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Search results for: NUCLEAR MAGNETIC RESONANCE
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Monosaccharides as internal probes for the determination of the absolute configuration of 2-butanol
PublicationD-dlukoza, D-mannoza i L-ramnoza zostały poddane reakcji z mieszaniną racemiczną 2-butanolu. Otrzymane w ten sposób glikozydy były analizowane za pomocą spektroskopii NMR, z wykorzystaniem eksperymentów COSY i NOESY. Analiza konformacyjna wiązania glikozydowego (dokonana w oparciu o modelowanie molekularne i heteronuklearne stałe sprzężenia) wraz z analizą sprzężeń dipolowych obserwowanych w widmie NOESY umożliwiła określenie konfiguracji...
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The Effects of Cross-Link Density and Chemical Exchange on Magnetization Transfer in Polyacrylamide Gels
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What are the true volumes of SEGA tumors? Reliability of planimetric and popular semi-automated image segmentation methods
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Evaluation of structural change during fast transformation process of cross-linked NR into liquid NR by light pyrolysis
PublicationThe presence of cross-linked networks in rubber creates a tremendous problem for recycling and reusing of waste rubber. Fast transformation of cross-linked natural rubber (NR) into liquid natural rubber was carried out by light pyrolysis in temperature range from 240 to 300 °C in variable time (in range: 1–30 min). The transformation efficiency was evaluated by measuring the sol fraction and the cross-link density of the gel fraction....
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Chemical Characteristics and Thermal Oxidative Stability of Novel Cold-Pressed Oil Blends: GC, LF NMR, and DSC Studies
PublicationPlant oils contain a high content of unsaturated fatty acids. Studies of food products have revealed a considerable disproportion in the ratio of ω6 to ω3. This article presents information on the healthful qualities of eight new oil blends that contain a beneficial proportion of ω6 to ω3 fatty acids (5:1), as well as their degradation during heating at 170 and 200 °C. The fatty acid profile was analyzed by gas chromatography (GC),...
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Two-step Conversion of Crude Glycerol Generated by Biodiesel Production into Biopolyols: Synthesis, Structural and Physical Chemical Characterization
PublicationIn this work biopolyols were synthesized via two-step process from crude glycerol and castor oil. For better evaluation of analyzed process, the impact of its time and temperature on the structure and properties of biopolyols was determined. Obtained results fully justified conducting of synthesis in two steps. Prepared materials were characterized by hydroxyl value and water content comparable to polyols industrially applied in...
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Recent Developments in Data-Assisted Modeling of Flexible Proteins
PublicationMany proteins can fold into well-defined conformations. However, intrinsically-disordered proteins (IDPs) do not possess a defined structure. Moreover, folded multi-domain proteins often digress into alternative conformations. Collectively, the conformational dynamics enables these proteins to fulfill specific functions. Thus, most experimental observables are averaged over the conformations that constitute an ensemble. In this...
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Mapping the Structural and Dynamic Determinants of pH-Sensitive Heparin Binding to Granulocyte Macrophage Colony Stimulating Factor
PublicationGranulocyte macrophage colony stimulating factor (GMCSF) is an immunomodulatory cytokine that is harnessed as a therapeutic. GMCSF is known to interact with other clinically important molecules, such as heparin, suggesting that endogenous and administered GMCSF has the potential to modulate orthogonal treatment outcomes. Thus, molecular level characterization of GMCSF and its interactions with biologically active compounds is critical...
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Structure-rheology relationship of fully bio-based linear polyester polyols for polyurethanes - Synthesis and investigation
PublicationThe synthesis of polyols from renewable substances as an alternative for petrochemical-based polyols play important matter in the polyurethane industry. In this work, the fully bio-based linear polyester polyols with different catalyst amounts were synthesized via two-step polycondensation method. The effect of various catalyst content on the structure and rheological behavior were established. Fourier Transform Infrared Spectroscopy,...
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Phase separation in poly(butylene terephthalate)-based materials prepared by solid-state modification
PublicationThe morphology of a series of poly(butylene terephthalate) (PBT)/fatty acid dimer diol (FADD)-based copolyesters prepared by solid-state modi fi cation (SSM) was studied. It was shown that in copolyesters containing less than 10 wt% FADD two different phases, i.e. a PBT crystalline phase and a PBT-rich amorphous phase, are present. The FADD residues were more or less homogeneously distributed throughout the interlamellar regions....
