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Sample records for nmr spin-hamiltonian parameters

  1. Optical spectra and spin-Hamiltonian parameters of trivalent ytterbium in lead tungstate

    Indian Academy of Sciences (India)

    W-L Feng; X-M Li

    2011-01-01

    By using crystal-?eld theory, the optical spectra and spin-Hamiltonian parameters (abbr. SH parameters, i.e. the anisotropic factors $g_{\\|} g_{\\perp}$, and hyper?ne structure constants $A_{\\|}, A_{\\perp}$) of 171Yb3+ and 173Yb3+ isotopes in the tetragonal PbWO4 are calculated. The theoretical results agree well with the experimental values. The crystal-?eld parameters and the signs of the hyper?ne structure constants for both 171Yb3+ and 173Yb3+ isotopes are determined. The validities of the theoretical results are discussed.

  2. Calculations of the electronic levels, spin-Hamiltonian parameters and vibrational spectra for the CrCl3 layered crystals

    Science.gov (United States)

    Avram, C. N.; Gruia, A. S.; Brik, M. G.; Barb, A. M.

    2015-12-01

    Calculations of the Cr3+ energy levels, spin-Hamiltonian parameters and vibrational spectra for the layered CrCl3 crystals are reported for the first time. The crystal field parameters and the energy level scheme were calculated in the framework of the Exchange Charge Model of crystal field. The spin-Hamiltonian parameters (zero-field splitting parameter D and g-factors) for Cr3+ ion in CrCl3 crystals were obtained using two independent techniques: i) semi-empirical crystal field theory and ii) density functional theory (DFT)-based model. In the first approach, the spin-Hamiltonian parameters were calculated from the perturbation theory method and the complete diagonalization (of energy matrix) method. The infrared (IR) and Raman frequencies were calculated for both experimental and fully optimized geometry of the crystal structure, using CRYSTAL09 software. The obtained results are discussed and compared with the experimental available data.

  3. Spin-Hamiltonian parameters of Gd3+ ion in the room temperature tetragonal phase of BaTiO3

    International Nuclear Information System (INIS)

    The spin-Hamiltonian parameters (g factors g verticalstrokeverticalstroke, g perpendicularto, and zero-field splittings b20, b40, b44, b60, b64) of the 4f7 Gd3+ ion in the tetragonal phase of a BaTiO3 crystal are calculated through the diagonalization (of energy matrix) method based on the one-electron crystal field mechanism. In the calculations, the crystal field parameters are estimated from the superposition model with the structural data of the studied crystal. It is found that by using three adjustable intrinsic parameters anti Ak(R0) (k = 2, 4, 6) in the superposition model, the seven calculated spin-Hamiltonian parameters are in good agreement with the experimental values, suggesting that the diagonalization method based on one-electron crystal field mechanism is effective in the studies of spin-Hamiltonian parameters for 4f7 ions in crystals.

  4. Factors influencing concentration of V (4) complexes and parameters of the spin-hamiltonian in phosphate-vanadate semiconductor glasses

    International Nuclear Information System (INIS)

    The dependence is studied of the parameters of the spin-Hamiltonian, the nature of the chemical bond, the concentration of unpaired electrons and the splitting of the energy levels of the 3d ion of V(4) in the field of oxygen ligands on the composition of semiconducting phosphate-vanadate glasses mV2O5x(100-m)P2O5(m=100-2) and nonsemiconducting phosphate-vanadate glasses 24 CaOxV2O5x25 P2O5 by the EPR and electron-absorption methods. The dependences of the component of the g-tensor and of the hyperfine structure constant of the complex VOO4O are considered

  5. Research on the optical band positions, spin-Hamiltonian parameters and atom-position parameter of Co2+ ion in CdSe crystal

    Science.gov (United States)

