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Dissertations / Theses on the topic '13C nmr spectral analysis'

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Published: 5 June 2025

Last updated: 1 August 2025

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1

Nam, Anne-Marie. "Contribution de la RMN 13C à l’analyse des huiles végétales, huiles essentielles et résines (Olea europaea, Pinus halepensis et Cedrus atlantica)." Thesis, Corte, 2014. http://www.theses.fr/2014CORT0001/document.

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Les produits issus de la biomasse végétale connaissent depuis quelques années un succès grandissant dans de nombreuses industries (aromathérapie, cosmétique, parfums, etc.). L’objectif de notre étude était, d’une part de contribuer au développement des méthodes d’identification et de quantification des constituants des mélanges naturels par RMN 13C et RMN 1H (par exemple le squalène dans l’huile d’olive), et d’autre part, de contribuer à la caractérisation chimique de deux conifères introduits en Corse, le pin d’Alep (huile essentielle) et le cèdre de l’Atlas (huile essentielle, huile pyrolyti

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2

Harris, Richard. "Development of NMR methods for conformational analysis of 13C-enriched oligosaccharides." Thesis, University of St Andrews, 1998. http://hdl.handle.net/10023/14226.

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The conformation and dynamics of sialyl Lewisx and related oligosaccharides were investigated using high resolution nuclear magnetic resonance measurements, and molecular dynamics calculations. In order to increase the number of structural parameters for inclusion in the molecular modelling simulations, the oligosacchaiide sialyl Lewisx was chemo-enzymatically synthesised to a high degree of carbon-13 enrichment (< 99%). The incorporation of labelling allows editing of standard homonuclear NMR experiments by the 13C chemical shift, thus overcoming the spectral overlap which plagues carbohydrat

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3

Kiddle, Graham R. "Development of new NMR techniques for conformational analysis of 13C-enriched oligosaccharides." Thesis, University of St Andrews, 1998. http://hdl.handle.net/10023/14223.

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The three-dimensional conformations of various oligosaccharides have been investigated using high-resolution nuclear magnetic resonance measurements and molecular dynamics calculations. A fundamental problem with such studies is the lack of structural restraints across the glyosidic linkage as well as the short-range nature of these restraints. In this thesis this problem has been addressed by developing new techniques that increase the total number of structural parameters for inclusion in the molecular modelling simulations. The measurement of inter-glycosidic heteronuclear NOEs is described

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4

Moutzouri, Pinelopi. "New and improved methods for mixture analysis by NMR." Thesis, University of Manchester, 2018. https://www.research.manchester.ac.uk/portal/en/theses/new-and-improved-methods-for-mixture-analysis-by-nmr(d6bad99a-36dd-440b-a7b1-f8243a8ab4a3).html.

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A unique characteristic of NMR is that, unlike other spectroscopic techniques, it separates the excitation of signals from their detection. By manipulating the type of signal excitation used, the chemical information content of a spectrum can be controlled. This versatility has made NMR a powerful and flexible weapon in the analytical arsenal of chemists, not only for the determination of structural, chemical, dynamic, and physical properties of molecules, but also for the analysis of mixtures, since NMR has the ability to study these intact without the need for physical separation. Chapter 1

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5

Kirby, R. A. (Robert Arnold) Carleton University Dissertation Chemistry. "13C NMR conformational analysis of dicyclohexyl-12, 13 and 14Crown4 ethers and their complexes." Ottawa, 1990.

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6

Astridge, Mark. "Optimization of a noninteractive algorithm for in vivo NMR spectral analysis." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp04/mq22566.pdf.

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7

Damjanovic, Marko. "13C NMR of a single molecule magnet: analysis of pseudocontact shifts and residual dipolar couplings." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2013. http://amslaurea.unibo.it/5633/.

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Paramagnetic triple decker complexes of lanthanides are promising Single Molecule Magnets (SMMs), with many potential uses. Some of them show preferable relaxation behavior, which enables the recording of well resolved NMR spectra. These axially symmetric complexes are also strongly magnetically anisotropic, and this property can be described with the axial component of the magnetic susceptibility tensor, χa. For triple decker complexes with phthalocyanine based ligands, the Fermi˗contact contribution is small. Hence, together with the axial symmetry, the experimental chemical shifts in 1H and

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8

Olsson, Ulrika. "Structural Studies of O-antigen polysaccharides, Synthesis of 13C-labelled Oligosaccharides and Conformational Analysis thereof, using NMR Spectroscopy." Doctoral thesis, Stockholm University, Department of Organic Chemistry, 2008. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-7283.