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Improvement of opipramol base solubility by complexation with β-cyclodextrin
PublicationOpipramol (OPI), a tricyclic antidepressant and anxiolytic compound, is administered orally in the form of a dihydrochloride. Salt form of the drug has a higher solubility in water and hence bioavailability and stability. A similar effect can be achieved by closing the hydrophobic part of the drug molecule in the cyclodextrin cavity. The paper presents opipramol inclusion complexes with beta-cyclodextrin (β-CD) in 1:1 molar ratio....
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Molecular Imaging and Nanotechnology—Emerging Tools in Diagnostics and Therapy
PublicationPersonalized medicine is emerging as a new goal in the diagnosis and treatment of diseases. This approach aims to establish differences between patients suffering from the same disease, which allows to choose the most effective treatment. Molecular imaging (MI) enables advanced insight into molecule interactions and disease pathology, improving the process of diagnosis and therapy and, for that reason, plays a crucial role in personalized...
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Improvements and new functionalities of UNRES server for coarse-grained modeling of protein structure, dynamics, and interactions
PublicationIn this paper we report the improvements and extensions of the UNRES server (https://unres-server.chem.ug.edu.pl) for physics-based simulations with the coarse-grained UNRES model of polypeptide chains. The improvements include the replacement of the old code with the recently optimized one and adding the recent scale-consistent variant of the UNRES force field, which performs better in the modeling of proteins with the β and the...
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Preparation of Allyl Alcohol Oligomers Using Dipicolinate Oxovanadium(IV) Coordination Compound
PublicationCurrently, new precatalysts for olefin oligomerization are being sought in the group of vanadium(IV) complexes. Thus, the aim of our research was to examine the catalytic activity of the oxovanadium(IV) dipicolinate complex [VO(dipic)(H2O)2] 2 H2O (dipic = pyridine-2,6-dicarboxylate anion) in 2-propen-1-ol oligomerization as well as to characterize oligomerization products using matrix-assisted laser desorption/ionization–time-of-flight...
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Evaluation of the photoprotective effect of ˇ-cyclodextrin on the emission of volatile degradation products of ranitidine
PublicationThe process of the photo-excitation of ranitidine hydrochloride (RAN) in a solid state makes visible changes to its colour and generates an unpleasant odour. The purpose of the present study was to observe the protective effects of ˇ-cyclodextrin (CD) complexation as well as the effect of the mixture of two stoichiometries 1:1 and 1:2 (RAN:CD, IC) on the photostability of samples in a solid state. Sam- ples of inclusion complexes...
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Evaluation of the photoprotective effect of β-cyclodextrin on the emission of volatile degradation products of ranitidine
PublicationThe process of the photo-excitation of ranitidine hydrochloride (RAN) in a solid state makes visible changes to its colour and generates an unpleasant odour. The purpose of the present study was to observe the protective effects of ˇ-cyclodextrin (CD) complexation as well as the effect of the mixture of two stoichiometries 1:1 and 1:2 (RAN:CD, IC) on the photostability of samples in a solid state. Samples of inclusion complexes...
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Possible quadrupole-order-driven commensurate-incommensurate phase transition in B20 CoGe
PublicationThe B20-type cobalt germanide CoGe was investigated by measuring the specific heat, resistivity, and 59Co nuclear magnetic resonance (NMR).We observed a phase transition at TQ = 13.7 K, evidenced by a very narrow peak of the specific heat and sharp changes of the nuclear spin-spin (T −1 2 ) and spin-lattice (T −1 1 ) relaxation rates. The fact that the entropy release is extremely small and the Knight shift is almost independent...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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LC-MS and LC-NMR as Complementary Techniques for the Determination of Pharmaceuticals in Dosage Formulations
PublicationPharmaceuticals contain not only pharmacologically active compounds but also a range of excipients. The danger exists that impurities may also be present in such drugs, which may adversely affect their efficacy and even endanger patient health and life. Monitoring the composition of pharmaceutical products is therefore essential. The trace amounts of such impurities in pharmaceuticals are often identified and determined with liquid...
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublicationAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Phosphinophosphoranes: Mixed-Valent Phosphorus Compounds with Ambiphilic Properties
PublicationHerein, we present a simple synthesis of mixed-valent phosphinophosphoranes bearing three- and five-coordinate phosphorus centers. Compounds with phosphorus–phosphorus bonds were synthesized via a reaction of lithium phosphides RR′PLi with cat2PCl (cat = catecholate), whereas derivatives with methylene-linked phosphorus centers were obtained via a reaction of phosphanylmethanides RR′CH2Li with cat2PCl. The presence of accessible...
