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Search results for: OPTICALLY-DETECTED MAGNETIC RESONANCE
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Reaction of bis[bis(tri-tert-butoxysilanethiolato)cadmium(II)] with 3,5-dimethylpyridine - 113Cd NMR Solution study
PublicationAnaliza 113Cd NMR dla reakcji bis[bis(tri-tert-butoksysilanotiolanu)kadmu(II)] z 3,5-dimetylopirydyną została przeprowadzona w roztworze benzenu-d6 i toluenu-d8. Otrzymane wyniki wskazują, że w roztworze istnieje równowaga pomiędzy powstającymi mieszanymi kompleksami kadmu z ligandami siarkowymi i azotowymi.
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Absolute configurations of C34 and C35 of antibiotic niphimycin A
PublicationThe relative configurations of four stereogenic centers of the C33-C42 fragment of niphimycin A were assigned as 2S*, 3R*, 4S* and 6S*, based upon (1)H NMR analysis with double-quantum filtered COSY and nuclear Overhauser spectroscopy experiments. These data were then correlated with absolute configurations at C36 and C38 of niphimycin A, which were declared previously as 36S and 38S [3]. This allowed for the assignment of the...
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Stereostructure of mycoheptin A2
PublicationThe absolute configurations of all the stereogenic centers of the antibiotic mycoheptin A2 were established upon previouslyelaborated general procedure, consisting of DQF-COSY, NOESY, ROESY, HSQC and HMBC experiments as major tools. Thestructure of mycoheptin A2 without stereochemistry of its aglycone has been reported before.
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Stereostructure of mycoheptin A2
PublicationThe absolute configurations of all the stereogenic centers of the antibiotic mycoheptin A2 were established upon previously elaborated general procedure, consisting of DQF-COSY, NOESY, ROESY, HSQC and HMBC experiments as major tools. The structure of mycoheptin A2 without stereochemistry of its aglycone has been reported before.
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Absolute configurations of C34 and C35 of antibiotic niphimycin A
PublicationThe relative configurations of four stereogenic centers of the C33-C42 fragment of niphimycin A were assigned as 2S*, 3R*, 4S* and 6S*, based upon 1H NMR analysis with double-quantum filtered COSY and nuclear Overhauser spectroscopy experiments. These data were then correlated with absolute configurations at C36 and C38 of niphimycin A, which were declared previously as 36S and 38S [3]. This allowed for the assignment of the absolute...
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The structure, including stereochemistry, of levorin A1
PublicationThe constitution and stereostructure of levorin A1 1, an aromatic heptaeneantifungal antibiotic, was established on the basis of NMR studies, which contained DQFCOSY,ROESY, HSQC and HMBC experiments. Mycosamine moiety was used as an internalchiral probe to determine the absolute configuration of levorin A1 stereogenic centers: 13S,15R, 17S, 18R, 19S, 21R. The relative configuration of the remaining stereogenic centers wasassigned...
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Study of the Effect of Filling Thermoplastic Medical Polyurethane with PVA, PLA or Diatomite on the Relaxation Times Distributions of 1H NMR
PublicationIn this work, to characterize the mobility of diferent sections of the macromole‑ cules of polyurethane (PUR), polyvinyl alcohol (PVA), and polylactic acid (PLA), as well as the density of crosslinks of the polymer chains when using fllers, we used the distributions of spin–lattice and spin–spin relaxation times for the protons. It is shown that the rigidity of the thermoplastic polymers depends on the sizes of the granules of...
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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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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.
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Ferromagnetic nanocrystallites in the SiO2 - PbO - Fe2O3 glass system
PublicationThe structure of 50% SiO2 - 35% PbO - 15% Fe2O3, 50% SiO2 - 30% PbO - 20% Fe2O3 and 50% SiO2 - 25% PbO - 25% Fe2O3 (in mol%) glass was investigated by the means of AFM microscopy and X-ray diffraction. Observation by the atomic force microscopy shows that each of prepared iron oxide glass doesn't have homogeneous structure and some nanocrystallites were detected. Next, test with neodymium magnet found out strong magnetic properties...