    Mei, Yang; Zheng, Wen-Chen; Peng, Ren-Ming; Wei, Cheng-Fu

    2015-10-01

    The optical band positions and EPR (or spin-Hamiltonian) parameters (g factors g//, g? and zero-field splitting D) of Co2+ ion in the trigonally-distorted tetrahedral Cd2+ site of CdSe crystal are calculated simultaneously from the complete diagonalization (of energy matrix) method (CDM) based on the two-spin-orbit-parameter model. This model contains the contributions to the spectral data from both the spin-orbit parameters of central dn ion (i.e., one-spin-orbit-parameter model) in the conventional crystal-field theory and that of ligand ions via covalence effect. The calculated 12 optical band positions and three spin-Hamiltonian parameters using four adjustable parameters show reasonable agreement with the experimental values. The local atom-position parameter uloc (where the corresponding parameter u in the host CdSe crystal is unlikely) in the Co2+ center is also estimated from the calculations. The calculations of these spectral data from the CDM based on the conventional one-spin-orbit parameter model are also made for comparison. It is found that the calculated optical band positions are also close to the experimental values, but the calculated spin-Hamiltonian parameters are in poor agreement with the observed values. So, for the unified and reasonable calculations of optical and EPR data of dn ions in crystals (in particular, in the cases of ligand with large spin-orbit parameter), the CDM based on the two-spin-orbit-parameter model should be applied.

  6. Theoretical investigations on the spin Hamiltonian parameters and local structure for the tetragonal Pt3+ Center in BaTiO3

    International Nuclear Information System (INIS)

    The spin Hamiltonian parameters (g factors and the hyperfine structure constants) and the local structure for the tetragonal Pt3+ center in BaTiO3 are theoretically investigated from the improved perturbation formulas of these parameters for a 5d7 ion in a tetragonally elongated octahedron. The Jahn-Teller effect yields 0.05 ? longer Pt3+ - O2- bonds along the C4 axis. Under the uniaxial [001] stress of 0.17GPa, the impurity center shows a moderate decrease of 12% for the tetragonal elongation and a slight increase of 3% for the core polarization constant, leading to the decline of the anisotropy ?g (= g? - g//) and the increase of ?A (= A? - -A// ), respectively. The calculated spin Hamiltonian parameters show good agreement with the observed values. (author)

  7. Theoretical evaluation of the electron paramagnetic resonance spin Hamiltonian parameters for the impurity displacements for Fe3+ and Ru3+ in corundum

    Indian Academy of Sciences (India)

    Q Fu; S Y Wu; J Z Lin; J S Yao

    2007-03-01

    The impurity displacements for Fe3+ and Ru3+ in corundum (Al2O3) are theoretically studied using the perturbation formulas of the spin Hamiltonian parameters (zero-field splitting and anisotropic factors) for a 3d5 (with high spin $S = 5/2$) and a 4d5 (with low spin $S = 1/2$) ion in trigonal symmetry, respectively. According to the investigations, the nd5 ($n = 3$ and 4) impurity ions may not locate at the ideal Al3+ site but undergo axial displacements by about 0.132 Å and 0.170 Å for Fe3+ and Ru3+, respectively, away from the center of the ligand octahedron along the C3 axis. The calculated spin Hamiltonian parameters based on the above axial displacements show good agreement with the observed values. The validity of the results is discussed.

  8. Theoretical calculations of spin-Hamiltonian parameters for the (MoOX5)2? (X=Cl, Br) metallic complexes in solution or frozen-glass

    International Nuclear Information System (INIS)

    The spin-Hamiltonian parameters (g factors g//, g? and hyperfine structure constants A//, A?) of the (MoOX5)2? (X=Cl, Br) metallic complexes in solution or frozen-glass are calculated from the high-order perturbation formulas based on the two-mechanism model. In these formulas, the contributions to spin-Hamiltonian parameters due to both the widely-applied crystal-field (CF) mechanism and the charge-transfer (CT) mechanism (which is neglected in CF theory) are taken into account, and the needed CF and CT energy levels are obtained from the optical spectra. The calculated results with two adjustable parameters are in reasonable agreement with the experimental values. The calculations show that (i) the relative importance of CT mechanism in (MoOBr5)2? metallic complexes is larger than that in (MoOCl5)2? ones because of the stronger covalence of Mo5+–Br? combination, and (ii) in both (MoOCl5)2? and (MoOBr5)2? metallic complexes, the contributions to spin-Hamiltonian parameters due to CT mechanism should also be taken into account because of the high valence state of Mo5+ ion

  9. Theoretical studies of the spin-Hamiltonian parameters for the orthorhombic Pr4+ centers in Sr2CeO4 crystals

    Indian Academy of Sciences (India)

    Wen-Lin Feng

    2008-04-01

    Theoretical studies of spin-Hamiltonian (SH) parameters associated with Pr4+ in Sr2CeO4 single crystals have been made by using the complete diagonalizing energy matrix method (CDM) for the $4f^{1}$ electronic configuration. The calculated results are in excellent agreement with the experimental data. The negative signs of the anisotropic $g_{i}$-factors and hyperfine structure constants $A_{i}$ (where $i = ||$ or $\\perp$) for the orthorhombic Pr4+ ion in Sr2CeO4 are suggested from the calculations. By comparing the results obtained by the CDM with the experimental data, one finds it is valid to interpret the SH parameters for $4f^{1}$ ions in crystals. The results are discussed.

