Nuclear magnetic resonance (NMR) spectroscopy is capable to deliver a detailed information about the dynamics on molecular level in a wide range of time scales, especially if accompanied by suitably chosen theoretical tools. In this work, we employed a set of high-resolution NMR techniques to investigate dynamics processes in several weakly interacting molecular systems in solution. Van der Waals interactions play an important role in inclusion complexes of cryptophane-C with chloroform or dichloromethane. The complex formation was thoroughly investigated by means of 1H and 13C NMR experiments along with the quantum-chemical density functional theory (DFT) calculations. We characterized kinetics, thermodynamics, as well as fine details of structural rearrangements of the complex formation. Internal dynamics of oligo- and polysaccharides presents a considerable challenge due to possible coupling of internal and global molecular motions. Two small oligosaccharides were investigated as test cases for a newly developed integrated approach for interpreting the dynamics of the molecules with non-trivial internal flexibility. The approach comprised advanced theoretical tools, including stochastic modeling, molecular dynamics (MD) simulations, and hydrodynamic simulations. A biologically important bacterial O-antigenic polysaccharide from E. Coli O91 was addressed employing selective isotope labeling and multiple-field 13C relaxation experiments. The complex dynamics of the polysaccharide is characterized by the conformational motion of the exocyclic groups of the sugars, superimposed to the breathing motion of the polymeric chain. Hydrogen bonding is another major non-covalent interaction. Dilute solutions of ethanol were chosen as a model of liquid systems containing extensive hydrogen-bonded networks. We developed a new methodology consisting of NMR diffusion measurements, DFT calculations, and hydrodynamic modeling and utilized it to determine average size of the molecular clusters of ethanol at given conditions. / Nukleární magnetická rezonance (NMR) dokáže poskytnout detailní informace o dynamice na molekulární úrovni v širokém oboru časových škál, zejména pokud je doplněna vhodnými teoretickými nástroji. V této práci byla použita sada technik NMR spektroskopie vysokého rozlišení pro výzkum dynamických procesů slabě interagujících molekulárních struktur v roztoku. Van der Waalsovy interakce hrají důležitou roli v inkluzních komplexech kryptofanu-C s chloroformem nebo dichlormethanem. Tvorba komplexu byla podrobně zkoumána za použití 1H a13C NMR experimentů spolu s kvantově-chemickými výpočty. Byla charakterizována kinetika, termodynamika, jakož i detaily strukturních změn při tvorbě komplexu. Vnitřní dynamika oligo- a polysacharidů představuje velkou výzvu  kvůli možnému provázání lokálního a globálního molekulárního pohybu. Dva modelové oligosacharidy byly použity pro testování nově vyvinuté integrované metody pro popis dynamiky molekul s netriviální vnitřní flexibilitou. Tato metoda spojuje pokročilé teoretické výpočty včetně stochastického modelování, simulací molekulové dynamiky a hydrodynamiky. Antigenní bakteriální polysacharid z E. Coli O91, důležitý z biologického hlediska, byl studován za pomoci selektivního izotopového značení a NMR relaxačních experimentů ve více magnetických polích. Komplexní dynamika polysacharidu je charakterizována konformačními změnami exocyklických skupin cukerných reziduí a omezenou interní flexibilitou polymerního řetězce. Vodíkové vazby jsou další z důležitých nekovalentních interakcí. Zředěné roztoky ethanolu byly vybrány jako model kapalného systému obsahujícího rozsáhlou síť vodíkových vazeb. Vyvinuli jsme novou metodologii, složenou z NMR difúzních měření, kvantově-chemických výpočtů a hydrodynamického modelování a aplikovali ji pro zjištění průměrné velikosti molekulových klastrů ethanolu za specifických podmínek. / <p>At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Accepted. Paper 5: Manuscript.</p>

Title: Fast Dynamic Processes in Solution Studied by NMR Spectroscopy Author: Mária Šoltésová Department: Department of low temperature physics, Charles University in Prague, and Department of Materials and Environmental Chemistry, Stockholm University Supervisor: doc. RNDr. Jan Lang, Ph.D., Department of low temperature physics, Charles University in Prague, and Prof. Jozef Kowalewski, Department of Materials and Environmental Chemistry, Stockholm University Abstract: Nuclear magnetic resonance (NMR) spectroscopy is capable to deliver a detailed information about the dynamics on molecular level in a wide range of time scales, especially if accompanied by suitably chosen theoretical tools. In this work, we employed a set of high-resolution NMR techniques to investigate dynamics processes in several weakly interacting molecular systems in solution. Van der Waals interactions play an important role in inclusion complexes of crypto- phane-C with chloroform or dichloromethane. The complex formation was thoroughly investigated by means of 1H and 13C NMR experiments along with the quantum- chemical density functional theory (DFT) calculations. We characterized kinetics, thermodynamics, as well as fine details of structural rearrangements of the complex formation. Internal dynamics of oligo- and...

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This thesis deals with (i) complex nanoaggregates of cationic perfluorinated surfactant N-(1,1,2,2- tetrahydroperfluorodecyl)pyridinium chloride and of double hydrophilic block polyanions poly(ethylene oxide)-b-poly(methacrylate) and poly(ethylene oxide)-b-poly((2-sulfamate-3- carboxylate)isoprene), and with (ii) mixed micelles of amphiphilic copolymer poly(ethylene oxide)- b-poly(e-caprolactone) and nonionic perfluorinated fluorosurfactant Zonyl FSN-100. The study was aimed at the characterization of the association behavior of the block copolymer-fluorosurfactant systems in aqueous solutions depending on the amount of the added surfactant, pH of the solvent and the structure of the copolymers.

