautomerism, IR spectroscopy, HNMR

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Authors: Nazmi Mat Nawi, Muhamad Najib Mohamad Nor, Che Dini Maryani Ishkandar

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This study was conducted to evaluate the capability of spectroscopic methods to detect the presence of pesticide residues on leaf mustard. A total of 105 leaf mustard used were divided into five batches, four batches were treated with four different types of pesticides whereas one batch with no pesticide applied. Spectral data were obtained using visible shortwave near infrared spectrometer (VSWNIRS) which is Ocean Optics HR4000 High-resolution Miniature Fiber Optic Spectrometer. Reflectance value was collected to determine the difference between one pesticide to the other. The obtained spectral data were pre-processed for optimum performance. The effective wavelength of approximate 880 nm, 675-710 nm also 550 and 700 nm indicates the overtones -CH stretching vibration, tannin, also chlorophyll content present in the leaf mustard respectively. This study has successfully demonstrated that the spectroscopic method was able to differentiate between leaf mustard sample with and without pesticide residue.

Keywords: detect, leaf mustard, non-destructive, pesticide residue

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: K. Swapna, Sk. Mahamuda, Ch, Annapurna, A. Srinivasa Rao, G. Vijaya Prakash

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Samarium ions doped Alkali Fluoro Tungsten Tellurite (AFTT) Glasses have been prepared by using the melt quenching technique and characterized through various spectroscopic techniques such as optical absorption, excitation, emission and decay spectral studies. From the measured absorption spectra of Sm3+ ions in AFTT glasses, the optical band gap and Urbach energies have been evaluated. The spectroscopic parameters such as oscillator strengths (f), Judd-Ofelt (J-O) intensity parameters (Ωλ), spontaneous emission probability (AR), branching ratios (βR) and radiative lifetimes (τR) of various excited levels have been determined from the absorption spectrum by using J-O analysis. A strong luminescence in the reddish-orange spectral region has been observed for all the Sm3+ ions doped AFTT glasses. It consisting four emission transitions occurring from the 4G5/2metastable state to the lower lying states 6H5/2, 6H7/2, 6H9/2 and 6H11/2 upon exciting the sample with a 478 nm line of an argon ion laser. The stimulated emission cross-sections (σe) and branching ratios (βmeas) were estimated from the emission spectra for all emission transitions. Correlation of the radiative lifetime with the experimental lifetime measured from the day curves allows us to measure the quantum efficiency of the prepared glasses. In order to know the colour emission of the prepared glasses under near UV excitation, the emission intensities were analyzed using CIE 1931 colour chromaticity diagram. The aforementioned spectral studies carried out on Sm3+ ions doped AFTT glasses allowed us to conclude that, these glasses are best suited for orange-red visible lasers.

Keywords: fluoro tungsten tellurite glasses, judd-ofelt intensity parameters, lifetime, stimulated emission cross-section

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Authors: Shin Yoneda, Mikiya Kato, Kosuke Murate, Kodo Kawase