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Lattice-commensurate skyrmion texture in a centrosymmetric breathing kagome magnet
PublicationSkyrmion lattices (SkL) in centrosymmetric materials typically have a magnetic period on the nanometer-scale, so that the coupling between magnetic superstructures and the underlying crystal lattice cannot be neglected. We reveal the commensurate locking of a SkL to the atomic lattice in Gd3Ru4Al12 via high-resolution resonant elastic x-ray scattering (REXS). Weak easy-plane magnetic anisotropy, demonstrated here by a combination...
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Ship’s de-perming process using coils lying on seabed
PublicationA ship built from ferromagnetic steel disturbs the uniformity of the Earth’s magnetic field. Changes of ship’s signature are due to the magneto-mechanical interaction of the hull with the Earth’s magnetic field. The ship’s magnetic field can be detected by a magnetic naval mine. For this reason, the vessel has to be demagnetized. There are several methods of ship’s de-perming. The results of experimental and computer simulations...
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On the Nonlinear Effects of Magnetoacoustic Perturbations in Optically Thin Quasi-Isentropic Plasmas
PublicationNonlinear effects of planar magnetosound perturbations in a plasma are discussed. Plasma is non-adiabatic due to optically thin radiation and external heating. For these reasons, thermal instability of a plasma may appear which makes it acoustically active. The plasma is assumed to be initially homogeneous ideal gas with infinite electrical conductivity permeated by a straight magnetic field which is orthogonal to the trajectories...
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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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The Effects of Cross-Link Density and Chemical Exchange on Magnetization Transfer in Polyacrylamide Gels
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Compensation Topologies in IPT Systems: Standards, Requirements, Classification, Analysis, Comparison and Application
PublicationWireless power transfer devices are becoming more relevant and widespread. Therefore, an article is devoted to a review, analysis and comparison of compensation topologies for an inductive power transfer. A new classification of topologies is developed. A lot of attention is paid to the problems of the physical fundamentals of compensation work, standards, safety, and five main topology requirements. It is determined, that topologies...
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Ln2(SeO3)2(SO4)(H2O)2 (Ln=Sm, Dy, Yb): A Mixed‐Ligand Pathway to New Lanthanide(III) Multifunctional Materials Featuring Nonlinear Optical and Magnetic Anisotropy Properties
PublicationBottom-up assembly of optically nonlinear and magnetically anisotropic lanthanide materials involving precisely placed spin carriers and optimized metal-ligand coordination offers a potential route to developing electronic architectures for coherent radiation generation and spin-based technologies, but the chemical design historically has been extremely hard to achieve. To address this, we developed a worthwhile avenue for creating...
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Low to intermediate energy elastic electron scattering from dichloromethane (CH2Cl2)
PublicationWe report a theoretical-experimental investigation of electron scattering by dichloromethane (CH2Cl2) in the low- and intermediate energy ranges. Experimental elastic differential cross sections (DCS), in the incident electron energy range of 0.5-800 eV and scattering angle range of 10°–130°, were measured using a crossed beam relative flow technique. Integral and momentum- transfer cross sections were determined from the experimental...
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Redox State Sensitive Spectroscopy of the Model Compound [(H-dcbpy)(2)Ru-II(NCS)(2)](2-) (dcbpy=2,2 '-Bipyridine-4,4 '-dicarboxylato)
PublicationThe charge transfer reaction mechanism in a ruthenium polypyridine model complex with isothiocyanato ligands, i.e., [(H-dcbpy)(2)Ru(NCS)(2)](2-) 2Bu(4)N(+) (Ru2H) (dcbpy = 2,2'-bipyridine-4,4'-dicarboxylato), has been investigated by combining UV-vis absorption, resonance Raman spectroscopy, and electrochemical methods. Understanding the photophysics of light-harvesting complexes of this class is an indispensable prerequisite to...
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EHV transmission lines wires location on line operation issues - case studies
PublicationTransmission lines towers construction affects the line parameters and influences on its operation in the future. Misguided design of the tower can lead to serious problems such as overvoltages, electric arc extinction difficulties, voltage asymmetry, resonance phenomena or increasing of magnetic field near the line. The paper points out those threats on example of 400 kV double circuit overhead transmission line with shunt reactors....