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<p>In order to understand biological processes, to treat and diagnose diseases, find appropriate vaccines and to prevent the outbreak of epidemics, it is essential to obtain more knowledge about carbohydrate structures. This thesis deals with structure and conformation of carbohydrates, analysed by NMR spectroscopy and MD simulations.In the first two papers, the structures of O-antigen polysaccharides (PS) from two different <i>E. coli</i> bacteria were determined using NMR spectroscopy. The O-antigenic PS from <i>E. coli</i> O152 (paper I) consists of branched pentasaccharide repeating units,

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9

Reynolds, Mark (Mark V. ). Carleton University Dissertation Chemistry. "Conformational analysis of some model crown ethers and analogues via 1H and 13C NMR spectroscopy and X-ray crystallography." Ottawa, 1994.

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10

Parsons, Helen Michelle. "Optimised spectral processing and lineshape analysis in 2-dimensional J-resolved NMR spectroscopy based metabolomics." Thesis, University of Birmingham, 2010. http://etheses.bham.ac.uk//id/eprint/816/.

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NMR spectroscopy is a primary analytical approach of metabolomics. Although 1D 1H NMR spectroscopy is versatile, highly reproducible and widely used, analysis of complex biological samples yields congested spectra with many overlapping signals. This makes metabolite identification and quantification challenging. 1H J-resolved (JRES) experiments spreads this high signal density into a second dimension, simplifying the spectral analysis. This thesis analyses the approaches and suitability of JRES spectroscopy to analyse metabolomics data. Firstly, the robustness of the JRES experiment is investi

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11

Shek, Lai Kuen. "Vanadium(V)-peroxo complexes : a study of their specific DNA-photocleavage activities and NMR spectral properties." HKBU Institutional Repository, 2001. http://repository.hkbu.edu.hk/etd_ra/297.

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12

Renneckar, Scott Harold. "Modification of Wood Fiber with Thermoplastics by Reactive Steam-Explosion." Diss., Virginia Tech, 2004. http://hdl.handle.net/10919/11239.

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For the first time, a novel processing method of co-refining wood and polyolefin (PO) by steam-explosion was scientifically explored for wood-thermoplastic composites without a coupling agent. Traditional studies have addressed the improvement of adhesion between components of wood thermoplastic composites through the use of coupling agents such as maleated PO. The objective of this study was to increase adhesion between wood and PO through reactive processing conditions of steam-explosion. PO characteristics, such as type (polyethylene or polypropylene), form (pellet, fiber, or powder) and

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13

Elg, Christoffersson Kristina. "Dissolving pulp : Multivariate Characterisation and Analysis of Reactivity and Spectroscopic Properties." Doctoral thesis, Umeå University, Chemistry, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-393.

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<p>Various chemical properties can be used to characterise dissolving pulp. The quality of the pulp must be carefully controlled to ensure that it meets the requirements for its intended use and the further processes to be applied. If it is to be used to prepare viscose, or other cellulose derivatives, the key prop-erties of the pulp are its accessibility and reactivity. The studies described in this thesis investigated the potential utility of multivariate analysis of chemi-cal and spectral data for determining the properties of dissolving pulp. Dis-solving pulps produced by a two-stage sulfi

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14

Dria, Karl Jay. "Carbon and nitrogen distribution and processes in forest and agricultural ecosystems a study involving solid- and liquid-state NMR and pyrolysis GC/MS /." Connect to this title online, 2004. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1085700625.

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Thesis (Ph. D.)--Ohio State University, 2004.<br>Title from first page of PDF file. Document formatted into pages; contains xv, 214 p.; also includes graphics (some col.). Includes bibliographical references (p. 194-206). Available online via OhioLINK's ETD Center

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15

Campbell, Susan Christina. "Pharmaceutical polymorphism : an investigation using solid-state nuclear magnetic resonance spectroscopy." Thesis, Durham University, 1998. http://etheses.dur.ac.uk/5021/.