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In recent years, there have been numerous attempts to smuggle narcotic drugs and chemicals by concealing them in international mail. Combatting this requires a non-destructive technique that can identify such illicit substances in mail. Terahertz (THz) waves can pass through a wide variety of materials, and many chemicals show specific frequency-dependent absorption, known as a spectral fingerprint, in the THz range. Therefore, it is reasonable to investigate non-destructive mail inspection techniques that use THz waves. For this reason, in this work, we tried to identify reagents under high attenuation shielding materials using injection-seeded THz-wave parametric generator (is-TPG). Our THz spectroscopic imaging system using is-TPG consisted of two non-linear crystals for emission and detection of THz waves. A micro-chip Nd:YAG laser and a continuous wave tunable external cavity diode laser were used as the pump and seed source, respectively. The pump beam and seed beam were injected to the LiNbO₃ crystal satisfying the noncollinear phase matching condition in order to generate high power THz-wave. The emitted THz wave was irradiated to the sample which was raster scanned by the x-z stage while changing the frequencies, and we obtained multispectral images. Then the transmitted THz wave was focused onto another crystal for detection and up-converted to the near infrared detection beam based on nonlinear optical parametric effects, wherein the detection beam intensity was measured using an infrared pyroelectric detector. It was difficult to identify reagents in a cardboard box because of high noise levels. In this work, we introduce improvements for noise reduction and image clarification, and the intensity of the near infrared detection beam was converted correctly to the intensity of the THz wave. A Gaussian spatial filter is also introduced for a clearer THz image. Through these improvements, we succeeded in identification of reagents hidden in a 42-mm thick cardboard box filled with several obstacles, which attenuate 56 dB at 1.3 THz, by improving analysis methods. Using this system, THz spectroscopic imaging was possible for saccharides and may also be applied to cases where illicit drugs are hidden in the box, and multiple reagents are mixed together. Moreover, THz spectroscopic imaging can be achieved through even thicker obstacles by introducing an NIR detector with higher sensitivity.

Keywords: nondestructive inspection, principal component analysis, terahertz parametric source, THz spectroscopic imaging

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Authors: Christian Röling, Elena Y. Poimanova, Vladimir V. Bruevich

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Here we demonstrate a non-destructive optical technique to localize and characterize single crystals of semiconductive organic materials – Spectroscopic Imaging Ellipsometry. With a combination of microscopy and ellipsometry, it is possible to characterize even micro-sized thin film crystals on plane surface regarding anisotropy, optical properties, crystalline domains and thickness. The semiconducting thiophene-phenylene co-oligomer 1,4-bis(5'-hexyl-[2,2'-bithiophen]-5-yl)benzene (dHex-TTPTT) crystals were grown by solvent based self-assembly technique on silicon substrate with 300 nm thermally silicon dioxide. The ellipsometric measurements were performed with an Ep4-SE (Accurion). In an ellipsometric high-contrast image of the complete sample, we have localized high-quality single crystals. After demonstrating the uniaxial anisotropy of the crystal by using Müller-Matrix imaging ellipsometry, we determined the optical axes by rotating the sample and performed spectroscopic measurements (λ = 400-700 nm) in 5 nm intervals. The optical properties were described by using a Lorentz term in the Ep4-Model. After determining the dispersion of the crystals, we converted a recorded Delta and Psi-map into a 2D thickness image. Based on a quantitative analysis of the resulting thickness map, we have calculated the height of a molecular layer (3.49 nm).

Keywords: anisotropy, ellipsometry, SCFET, thin film

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Authors: Hiroki Takiguchi, Masahiro Furuya, Takahiro Arai

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In order to quantitatively comprehend thermal flow for some industrial applications such as nuclear and chemical reactors, detailed measurements for temperature and abundance (concentration) of materials at high temporal and spatial resolution are required. Additionally, rigorous evaluation of the size effect is also important for practical realization. This paper introduces a real-time spectroscopic imaging method in micro scale field, which visualizes temperature and concentration distribution of a liquid or mix liquids with near-infrared (NIR) wavelength region. This imaging principle is based on absorption of pre-selected narrow band from absorption spectrum peak or its dependence property of target liquid in NIR region. For example, water has a positive temperature sensitivity in the wavelength at 1905 nm, therefore the temperature of water can be measured using the wavelength band. In the experiment, the real-time imaging observation of concentration distribution in micro channel was demonstrated to investigate the applicability of micro-scale diffusion coefficient and temperature measurement technique using this proposed method. The effect of thermal diffusion and binary mutual diffusion was evaluated with the time-series visualizations of concentration distribution.