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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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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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Obrazowanie perfuzji mózgu z wykorzystaniem modelowania parametrycznego danych DSC-MRI
PublicationPomiary DSC-MRI (Dynamic Susceptibility Contrast Magnetic Resonance Imaging) zostały wykorzystane w pracy do estymacji parametrów perfuzji mózgu: przepływu krwi mózgowej (cerebral blood flow, CBF), objętości krwi mózgowej (cerebral blood volume, CBV) oraz średniego czasu przejścia (mean transit time, MTT). Zaproponowano model trzykompartmentowy. Przedstawiono i porównano dwa podejścia do identyfikacji modelu na podstawie danych...
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Design and Preparation of Magnetically-Oriented Poly(styr-co-MMA)-3MPS Capped Fe(ZnO) Hybrid Microspheres for Ion Exchange Removal of Toxic Pollutants from Wastewater
PublicationIn this work, polymeric microspheres derived from polystyrene-co-methyl methacrylate embedded with magnetic ZnO nanoparticles (poly(styrene-co-MMA)-3MPS-Fe (ZnO)) were synthesized using the suspension polymerization method. The surfaces of polymeric Fe(ZnO) microspheres were improved by functionalization with amino and sulphonate groups. The physicochemical analysis indicated a large number of positively charged (anion exchange)...
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A Fast Method of Separation of the Noisy Background from the Head-Cross Section in the Sequence of MRI Scans
PublicationThe paper presents a new method of removing the noisy background from the sequence of magnetic resonance imaging (MRl) scans. The sequence of scans is required in order to monitor a passage of a contrast agent through the brain tissue. The scans contain the noisy head-cross data and also the noisy background data. The latter has to be removed and excluded from a further analysis. It is achieved by applying some basic morphological...
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Brain perfusion imaging with the use of parametric modelling basing on DSC-MRI data
PublicationW pracy do estymacji parametrów perfuzji mózgu: przepływu krwi mózgowej (cerebral blood flow, CBF), objętości krwi mózgowej (cerebral blood volume, CBV) oraz średniego czasu przejścia (mean transit time, MTT) wykorzystano pomiary DSC-MRI (Dynamic Susceptibility Contrast Magnetic Resonance Imaging). W modelowaniu danych MRI zastoswoano model trzykompartmentowy. Przedstawiono i porównano dwa podejścia do identyfikacji modelu różniące...
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Phosphinoborenium cations stabilized by N-heterocyclic carbenes: synthesis, structure, and reactivity
PublicationPhosphinoborenium cations stabilized by N-heterocyclic carbenes (NHCs) were synthesized via the reaction of bromo(phosphino)boranes with NHCs. Their structures were investigated by heteronuclear magnetic resonance spectroscopy, X-ray diffraction, and density functional theory calculations. They possess a planar trigonal boron center directly bonded with the pyramidal phosphanyl group (PR2) and can be treated as cationic phosphinoboranes....
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Chemical Pressure Tuning Magnetism from Pyrochlore to Triangular Lattices
PublicationGeometrically frustrated lattices combined with magnetism usually host quantum fluctuations that suppress magnetic orders and generate highly entangled ground states. Three-dimensionally (3D) frustrated magnets generally exist in the diamond and pyrochlore lattices, while two-dimensionally (2D) frustrated geometries contain Kagomé, triangular, and honeycomb lattices. In this work, we reported using chemical pressure to tune the magnetism...
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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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Parametric versus nonparametric modelling of dynamic susceptibility contrast enhanced MRI based data
PublicationDynamic tracking of a bolus of a paramagnetic agent (dynamic susceptibility contract - DSC) in MRI (magnetic resonance imaging) measurements is successfully used for assessment of the tissue perfusion and the other features and functions of the brain (i.e. cerebral blood flow - CBF, cerebral blood volume - CBV, mean transit time - MTT). The parametric and nonparametric approaches to the identification of MRI models are presented...
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Design and Experimental Validation of a Metamaterial-Based Sensor for Microwave Imaging in Breast, Lung, and Brain Cancer Detection
PublicationThis study proposes an innovative geometry of a microstrip sensor for high-resolution microwave imaging (MWI). The main intended application of the sensor is early detection of breast, lung, and brain cancer. The proposed design consists of a microstrip patch antenna fed by a coplanar waveguide with a metamaterial layer-based lens implemented on the back side, and an artificial magnetic conductor (AMC) realized on as a separate...