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Eco-Friendly Ether and Ester-Urethane Prepolymer: Structure, Processing and Properties
PublicationThis study concerns bio-based urethane prepolymers. The relationship between the chemical structure and the thermal and processing parameters of bio-based isocyanate-terminated ether and ester-urethane prepolymers was investigated. Bio-based prepolymers were obtained with the use of bio-monomers such as bio-based diisocyanate, bio-based polyether polyol or polyester polyols. In addition to their composition, the bio-based prepolymers...
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Analysis
PublicationNew food products and diverse formulations containing the regulated steviol glycoside(s) as well as Stevia extracts or Stevia leaves have been brought on the global market. The upcoming multitude of such food products, but also their falsification and adulteration, does have impact on food analysis. Robust high-throughput methods that cope with different food matrices are required for food control to ensure food safety. The analysis...
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Technology of an adhesive silicone film as drug carrier in transdermal therapy I. Analytical methods used for characterization and design of the universal elastomer layers
PublicationSilicone polymers possess unique properties, which make them suitable for many different applications, for example in the pharmaceutical and medical industry. To create an adhesive silicone film, the appropriate silicone components have to be chosen first. From these components two layers were made: an adhesive elastomer applied on the skin, and a non-adhesive elastomer on the other side of the film. The aim of this study was...
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Synthesis and characterization of novel renewable polyesters based on 2,5-furandicarboxylic acid and 2,3-butanediol
PublicationNovel polyesters from 2,5-furandicarboxylic acid or 2,5-dimethyl-furandicarboxylate and 2,3-butanediol have been synthesized via bulk polycondensation catalyzed by titanium (IV) n-butoxide, tin (IV) ethylhexanoate, or zirconium (IV) butoxide. The polymers were analyzed by size exclusion chromatography, nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy (FTIR), matrix-assisted laser ionization-desorption...
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Hydrothermal reactions: From the synthesis of ligand to new lanthanide 3D-coordination polymers
PublicationThe organic ligand 2,5-piperazinedione-1,4-diaceticacid (H2PDA) was synthesized under hydrothermal conditions starting from the iminodiacetic acid and catalyzed by oxalic acid. The X-ray powder diffraction data indicates that the compound crystallizes in the P21/c space group as reported in the literature. The ligand was also characterized by elemental analysis, magnetic nuclear resonance, infrared spectroscopy and thermogravimetric...
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Succinite, Baltic Amber: A Chemical Masterpiece of Nature
PublicationSuccinite, Baltic amber, is one of the most appreciated fossil resins. Its beauty has fascinated people since prehistoric times. It is a substance, and also gemstone, whose uniqueness is due to its compelling, though still not fully understood, physicochemical nature. In this article, some facts about the physical and chemical properties of succinite in order to find an answer for questions about the unique properties of this resin,...
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Extractive detoxification of hydrolysates with simultaneous formation of deep eutectic solvents
PublicationThe hydrolysis of lignocellulosic biomass results in the production of so-called fermentation inhibitors, which reduce the efficiency of biohydrogen production. To increase the efficiency of hydrogen production, inhibitors should be removed from aqueous hydrolysate solutions before the fermentation process. This paper presents a new approach to the detoxification of hydrolysates with the simultaneous formation of in-situ deep eutectic...
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Preparation of Well-Compatibilized PP/PC Blends and Foams Thereof
PublicationThe performance of polypropylene-poly(ethylene brassylate) block and graft copolymers and a polypropylene-polycaprolactone graft copolymer as compatibilizers for polypropylene-rich polypropylene/bisphenol A polycarbonate (PP/PC, 80/20 wt/wt) blends was elucidated. The copolymers were synthesized either by metal-catalyzed ring-opening polymerization or transesterification of a presynthesized polyester, initiated by hydroxyl-functionalized...
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Diphosphinoboranes as Intramolecular Frustrated Lewis Pairs: P–B–P Bond Systems for the Activation of Dihydrogen, Carbon Dioxide, and Phenyl Isocyanate
PublicationHerein, we present the first example of the activation of small molecules by P-B-P bond systems. The reactivity study involves reactions of two selected diphosphinoboranes, (tBu2P)2BPh (1’) and (Cy2P)2BNiPr2 (2), that differ in terms of their structural and electronic properties for the activation of dihydrogen, carbon dioxide, and phenyl isocyanate. Diphosphinoborane 1’ activates H2 under very mild conditions in the absence of...
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Poly(ε-Caprolactone)/Poly(Lactic Acid) Blends Compatibilized by Peroxide Initiators: Comparison of Two Strategies
PublicationPoly(ε-caprolactone) (PCL) and poly(lactic acid) (PLA) blends were compatibilized by reactive blending and by copolymers formed during reaction in the solution. The reactive blending of PCL/PLA was performed using di-(2-tert-butyl-peroxyisopropyl)benzene (BIB) or dicumyl peroxide (DCP) as radical initiator. PCL-g-PLA copolymers were prepared using 1.0 wt. % of DCP or BIB via reaction in solution, which was investigated through...