Keywords: near-infrared spectroscopic imaging, micro fluid channel, concentration distribution, diffusion phenomenon

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Authors: Ibrahim Watad, Ibrahim Abdulhalim

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Conventional spectroscopic surface plasmon resonance (SPR) sensors are widely used, both in fundamental research and environmental monitoring as well as healthcare diagnostics. However, they still lack the low limit of detection (LOD) and there still a place for improvement. SPR conventional sensors are based on the detection of a dip in the reflectivity spectrum which is relatively wide. To improve the performance of these sensors, many techniques and methods proposed either to reduce the width of the dip or to increase the sensitivity. Together with that, profiting from the sharp jump in the phase spectrum under SPR, several works suggested the extraction of the phase of the reflected wave. However, existing phase measurement setups are in general more complicated compared to the conventional setups, require more stability and are very sensitive to external vibrations and noises. In this study, a simple polarimetric technique for phase extraction under SPR is presented, followed by a theoretical error analysis and an experimental verification. The advantages of the proposed technique upon existing techniques will be elaborated, together with conclusions regarding the best polarimetric function, and its corresponding optimal metal layer range of thicknesses to use under the conventional Kretschmann-Raether configuration.

Keywords: plasmonics, polarimetry, thin films, optical sensors

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Authors: Hugo Lefeuvre, Jerôme Donnard, Michael Descostes, Sophie Billon, Samuel Duval, Tugdual Oger, Herve Toubon, Paul Sardini

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Spectroscopic autoradiography is a method of interest for geological sample analysis. Indeed, researchers may face different issues such as radioelement identification and quantification in the field of environmental studies. Imaging gaseous ionization detectors find their place in geosciences for conducting specific measurements of radioactivity to improve the monitoring of natural processes using naturally-occurring radioactive tracers, but also for the nuclear industry linked to the mining sector. In geological samples, the location and identification of the radioactive-bearing minerals at the thin-section scale remains a major challenge as the detection limit of the usual elementary microprobe techniques is far higher than the concentration of most of the natural radioactive decay products. The spatial distribution of each decay product in the case of uranium in a geomaterial is interesting for relating radionuclides concentration to the mineralogy. The present study aims to provide spectroscopic autoradiography analysis method for measuring the initial energy of alpha particles with a parallel ionization multiplier gaseous detector. The analysis method has been developed thanks to Geant4 modelling of the detector. The track of alpha particles recorded in the gas detector allow the simultaneous measurement of the initial point of emission and the reconstruction of the initial particle energy by a selection based on the linear energy distribution. This spectroscopic autoradiography method was successfully used to reproduce the alpha spectra from a 238U decay chain on a geological sample at the thin-section scale. The characteristics of this measurement are an energy spectrum resolution of 17.2% (FWHM) at 4647 keV and a spatial resolution of at least 50 µm. Even if the efficiency of energy spectrum reconstruction is low (4.4%) compared to the efficiency of a simple autoradiograph (50%), this novel measurement approach offers the opportunity to select areas on an autoradiograph to perform an energy spectrum analysis within that area. This opens up possibilities for the detailed analysis of heterogeneous geological samples containing natural alpha emitters such as uranium-238 and radium-226. This measurement will allow the study of the spatial distribution of uranium and its descendants in geo-materials by coupling scanning electron microscope characterizations. The direct application of this dual modality (energy-position) of analysis will be the subject of future developments. The measurement of the radioactive equilibrium state of heterogeneous geological structures, and the quantitative mapping of 226Ra radioactivity are now being actively studied.

Keywords: alpha spectroscopy, digital autoradiography, mining activities, natural decay products

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Authors: A. Gürses, Z. Eroğlu, E. Şahin, K. Güneş, Ç. Doğar

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In recent years, polymer/clay nanocomposites have generated great interest in the polymer industry as a new type of composite material because of their superior properties, which includes high heat deflection temperature, gas barrier performance, dimensional stability, enhanced mechanical properties, optical clarity and flame retardancy when compared with the pure polymer or conventional composites. The investigation of change of the tensile properties of organoclay/linear low density polyethylene (LLDPE) nanocomposites with the use of Dioctyl terephthalate (DOTP) (as plasticizer) and calcite (as filler) has been aimed. The composites and organoclay synthesized were characterized using the techniques such as XRD, HRTEM and FTIR techniques. The spectroscopic results indicate that platelets of organoclay were well dispersed within the polymeric matrix. The tensile properties of the composites were compared considering the stress-strain curve drawn for each composite and pure polymer. It was observed that the composites prepared by adding the plasticizer at different ratios and a certain amount of calcite exhibited different tensile behaviors compared to pure polymer.