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The study of two pharmaceutically active systems that each display polymorphism has provided a platform upon which to develop and apply solid-state NMR techniques in order to increase the understanding of the solid-state structure of small organic molecules. The multidisciplinary approach adopted has highlighted the advantages of solid-state NMR as a non-invasive probe of molecular conformation and crystallographic packing.Carbon-13 CP/MAS spectra of the two polymorphs of BRL55834 - a fluorinated benzopyran derivative - immediately suggest the presence of one and three molecules in the asymmet

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16

Chen, Xi. "Automatic ¹³C Chemical Shift Reference Correction of Protein NMR Spectral Data Using Data Mining and Bayesian Statistical Modeling." UKnowledge, 2019. https://uknowledge.uky.edu/biochem_etds/40.

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Nuclear magnetic resonance (NMR) is a highly versatile analytical technique for studying molecular configuration, conformation, and dynamics, especially of biomacromolecules such as proteins. However, due to the intrinsic properties of NMR experiments, results from the NMR instruments require a refencing step before the down-the-line analysis. Poor chemical shift referencing, especially for 13C in protein Nuclear Magnetic Resonance (NMR) experiments, fundamentally limits and even prevents effective study of biomacromolecules via NMR. There is no available method that can rereference carbon che

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17

Kouloura, Eirini. "Phytochemical investigation of Acronychia species using NMR and LC-MS based dereplication and metabolomics approaches." Thesis, Paris 5, 2014. http://www.theses.fr/2014PA05P636/document.

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Les plantes médicinales constituent une source inexhaustible de composés (des produits naturels - PN) utilisé en médecine pour la prévention et le traitement de diverses maladies. L'introduction de nouvelles technologies et méthodes dans le domaine de la chimie des produits naturels a permis le développement de méthodes ‘high throughput’ pour la détermination de la composition chimique des extraits de plantes, l'évaluation de leurs propriétés et l'exploration de leur potentiel en tant que candidats médicaments. Dernièrement, la métabolomique, une approche intégrée incorporant les avantages des

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18

Nowak, Cheryl L. "Design, synthesis, and evaluation of bicyclic peptides as ammonium ionophores." Link to electronic thesis, 2003. http://www.wpi.edu/Pubs/ETD/Available/etd-0428103-180827/.

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Thesis (M.S.)--Worcester Polytechnic Institute.<br>Keywords: solution 13C-NMR study; olid phase peptide synthesis; bicyclic peptides; ammonium ionophores; valinomycin; ion selective electrode. Includes bibliographical references (p. 63-65).

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19

Houdier, Stéphane. "Cycloisomaltodextrines : synthèse, stéréosélectivité, analyse conformationnelle." Grenoble 1, 1993. http://www.theses.fr/1993GRE10046.

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Au cours de ce travail nous avons prepare les premieres cycloisomaltodextrines (cid) possedant un enchainement glycosidique de type alpha (1-6) et composes analogues des cyclodextrines naturelles (cd). Les tri, tetra, et hexasaccharides cycliques symetriques perbenzyles ont ete synthetises. Deux autres composes cycliques (di et tri), mais non symetriques, ont egalement ete isoles. Amelioration de la stereoselectivite dans la glycosylation par la methode de fraser-reid et coll. Et modification de la methode de mukaiyama et coll. Ont ete les points de departs de cette synthese. Malgre la nature

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20

Portero, Pierre. "Adaptation du muscle humain à la microgravité simulée : apport de l'analyse spectrale du signal EMG." Compiègne, 1993. http://www.theses.fr/1993COMP566S.

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Les modifications des paramètres spectraux du signal électromyographique de surface (EMGS) des muscles Triceps Surae (T. S. ) et Tibialis Anterior (T. A. ), au cours d'une épreuve de fatigue isométrique, sont étudiées en relation avec une situation de microgravité simulée chez l'homme, c'est-à-dire lors d'une période de Bed Rest (B. R. ). La revue de la littérature a permis de montrer que : d'une part, lors d'une période de microgravité réelle ou simulée, les muscles à fonction antigravitaire (T. S) sont plus affectés que les muscles à fonction phasique (T. A. ) ; d'autre part, les paramètres

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21

Morelle, Nathalie. "Attribution assistée par ordinateur des spectres RMN de protéines : application à l'étude structurale des ferrocytochromes c555 de Chlorobium limicola f. thiosulfatophilum et c2 de Rhodobacter capsulatus." Université Joseph Fourier (Grenoble), 1995. http://www.theses.fr/1995GRE10166.