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Kinetics study of the fully bio-based poly(propylene succinate) synthesis. Functional group approach
PublicationCurrently, the increasing importance of the bio-based chemical compounds development is visible in the polymer chemistry, chemical engineering and materials science. It is well-known that the various purity level and different contaminants characterize petrochemical-based compounds compared to their biobased counterparts. Therefore, it is necessary to find out the contaminants impact on the bio-based monomers synthesis. One of...
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In vitro enzyme kinetics and NMR-based product elucidation for glutathione S-conjugation of the anticancer unsymmetrical bisacridine C-2028 in liver microsomes and cytosol: major role of glutathione S-transferase M1-1 isoenzyme
PublicationThis work is the next step in studying the interplay between C-2028 (anticancer-active unsymmetrical bisacridine developed in our group) and the glutathione S-transferase/glutathione (GST/GSH) system. Here, we analyzed the concentration- and pH-dependent GSH conjugation of C-2028 in rat liver microsomes and cytosol. We also applied three recombinant human GST isoenzymes, which altered expression was found in various tumors. The...
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Chlorine-free extraction and structural characterization of cellulose nanofibers from waste husk of millet (Pennisetum glaucum)
PublicationThis study aims to extract cellulose nanofibers (CNFs) from a sustainable source, i.e. millet husk, which is an agro-waste worthy of consideration. Pre-treatments such as mercerisation, steam explosion, and peroxide bleaching (chlorine-free) were applied for the removal of non-cellulosic components. The bleached millet husk pulp was subjected to acid hydrolysis (5% oxalic acid) followed by homogenization to extract CNFs. The extracted...
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The decay of quantum correlations between quantum dot spin qubits and the characteristics of its magnetic-field dependence
PublicationWe address the question of the role of quantum correlations beyond entanglement in the context of quantum magnetometry. We study the evolution of the rescaled variant of the geometric quantum discord of two electron-spin qubits interacting with an environment of nuclear spins via the hyperfine interaction. We have found that quantum correlations display a strong magnetic-field sensitivity which can be utilized for decoherence-driven...
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Characterization of Bioactivity of Selective Molecules in Fruit Wines by FTIR and NMR Spectroscopies, Fluorescence and Docking Calculations
PublicationFourier transform infrared (FTIR) and proton nuclear magnetic resonance (1H NMR) spectroscopies were applied to characterize and compare the chemical shifts in the polyphenols’ regions of some fruit wines. The obtained results showed that FTIR spectra (1800–900 cm−1) and 1H NMR (δ 6.5–9.3 ppm) of different fruit wines can be used as main indices of the year of vintage and quality of fruit wines. In addition to the classical determination...
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A Novel Cryptic Clostridial Peptide That Kills Bacteria by a Cell Membrane Permeabilization Mechanism
PublicationThis work reports detailed characteristics of the antimicrobial peptide Intestinalin (P30), which is derived from the LysC enzyme of Clostridium intestinale strain URNW. The peptide shows a broader antibacterial spectrum than the parental enzyme, showing potent antimicrobial activity against clinical strains of Gram-positive staphylococci and Gram-negative pathogens and causing between 3.04 ± 0.12 log kill for Pseudomonas aeruginosa...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Relativistic two-dimensional hydrogen-like atom in a weak magnetic field
PublicationA two-dimensional (2D) hydrogen-like atom with a relativistic Dirac electron, placed in a weak, static, uniform magnetic field perpendicular to the atomic plane, is considered. Closed forms of the first- and second-order Zeeman corrections to energy levels are calculated analytically, within the framework of the Rayleigh–Schrödinger perturbation theory, for an arbitrary electronic bound state. The second-order calculations are...
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Magnetic field effects in dye-sensitized and organic solar cells
PublicationThe charge recombination and exciton dissociation are generally recognized as the basic electronic processes limiting the efficiency of photovoltaic devices. The aim of this thesis is to understand the electronic processes limiting the operation of efficient solar cells with particular emphasis on the role of electronic states endowed with magnetic dipole moment. The research work is divided into two parts. The first part deals...
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Corrosion Inhibition Mechanism and Efficiency Differentiation of Dihydroxybenzene Isomers Towards Aluminum Alloy 5754 in Alkaline Media
PublicationThe selection of efficient corrosion inhibitors requires detailed knowledge regarding the interaction mechanism, which depends on the type and amount of functional groups within the inhibitor molecule. The position of functional groups between different isomers is often overlooked, but is no less important, since factors like steric hinderance may significantly affect the adsorption mechanism. In this study, we have presented how...