Keywords: linear low density polyethylene, nanocomposite, organoclay, plasticizer

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Authors: Kassa Endalamaw Rewnu

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The variability properties of a quasar sample, spectroscopically complete to magnitude J = 22.0, are investigated on a time baseline of 2 years using three different photometric bands (U, J and F). The original sample was obtained using a combination of different selection criteria: colors, slitless spectroscopy and variability, based on a time baseline of 1 yr. The main goals of this work are two-fold: first, to derive the percentage of variable quasars on a relatively short time baseline; secondly, to search for new quasar candidates missed by the other selection criteria; and, thus, to estimate the completeness of the spectroscopic sample. In order to achieve these goals, we have extracted all the candidate variable objects from a sample of about 1800 stellar or quasi-stellar objects with limiting magnitude J = 22.50 over an area of about 0.50 deg2. We find that > 65% of all the objects selected as possible variables are either confirmed quasars or quasar candidates on the basis of their colors. This percentage increases even further if we exclude from our lists of variable candidates a number of objects equal to that expected on the basis of `contamination' induced by our photometric errors. The percentage of variable quasars in the spectroscopic sample is also high, reaching about 50%. On the basis of these results, we can estimate that the incompleteness of the original spectroscopic sample is < 12%. We conclude that variability analysis of data with small photometric errors can be successfully used as an efficient and independent (or at least auxiliary) selection method in quasar surveys, even when the time baseline is relatively short. Finally, when corrected for the different intrinsic time lags corresponding to a fixed observed time baseline, our data do not show a statistically significant correlation between variability and either absolute luminosity or redshift.

Keywords: nuclear activity, galaxies, active quasars, variability

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Authors: Andreas Kerstan, Darren Robey, Wesam Alvan, David Troiani

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Over the last 3.5 years, Quantum Cascade Lasers (QCL) technology has become increasingly important in infrared (IR) microscopy. The advantages over fourier transform infrared (FTIR) are that large areas of a few square centimeters can be measured in minutes and that the light intensive QCL makes it possible to obtain spectra with excellent S/N, even with just one scan. A firmly established solution of the laser direct infrared imaging (LDIR) 8700 is the analysis of microplastics. The presence of microplastics in the environment, drinking water, and food chains is gaining significant public interest. To study their presence, rapid and reliable characterization of microplastic particles is essential. Significant technical hurdles in microplastic analysis stem from the sheer number of particles to be analyzed in each sample. Total particle counts of several thousand are common in environmental samples, while well-treated bottled drinking water may contain relatively few. While visual microscopy has been used extensively, it is prone to operator error and bias and is limited to particles larger than 300 µm. As a result, vibrational spectroscopic techniques such as Raman and FTIR microscopy have become more popular, however, they are time-consuming. There is a demand for rapid and highly automated techniques to measure particle count size and provide high-quality polymer identification. Analysis directly on the filter that often forms the last stage in sample preparation is highly desirable as, by removing a sample preparation step it can both improve laboratory efficiency and decrease opportunities for error. Recent advances in infrared micro-spectroscopy combining a QCL with scanning optics have created a new paradigm, LDIR. It offers improved speed of analysis as well as high levels of automation. Its mode of operation, however, requires an IR reflective background, and this has, to date, limited the ability to perform direct “on-filter” analysis. This study explores the potential to combine the filter with an infrared reflective surface filter. By combining an IR reflective material or coating on a filter membrane with advanced image analysis and detection algorithms, it is demonstrated that such filters can indeed be used in this way. Vibrational spectroscopic techniques play a vital role in the investigation and understanding of microplastics in the environment and food chain. While vibrational spectroscopy is widely deployed, improvements and novel innovations in these techniques that can increase the speed of analysis and ease of use can provide pathways to higher testing rates and, hence, improved understanding of the impacts of microplastics in the environment. Due to its capability to measure large areas in minutes, its speed, degree of automation and excellent S/N, the LDIR could also implemented for various other samples like food adulteration, coatings, laminates, fabrics, textiles and tissues. This presentation will highlight a few of them and focus on the benefits of the LDIR vs classical techniques.