The thesis deals with the NQR spectroscopy, which is one of the modern non-destructive measurement and diagnostic methods for the characterization of various materials. It is using a quadrupole moment - a property of atomic nuclei of certain isotopes. A method of nuclear quadrupole resonance (NQR) is in principle very similar to nuclear magnetic resonance (NMR). Thesis in the theoretical part analyse the principles of NMR and NQR, describes the possible use of this method to detect for example explosives, drugs, and other chemicals. In the following chapters are analysed the key parameters of NQR spectrometer and the principle of the chosen measurement method. The practical part deals with the individual components of NQR spectrometer, the design of possible improvements and programming of the measuring sequence. In the final chapter are processed the measurements of the submitted samples.

This master´s thesis deals with wavelet transformation and its signal and image noise reduction application method. Significant parameters problems as a wavelet type, a threshold technique selection, a threshold level and a level analysis selection for successful signal and noise image filtering are described. A relation between wavelet transformation and digital bank filter is used by anti-noise and sub-bandwidth filtration. A part of the master´s thesis is focused on nuclear magnetic resonation, where jaw-joint image is processed. Jaw joint image noise reduction filtration methods are used in experimental part of the master´s thesis. Consequently, filtration methods improve a jaw joint image quality, which helps a doctor with patient health state condition. Different types of wavelets were tested and in different application methods order. Filtration methods results were visually compared; therefore any conclusion comparison has subjective matter. Accordingly, only doctor is able to resolve which filtration method is convenient to use to determine patient health state.

This semester project deals with filtering of the images detected by use of NMR obtained by NMR application measurement of nuclear magnetic resonance (NMR). This thesis includes the theory of nuclear magnetic resonance, digital filters, basic digital filter banks structures, theory of Wavelet transformation and description of Signal to Noise Ratio calculation. Basic procedure of the MR signal denoising is summarized in the theoretical part of the thesis. The denoising of the images detected by nuclear magnetic resonance is described. In experimental part filtering methods for images denoising are described, which are implemented in program Matlab. These methods are based on Wavelet transformation, digital filter banks with proper thresholding. Effectiveness of filtering methods designed was verified on 2D NMR images. All of these 2D images were measure on MR tomography in the Institute of Scientific Instruments Academy of Science of the Czech Republic in Brno.

Techniques based on principle of nuclear magnetic resonance (NMR) belong to the most modern methods for studying physical, chemical and biological properties of materials [1]. Their universality predestinates them for application in a wide range of scientific disciplines, e.g. in medicine to study properties of tissues. Advantages of techniques utilizing principle of NMR consist in their noninvasiveness and thoughtfulness to human health or studied material. In addition, no undesirable effects of magnetic force field have been so far proved by research. Objectives of this Diploma Thesis are evaluation of MR images of tissue cultures and determination of protons amount included in them. Theoretic part of the Thesis is devoted to the bases of NMR and provides basic overview of MR methods. The spin echo method (SE) is described in more details, including the process of assessment of technique’s parameters, e.g. general magnetization. Practical part of Diploma Thesis is focused on determination of integral of image intensity of clusters of early somatic embryos. Intensity integrals characterizing number of protons in growing cluster were calculated from MR images of spruce embryos contaminated by lead. The intensity of an image weighted by spin density is proportionate to the number of proton nuclei in the chosen slice. The Thesis describes further evaluation of relaxation time T2 from MR images weighted by spin density. Following part is dealing with determination of diffusion from MR images with application of compensation methods, three-measurement arrangement and presentation of obtained results. Images were processed by use of MATLAB and MAREVISI programs.

Inflammatory bowel disease is a serious condition with an incomplete etiology and pathogenesis. In this thesis, a mouse model of sodium dextran sulfate-induced inflammation was used to study different changes in the metabolism of germ-free and conventionally raised mice due to the development of the inflammatory process. NMR metabolomics of fecal, urine and serum samples, combined with uni- and multivariate statistical analysis, were used to characterize the changes. It was shown that the metabolic signature differs between germ-free and conventional mice. In germ-free mice, significant amounts of carbohydrates were found in feces. Their levels decreased during inflammation as they were excreted in urine. In contrast to conventional mice, germ-free mice also excreted large amounts of amino acids in feces during the developing inflammation. Disorders of sugar and protein metabolism found in germ-free mice indicate severe malnutrition caused by inflammation. The results show that the presence of a microbiome represents a protective mechanism against significant disruption in the body. A stability study of fecal extracts of healthy conventionally colonized mice confirmed that none of the identified and quantified metabolites showed significant systemic changes in several consecutively collected...

The thesis deals with RF spectroscopic methods, which are applicable for the detection of hazardous substances such as explosives or drugs. Particular attention is focused on promising method of nuclear quadrupole resonance. Abroad this method has recently been applied in the detection of energetic materials in hazardous locations. The cornerstone of the nuclear quadrupole resonance is to evaluate the interaction between electromagnetic radiation, in the range of medium to very short waves, and the researched substance. Observed parameter are the resonant frequencies of the substance. Spectral analysis of signal is used for their evaluation. Resonant frequencies are always typical for the crystalline structure, therefore every explosive or drug is clearly identifiable by this method.