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Molecular basis for the DNA damage induction and anticancer activity of asymmetrically substituted anthrapyridazone PDZ-7
Publicationnthrapyridazones, imino analogues of anthraquinone, constitute a family of compounds with remarkable anti-cancer activity. To date, over 20 derivatives were studied, of which most displayed nanomolar cytotoxicity towards broad spectrum of cancer cells, including breast, prostate and leukemic ones. BS-154, the most potent derivative, had IC50 values close to 1 nM, however, it was toxic in animal studies. Here, we characterize another...
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Bio‑derived polyurethanes obtained by non‑isocyanate route using polyol‑based bis(cyclic carbonate)s—studies on thermal decomposition behavior
PublicationNon-isocyanate polyurethanes (NIPUs) constitute one of the most prospective groups of eco-friendly materials based on their phosgene-free synthesis pathway. Moreover, one of the steps of their obtaining includes the use of carbon dioxide (CO 2 ), which allows for the promotion of the development of carbon dioxide capture and storage technologies. In this work, non- isocyanate polyurethanes were obtained via three-step synthesis...
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Magnetic field mapping along a NV-rich nanodiamond-doped fiber
PublicationIntegration of NV−-rich diamond with optical fibers enables guiding quantum information on the spin state of the NV− color center. Diamond-functionalized optical fiber sensors have been demonstrated with impressive sub-nanotesla magnetic field sensitivities over localized magnetic field sources, but their potential for distributed sensing remains unexplored. The volumetric incorporation of diamonds into the optical fiber core allows...
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Static electric and magnetic multipole susceptibilities for Dirac one-electron atoms in the ground state
PublicationWe present tabulated data for several families of static electric and magnetic multipole susceptibilities for hydrogenic atoms with nuclear charge numbers from the range $1\leq Z\leq137$. Atomic nuclei are assumed to be point-like and spinless. The susceptibilities considered include the multipole electric polarizabilities $\alpha_{\mathrm{E}L\to\mathrm{E}L}$ and magnetizabilities (magnetic susceptibilities) $\chi_{\mathrm{M}L\to\mathrm{M}L}$...
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Effect of bio-based components on the chemical structure, thermal stability and mechanical properties of green thermoplastic polyurethane elastomers
PublicationIt seems to be obvious that conditions changes during polyols synthesis have impact on the polyols properties. Even the chemical formula is the same or similar, physicochemical properties and also molecular weight of polyols might be different and are significant in term of future polyurethanes properties and processing. In this work, fully bio-based poly(propylene succinate)s synthesized at different temperature conditions were...
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Metabolomic and antioxidant properties of different varieties and origins of Dragon fruit
PublicationDragon fruit has appealed much concern from consumers as a novelty fruit with potent nutritional and medicinal benefits. Dragon fruit quality warrants comprehensive evaluation, based on the contents of pigments and health- promoting natural compounds in different varieties. This study was aimed to evaluate the differences among dragon fruit varieties extracted with methanol–water (CD3OD-D2O) and methanol (CD3OD) by proton nuclear magnetic...
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Synthesis and characterization of cycloaliphatic hydrophilic polyurethanes, modified with l-ascorbic acid, as materials for soft tissue regeneration
PublicationIn this paper we described synthesis and characteristic of obtained hydrophilic polyurethanes (PURs) modified with ascorbic acid (commonly known as vitamin C). Such materials may find an application in the biomedical field, for example in the regenerative medicine of soft tissues, according to ascorbic acid wide influence on tissue regeneration Flora (2009), Szymańska-Pasternak et al. (2011), Taikarimi and Ibrahim (2011), Myrvik...
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Static magnetic multipole susceptibilities of the relativistic hydrogenlike atom in the ground state: Application of the Sturmian expansion of the generalized Dirac-Coulomb Green function
PublicationWe study far- and near-field magnetic and electric multipole moments induced in the ground state of the Dirac one-electron atom placed in a weak 2L-pole magnetostatic field. The analysis is carried out within the framework of the first-order Rayleigh-Schrödinger perturbation theory, with the use of the Sturmian expansion of the generalized Dirac-Coulomb Green function [Szmytkowski, J. Phys. B 30, 825 (1997);J. Phys. B 30, 2747(E)...
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Semi-adaptive feedback active control of MRI noise
PublicationA feedback controller is proposed for cancellation of magnetic resonance imaging (MRI) noise. The design of the controller takes into account specific features of the MRI noise signal. Simulation results show that a considerable rejection rate of the MRI noise can be obtained.