Keywords: QCL, automation, microplastics, tissues, infrared, speed

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Authors: Kakali Bhadra

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Binding of small molecules to DNA and recently to RNA, continues to attract considerable attention for developing effective therapeutic agents for control of gene expression. This work focuses towards understanding interaction of harmalol, a dihydro beta-carboline alkaloid, with different nucleic acid motifs viz. double stranded CT DNA, single stranded A-form poly(A), double-stranded A-form of poly(C)·poly(G) and clover leaf tRNAphe by different spectroscopic, calorimetric and molecular modeling techniques. Results of this study converge to suggest that (i) binding constant varied in the order of CT DNA > poly(C)·poly(G) > tRNAphe > poly(A), (ii) non-cooperative binding of harmalol to poly(C)·poly(G) and poly(A) and cooperative binding with CT DNA and tRNAphe, (iii) significant structural changes of CT DNA, poly(C)·poly(G) and tRNAphe with concomitant induction of optical activity in the bound achiral alkaloid molecules, while with poly(A) no intrinsic CD perturbation was observed, (iv) the binding was predominantly exothermic, enthalpy driven, entropy favoured with CT DNA and poly(C)·poly(G) while it was entropy driven with tRNAphe and poly(A), (v) a hydrophobic contribution and comparatively large role of non-polyelectrolytic forces to Gibbs energy changes with CT DNA, poly(C)·poly(G) and tRNAphe, and (vi) intercalated state of harmalol with CT DNA and poly(C)·poly(G) structure as revealed from molecular docking and supported by the viscometric data. Furthermore, with competition dialysis assay it was shown that harmalol prefers hetero GC sequences. All these findings unequivocally pointed out that harmalol prefers binding with ds CT DNA followed by ds poly(C)·poly(G), clover leaf tRNAphe and least with ss poly(A). The results highlight the importance of structural elements in these natural beta-carboline alkaloids in stabilizing different DNA and RNA of various motifs for developing nucleic acid based better therapeutic agents.

Keywords: calorimetry, docking, DNA/RNA-alkaloid interaction, harmalol, spectroscopy

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Authors: Drashti G. Daraji, Rosa E. Moo-Puc, Hitesh D. Patel

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Substituted 2-Thioimidazole analogues have been synthesized and confirmed by advanced spectroscopic techniques. Among them, ten compounds have been selected and evaluated for their in vitro anti-cancer activity at the National Cancer Institute (NCI) for testing against a panel of 60 different human tumor cell lines derived from nine neoplastic cancer types. Furthermore, synthesized compounds were tested for their in vitro antiprotozoal activity, and none of them exhibited significant potency against antiprotozoans. It was observed that the tested all compounds seem effective on the UACC-62 melanoma cancer cell line as compared to other cancer cell lines and also exhibited the least potent in the Non-Small Cell Lung Cancer cell line in one-dose screening. In silico studies of these derivatives were carried out by molecular docking techniques and Absorption, Distribution, Metabolism, and Excretion (ADME) using Schrödinger software to find potent B-Raf kinase inhibitor (PDB ID: 3OG7). All the compounds have been performed for docking study; Compound D4 has a good docking score for melanoma cancer as compared with other.