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La structure tridimensionnelle de proteines en solution peut etre determinee par rmn, au prix d'une longue et complexe etape d'interpretation des spectres. Dans ce travail, nous avons concu une panoplie d'outils pour automatiser cette attribution. Pour l'attribution des frequences de resonance aux protons de la molecule a partir de spectres 2d, l'expertise de l'il humain est souvent indispensable et nous proposons une approche semi-automatique, effectuee a l'aide d'un nouveau programme informatique utilisant la technique d'optimisation par recuit simule. Pour les proteines doublement marquees

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22

Navarro, Miguel Fernando Ferreira. "13C NMR analysis of triglyceride fatty acid enrichment from 13c-enriched lipogenic substrates." Master's thesis, 2018. http://hdl.handle.net/10316/86181.

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Dissertação de Mestrado em Bioquímica apresentada à Faculdade de Ciências e Tecnologia<br>Os lípidos têm um papel central na estrutura celular e geração de energia, há um grande interesse na análise dos diferentes tipos de lípidos na célula, o estudo de toda esta matéria é referido como lipidómica, que é muitas vezes considerado como um ramo da metabolómica. Por meio de uma análise quantitativa e qualitativa de lípidos podem contar parte da história atrás de uma doença ou organismo são. No presente trabalho a Espectroscopia Magnética Nuclear 13C de 1D fornece uma visão detalhada da composição

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23

Carvalho, Rui de Albuquerque. "13C Isotopomer Analysis of Tissue Metabolism by direct and indirect NMR Detection." Doctoral thesis, 1999. http://hdl.handle.net/10316/1597.

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Tese de doutoramento em Bioquímica (física Molecular) apresentada à Fac. de Ciências e Tecnologia da Univ. de Coimbra<br>A análise de isotopómeros por RMN constitui actualmente uma das metodologias mais promissoras para o diagnóstico clínico de disfunções metabólicas. Uma das principais vantagens desta técnica assenta no facto de fazer uso de isótopos estáveis como 13C e 2H, em vez dos marcadores radioactivos tradicionalmente usados. No entanto, a baixa sensibilidade da espectroscopia RMN e o elevado custo dos marcadores isotópicos estáveis constituem duas desvantagens significativ

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24

Chang, David Wai Ming. "Spectral Processing Considerations for the Analysis of NMR Based Metabolomics Data." Phd thesis, 2009. http://hdl.handle.net/10048/661.

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Employing a combination of biochemistry and chemometrics, the field of metabolomics has the potential to reveal some very significant insights into biological pathways related to drugs and diseases. This thesis explores this field in its depths; specifically focusing on Nuclear Magnetic Resonance (NMR) based methods. The thesis begins with an exploration of the quantum level relationships of molecules, and how these coupling patterns evolve into an NMR spectrum. The thesis will describe the development of a simplified spin simulation algorithm to predict NMR spin coupling patterns that are com

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25

Minard, Kevin R. "Spectral analysis of molecular diffusion in heterogeneous systems using pulsed gradient NMR." Thesis, 1995. http://hdl.handle.net/1911/16856.

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The time-dependent velocity fluctuations exhibited by diffusing molecules in the liquid state cause additional signal losses in Pulsed Gradient Nuclear Magnetic Resonance (PGNMR). While theory suggests that these losses are generally related to the spectral density of such fluctuations, experimental evidence to substantiate this has been lacking. In this study, the spectral density is established as a new NMR measurable and a new contrast mechanism in NMR diffusion imaging. For routine measurements of the spectral density, a PGNMR probe was designed, constructed, and tested. Using the develope

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26

Adilakshmi, Dwarasala. "Novel Spectral Processing Methods in NMR – Wavelet Transform and Pattern Based Analysis." Thesis, 2019. https://etd.iisc.ac.in/handle/2005/5012.

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NMR spectroscopy provides a variety of information leading to an understanding of the properties of different materials. To extract this information from the experiments, one needs to have noise and artifacts free spectra and part of the present thesis examines ways of obtaining artifacts free spectra using wavelet transforms. The thesis addresses the inherent problem of low sensitivity of spin noise spectra and examines the utility of wavelet transform to mitigate this problem by distinguishing real peaks from the circuit-noise contaminated data. Suppression of the random circuit noise and th

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27

Silva, Luís André Perpétuo. "NMR Analysis of urinary acetaminophen-glucuronide enrichments from 2H and 13C metabolic tracers in mouse models." Master's thesis, 2020. http://hdl.handle.net/10316/90131.