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Simultaneous optical and electrochemical label-free biosensing with ITO-coated lossy-mode resonance sensor
PublicationIn this work we discuss a new label-free biosensing device based on indium tin oxide (ITO) overlaid section of a multimode optical fiber fused silica core. The sensor has been used to optical measurements also simultaneously interrogated electrochemically (EC). Due to optimized thickness and optical properties of ITO film, a lossy-mode resonance (LMR) could be observed in the optical domain, where electrical properties of the film...
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Electro-optical transducer based on indium-tin-oxide-coated optical fiber for analysis of ionized media
PublicationThe paper introduces a concept of an optical fiber based electro-optical transducer for monitoring of ionized media, such as low-temperature plasma. It utilizes optical fiber with a section of a core coated with tailored indium tin oxide (ITO) thin film and thus combines the optical phenomena of lossy-mode resonance (LMR) with the electrostatic probe. ITO is an optically transparent and electrically conductive material and if its...
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Influence of reactive oxygen species during deposition of iron oxide films by high power impulse magnetron sputtering.
PublicationIron oxide films were deposited using high power impulse magnetron sputtering (HiPIMS) of an iron cathode in an argon/oxygen gas mixture at different gas pressures (0.5~Pa, 1.5~Pa, and 5.0~Pa). The HiPIMS system was operated at a repetition frequency $f = 100$~Hz with a duty cycle of 1~\%. A main goal is a comparison of film growth during conventional and electron cyclotron wave resonance-assisted HiPIMS. The deposition plasma...
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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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Spatial characterization of H 2: CH 4 dissociation level in microwave ECR plasma source by fibre-optic OES
PublicationSpatially resolved optical emission spectroscopy (SR-OES) was used to investigate microwave activated H2/Ar/CH4 plasma under conditions of the electron cyclotron resonance (ECR). The chemistry and composition of the gas phase were studied using self-designed fibre-optic system with echelle type spectrometer during CVD deposition of polycrystalline diamond. One-dimensional intensity profiles of the main species were collected along...
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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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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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Two kinds of oxygen vacancies in lithium titaniate doped with copper as detected by EPR
PublicationLithium titanate (Li1+xTi2-xO4) doped with Cu2+ ions was synthesized by sol-gel processing method. The structure and morphology are characterized by X-ray Diffraction (XRD), X-ray Photoemission Spectroscopy (XPS), Scanning Electron Microscopy (SEM) and Electron Paramagnetic Resonance (EPR). Spin Hamiltonian parameters describing Zeeman and hyperfine interaction for 63Cu2+ ions were obtained from EPR spectra simulations. The spectra...
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Probing the Magnetic Anisotropy of Co(II) Complexes Featuring Redox-Active Ligands
PublicationCoordination complexes that possess large magnetic anisotropy (otherwise known as zero-field splitting, ZFS) have possible applications in the field of magnetic materials, including single molecule magnets (SMMs). Previous studies have explored the role of coordination number and geometry in controlling the magnetic anisotropy and SMM behavior of high-spin (S = 3/2) Co(II) complexes. Building upon these efforts, the present work...
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Obrazowanie parametryczne w badaniach mózgu metodami MRI/PET
PublicationCelem tej monografii jest przedstawienie technik obrazowania metodami tomografii rezonansu magnetycznego (MRI - Magnetic Resonance Imaging) i pozytonowej tomografii emisyjnej (PET - Positron Emission Tomography) w kontekście badań dynamicznych mózgu, szczególnie w zakresie syntezy obrazów parametrycznych opisujących jakościowo lub ilościowo przepływ mózgowy. Obrazowanie parametryczne określa technikę syntezy obrazów na podstawie...
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Special techniques and future perspectives: Simultaneous macro- and micro-electrode recordings
PublicationThere are many approaches to studying the inner workings of the brain and its highly interconnected circuits. One can look at the global activity in different brain structures using non-invasive technologies like positron emission tomography (PET) or functional magnetic resonance imaging (fMRI), which measure physiological changes, e.g. in the glucose uptake or blood flow. These can be very effectively used to localize active patches...
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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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New method to monitor changes in the subarachnoid width and pial artery pulsation for physiological and clinical research
PublicationThere are several medical conditions associated with brain oedema such as traumatic brain injury, intoxication or tumors. Brain edema and related brain parenchyma expansion may lead to compression and subsequent injury of several brain structures. So far, the only method enabling detection and monitoring of the progress a cerebral oedema in a patient, has been monitoring of intracranial pressure (ICP) with a pressure probe inserted...
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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...