Keywords: anticancer activity, cancer cell line, 2-thio imidazole, one-dose assay, molecular docking

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Authors: C. Fornacelli, P. Colomban, E. Mugnaioli, I. Memmi Turbanti

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When semiconductor particles are reduced in scale to nanometer dimension, their optical and electro-optical properties strongly differ from those of bulk crystals of the same composition. Since sampling is often not allowed concerning cultural heritage artefacts, the potentialities of two non-invasive techniques, such as Raman and Fiber Optic Reflectance Spectroscopy (FORS), have been investigated and the results of the analysis on some original glasses of different colours (from yellow to orange and deep red) and periods (from the second decade of the 20th century to present days) are reported in the present study. In order to evaluate the potentialities of the application of non-invasive techniques to the investigation of the structure and distribution of nanoparticles dispersed in a glass matrix, Scanning Electron Microscopy (SEM) and energy-disperse spectroscopy (EDS) mapping, together with Transmission Electron Microscopy (TEM) and Electron Diffraction Tomography (EDT) have also been used. Raman spectroscopy allows a fast and non-destructive measure of the quantum dots composition and size, thanks to the evaluation of the frequencies and the broadening/asymmetry of the LO phonons bands, respectively, though the important role of the compressive strain arising from the glass matrix and the possible diffusion of zinc from the matrix to the nanocrystals should be taken into account when considering the optical-phonons frequency values. The incorporation of Zn has been assumed by an upward shifting of the LO band related to the most abundant anion (S or Se), while the role of the surface phonons as well as the confinement-induced scattering by phonons with a non-zero wavevectors on the Raman peaks broadening has been verified. The optical band gap varies from 2.42 eV (pure CdS) to 1.70 eV (CdSe). For the compositional range between 0.5≤x≤0.2, the presence of two absorption edges has been related to the contribution of both pure CdS and the CdSxSe1-x solid solution; this particular feature is probably due to the presence of unaltered cubic zinc blende structures of CdS that is not taking part to the formation of the solid solution occurring only between hexagonal CdS and CdSe. Moreover, the band edge tailing originating from the disorder due to the formation of weak bonds and characterized by the Urbach edge energy has been studied and, together with the FWHM of the Raman signal, has been assumed as a good parameter to evaluate the degree of topological disorder. SEM-EDS mapping showed a peculiar distribution of the major constituents of the glass matrix (fluxes and stabilizers), especially concerning those samples where a layered structure has been assumed thanks to the spectroscopic study. Finally, TEM-EDS and EDT were used to get high-resolution information about nanocrystals (NCs) and heterogeneous glass layers. The presence of ZnO NCs (< 4 nm) dispersed in the matrix has been verified for most of the samples, while, for those samples where a disorder due to a more complex distribution of the size and/or composition of the NCs has been assumed, the TEM clearly verified most of the assumption made by the spectroscopic techniques.

Keywords: CdSxSe1-x, EDT, glass, spectroscopy, TEM-EDS

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Authors: K. Swapna

Abstract:

A Series of Alkali-Earth Boro Tellurite (AEBT) glasses doped with different concentrations of Dy³⁺ ions have been prepared by using melt quenching technique and characterized through spectroscopic techniques such as optical absorption, excitation, emission and photoluminescence decay to understand their utility in optoelectronic devices such as lasers and white light emitting diodes (w-LEDs). Raman spectrum recorded for an undoped glass is used to measure the phonon energy of the host glass and various functional groups present in the host glass (AEBT). The intensities of the electronic transitions and the ligand environment around the Dy³⁺ ions were studied by applying Judd-Ofelt (J-O) theory to the recorded absorption spectra of the glasses. The evaluated J-O parameters are subsequently used to measure various radiative parameters such as transition probability (AR), radiative branching ratio (βR) and radiative lifetimes (τR) for the prominent fluorescent levels of Dy³⁺ ions in the as-prepared glasses. The luminescence spectra recorded at 387 nm excitation show three emission transitions (⁴F9/2→⁶H15/2 (blue), ⁴F9/2→⁶H13/2 (yellow) and ⁴F9/2 → ⁶H11/2 (red)) of which the yellow transition observed at 575 nm is found to be highly intense. The experimental branching ratio (βexp) and stimulated emission crosssection (σse) were measured from luminescence spectra. The experimental lifetimes (τexp) measured from the decay spectral profiles are combined with radiative lifetimes to measure quantum efficiencies of the as-prepared glasses. The yellow to blue intensity ratios and chromaticity color coordinates are found to vary with Dy³⁺ ion concentrations. The aforementioned results reveal that these glasses are aptly suitable for w-LEDs and laser devices.