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Dissertação de Mestrado em Bioquímica apresentada à Faculdade de Ciências e Tecnologia<br>A sociedade contemporânea está repleta de casos de obesidade e diabetes tipo 2, com maior incidência em países desenvolvidos, e a previsão para os próximos anos/décadas não é brilhante. Um dos principais componentes desta epidemia é o consumo de frutose que excede a base evolutiva em que os seres humanos estão inseridos, resultado no metabolismo desequilibrado de hidratos de carbono e lípidos.Aqui propomo-nos a estudar o impacto da frutose no metabolismo hepático, utilizando ratinhos C57BL/6, que são susc

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28

Baishya, Bikash. "Spectral Simplification In Scalar And Dipolar Coupled Spins Using Multiple Quantum NMR : Developments Of Novel Methodologies." Thesis, 2008. https://etd.iisc.ac.in/handle/2005/793.

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Spin selective MQ-SQ correlation has been demonstrated by either selective pulses in homo-nuclear spin systems in isotropic and weakly orienting chiral media or by nonselective pulses in hetero-nuclear spin systems in strongly aligned media. As a consequence of the spin selective correlation, the coherence transfer pathway from MQ to SQ is spin state selective. This two dimensional approach enables the utilization of the passive couplings (remote couplings) to break a complex one dimensional spectrum into many sub spectra. Each sub spectrum contains fewer transitions and hence fewer couplings

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29

Baishya, Bikash. "Spectral Simplification In Scalar And Dipolar Coupled Spins Using Multiple Quantum NMR : Developments Of Novel Methodologies." Thesis, 2008. http://hdl.handle.net/2005/793.

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Spin selective MQ-SQ correlation has been demonstrated by either selective pulses in homo-nuclear spin systems in isotropic and weakly orienting chiral media or by nonselective pulses in hetero-nuclear spin systems in strongly aligned media. As a consequence of the spin selective correlation, the coherence transfer pathway from MQ to SQ is spin state selective. This two dimensional approach enables the utilization of the passive couplings (remote couplings) to break a complex one dimensional spectrum into many sub spectra. Each sub spectrum contains fewer transitions and hence fewer couplings

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30

Cheng, Chi-Yuan, and 鄭啟遠. "Orientation Ordering of Water in Lyotropic Liquid Crystals using 2H Double Quantum Filtering NMR Spectral Analysis." Thesis, 2000. http://ndltd.ncl.edu.tw/handle/63605760307948968675.

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31

Chang, Han-Chen, та 張翰珍. "Expression and purification 13C- and 15N-labeled β-amyloid peptide and β-amyloid precursor protein 672-731(APP 672-731) for NMR structural analysis and study". Thesis, 2006. http://ndltd.ncl.edu.tw/handle/24635368587136075858.

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碩士<br>國立中正大學<br>分子生物研究所<br>94<br>Alzheimer’s disease (AD) is a neurodegenerative disorder characterized by the progressive deposition of the aggregated amyloid β-peptide (Aβ) on the cell surfaces and in the walls of cerebral blood vessels. Aβ is a 39-43 amino acid polypeptide derived from proteolytic cleavages of the β-amyloid precursor protein (APP) by β- and γ-secretase. There are three groups of mutation sites in APP found in AD patients. These mutation sites locate near the ?, β- and γ-secretase cutting sites. It is believed that mutations near the β- and γ-secretase cutting sites induce a

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32

Shukla, A., E. Khan, K. Srivastava, K. Sinha, P. Tandon, and Venu R. Vangala. "Study of hydrogen bonding interactions and chemical reactivity analysis of nitrofurantoin–3-aminobenzoic acid cocrystal using quantum chemical and spectroscopic (IR, Raman, 13C SS-NMR) approaches." 2017. http://hdl.handle.net/10454/12402.

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Yes<br>Investigations of structural reactivity, molecular interactions and vibrational characterization of pharmaceutical drugs are helpful in understanding their behaviour. The aim of this study is to determine the molecular, electronic and chemical properties of the antibiotic drug nitrofurantoin (NF), after cocrystallisation with 3-aminobenzoic acid (3ABA) and to understand how those changes lead to variation of properties in the cocrystal NF–3ABA. NF–3ABA formation is explained by stabilization via the hydrogen-bond network between NF and 3ABA molecules. It is thoroughly characterized by I

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