Keywords: glasses, J-O parameters, photoluminescence, I-H model

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Authors: Hany M. Abd El-Lateef

Abstract:

Two novel Schiff bases, 5-bromo-2-[(E)-(pyridin-3-ylimino) methyl] phenol (HBSAP) and 5-bromo-2-[(E)-(quinolin-8-ylimino) methyl] phenol (HBSAQ) have been synthesized. They have been characterized by elemental analysis and spectroscopic techniques (UV–Vis, IR and NMR). Moreover, the molecular structure of HBSAP and HBSAQ compounds are determined by single crystal X-ray diffraction technique. The inhibition activity of HBSAP and HBSAQ for carbon steel in 3.5 %NaCl+0.1 M HCl for both short and long immersion time, at different temperatures (20-50 ºC), was investigated using electrochemistry and surface characterization. The potentiodynamic polarization shows that the inhibitors molecule is more adsorbed on the cathodic sites. Its efficiency increases with increasing inhibitor concentrations (92.8 % at the optimal concentration of 10-3 M for HBSAQ). Adsorption of the inhibitors on the carbon steel surface was found to obey Langmuir’s adsorption isotherm with physical/chemical nature of the adsorption, as it is shown also by scanning electron microscopy. Further, the electronic structural calculations using quantum chemical methods were found to be in a good agreement with the results of the experimental studies.

Keywords: carbon steel, Schiff bases, corrosion inhibition, SEM, electrochemical techniques

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Authors: Eva Slaninova, Diana Cernayova, Zuzana Sedrlova, Katerina Mrazova, Petr Sedlacek, Jana Nebesarova, Stanislav Obruca

Abstract:

Cyanobacteria are gram-negative prokaryotes belonging to a group of photosynthetic bacteria. In comparison with heterotrophic microorganisms, cyanobacteria utilize atmospheric nitrogen and carbon dioxide without any additional substrates. This ability of these microorganisms could be employed in biotechnology for the production of bioplastics, concretely polyhydroxyalkanoates (PHAs) which are primarily accumulated as a storage material in cells in the form of intracellular granules. In this study, there two cyanobacterial cultures from genera Synechocystis were used, namely Synechocystic sp. PCC 6803 and Synechocystis salina CCALA 192. There were optimized and used several various approaches, including microscopic techniques such as cryo-scanning electron microscopy (Cryo-SEM) and transmission electron microscopy (TEM), and fluorescence lifetime imaging microscopy using Nile red as a fluorescent probe (FLIM). Due to these instrumental techniques, the morphology of intracellular space and surface of cells were characterized. The next group of methods which were employed was spectroscopic techniques such as UV-Vis spectroscopy measured in two modes (turbidimetry and integration sphere) and Fourier transform infrared spectroscopy (FTIR). All these diverse techniques were used for the detection and characterization of pigments (chlorophylls, carotenoids, phycocyanin, etc.) and PHAs, in our case poly (3-hydroxybutyrate) (P3HB). To verify results, gas chromatography (GC) was employed concretely for the determination of the amount of P3HB in biomass. Cyanobacteria were also characterized as polyhydroxybutyrate producers by flow cytometer, which could count cells and at the same time distinguish cells including P3HB and without due to fluorescent probe called BODIPY and live/dead fluorescent probe SYTO Blue. Based on results, P3HB content in cyanobacteria cells was determined, as also the overall fitness of the cells. Acknowledgment: Funding: This study was partly funded by the projectGA19-29651L of the Czech Science Foundation (GACR) and partly funded by the Austrian Science Fund (FWF), project I 4082-B25.

Keywords: cyanobacteria, fluorescent probe, microscopic techniques, poly(3hydroxybutyrate), spectroscopy, chromatography

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Authors: Nicholas B. Beck, Thomas E. Albrecht-Schönzart

Abstract:

High-pressure results in decreases in the bond lengths of metal-ligand bonds, which has proven to be incredibly informative in uncovering differences in bonding between lanthanide and actinide complexes. The degree of f-electron contribution to the metal ligand bonds has been observed to increase under pressure by a far greater degree in the actinides than the lanthanides, as revealed by spectroscopic studies. However, the actual changes in bond lengths have yet to be quantified, although computationally predicted. By using high-pressure crystallographic techniques, crystal structures of lanthanide complexes have been obtained at pressures up to 5 GPa for both hard and soft-donor ligands. These studies have revealed some unpredicted changes in the coordination environment as well as provided experimental support to computational results

Keywords: crystallography, high-pressure, lanthanide, materials

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Authors: Eid Alharbi, Yaser Miaji, Saeed Alzahrani

Abstract:

The importance of fruit quality and freshness is potential in today’s life. Most recent studies show and automatic online sorting system according to the internal disorder for fresh apple fruit has developed by using near infrared (NIR) spectroscopic technology. The automatic convener belts system along with sorting mechanism was constructed. To check the internal quality of the apple fruit, apple was exposed to the NIR radiations in the range 650-1300 nm and the data were collected in form of absorption spectra. The collected data were compared to the reference (data of known sample) analyzed and an electronic signal was pass to the sorting system. The sorting system was separate the apple fruit samples according to electronic signal passed to the system. It is found that absorption of NIR radiation in the range 930-950 nm was higher in the internally defected samples as compared to healthy samples. On the base of this high absorption of NIR radiation in 930-950 nm region the online sorting system was constructed.

Keywords: mechatronics design, NIR, fruit quality, spectroscopic technology

Procedia PDF Downloads 459

Authors: Eid Alharbi, Yaser Miaji

Abstract:

The importance of fruit quality and freshness is potential in today’s life. Most recent studies show and automatic online sorting system according to the internal disorder for fresh apple fruit has developed by using near infrared (NIR) spectroscopic technology. The automatic conveyer belts system along with sorting mechanism was constructed. To check the internal quality of the apple fruit, apple was exposed to the NIR radiations in the range 650-1300nm and the data were collected in form of absorption spectra. The collected data were compared to the reference (data of known sample) analyzed and an electronic signal was pass to the sorting system. The sorting system was separate the apple fruit samples according to electronic signal passed to the system. It is found that absorption of NIR radiation in the range 930-950nm was higher in the internally defected samples as compared to healthy samples. On the base of this high absorption of NIR radiation in 930-950nm region the online sorting system was constructed.

Keywords: mechatronics design, NIR, fruit quality, spectroscopic technology

Procedia PDF Downloads 371

Authors: Eid Alharbi, Yaser Miaji

Abstract:

The importance of fruit quality and freshness is potential in today’s life. Most recent studies show and automatic online sorting system according to the internal disorder for fresh apple fruit has developed by using near infrared (NIR) spectroscopic technology. The automatic conveyer belts system along with sorting mechanism was constructed. To check the internal quality of the apple fruit, apple was exposed to the NIR radiations in the range 650-1300nm and the data were collected in form of absorption spectra. The collected data were compared to the reference (data of known sample) analyzed and an electronic signal was pass to the sorting system. The sorting system was separate the apple fruit samples according to electronic signal passed to the system. It is found that absorption of NIR radiation in the range 930-950nm was higher in the internally defected samples as compared to healthy samples. On the base of this high absorption of NIR radiation in 930-950nm region the online sorting system was constructed.

Keywords: mechatronics design, NIR, fruit quality, spectroscopic technology

Procedia PDF Downloads 360