  10. An investigation on the defect structures and spin Hamiltonian parameters for the two orthorhombic Ti3+ centers in ZnWO4

    Science.gov (United States)

    Ding, Chang-Chun; Wu, Shao-Yi; Zhu, Qing-Sheng; Zhang, Zhi-Hong; Teng, Bao-Hua; Wu, Ming-He

    2015-11-01

    By employing the perturbation formulae of the spin Hamiltonian parameters (SHPs) (g factors gxx, gyy, gzz, hyperfine structure constants Axx, Ayy, Azz and superhyperfine parameters Axx', Ayy', Azz') for a 3d1 ion in orthorhombically elongated octahedra and tetrahedra, the defect structures and the experimental EPR spectra are theoretically and systematically investigated for the two orthorhombic Ti3+ centers C1 and C2 in ZnWO4. Center C1 is ascribed to the impurity Ti3+ at host W6+ site associated with two nearest neighbor oxygen vacancies due to charge compensation. The resultant tetrahedral [TiO4]5- cluster is determined to undergo the local orthorhombic elongation distortion, characterized by the axial distortion angle ?? (=?-?0?-6.84°) of the local impurity-ligand bond angle ? related to ?0 (?54.74°) and the perpendicular distortion angle ?? (=?-?0?2.5°) related to ?0 (?45°) of an ideal tetrahedron because of the Jahn-Teller effect. Center C2 is attributed to Ti3+ on Zn2+ site, and this octahedral [TiO6]9- cluster may experience the local axial elongation ?Z (?0.001 ?) and the planar bond angle variation ?? (?9.1°) due to the Jahn-Teller effect, resulting in a more regular oxygen octahedron. All the calculated SHPs (i.e., g factors for both centers, the hyperfine structure constants for center C2 and superhyperfine parameters of next nearest neighbor ligand W for center C1) show good agreement with the observed values. However, the theoretical results based on the previous assignment of center C1 as Ti3+ on W6+ site with only one nearest planar oxygen vacancy (i.e., five-fold coordinated octahedral [TiO5]7- cluster) show much worse agreement with the experimental data. The defect structures and the SHPs (especially the g anisotropies) are discussed for both centers. The present studies on the superhyperfine parameters of ligand W6+ for center C1 would be helpful to further investigations on the superhyperfine interactions of cation ligands which were rather scarcely treated before.

  11. Theoretical studies of the spin Hamiltonian parameters and local structures for the tetragonal Cu{sup 2+} and Ni{sup 3+} centers in Mg{sub 2}TiO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hua-Ming, E-mail: huamingzhang66@gmail.com [Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang 330063 (China); Wan, Xiong; Zhang, Zhi-Ming [Key Laboratory of Nondestructive Testing, Ministry of Education, Nanchang Hangkong University, Nanchang 330063 (China)

    2013-02-05

    Highlights: Black-Right-Pointing-Pointer Spin Hamiltonian parameters and local structures are analyzed for the impurity Cu{sup 2+} and Ni{sup 3+} centers in Mg{sub 2}TiO{sub 4}. Black-Right-Pointing-Pointer Ligand orbital and spin-orbit coupling contributions are included from the cluster approach due to moderate covalency. Black-Right-Pointing-Pointer Ligand octahedra experience relative elongations along C{sub 4} axis due to Jahn-Teller effect. - Abstract: The local structures of the two impurity Cu{sup 2+} (and Ni{sup 3+}) centers with low spin (S = 1/2) in Mg{sub 2}TiO{sub 4} are theoretically studied by using the perturbation formulas of the spin Hamiltonian parameters for 3d{sup 9} (and 3d{sup 7}) ions in tetragonally elongated octahedra. In these formulas, the tetragonal field parameters are quantitatively determined using the superposition model and the local structures of the impurity Cu{sup 2+} (and Ni{sup 3+}) centers, and the ligand orbital and spin-orbit coupling contributions are included on the basis of the cluster approach in view of moderate covalency for the studied systems. The [CuO{sub 6}]{sup 10-} and [NiO{sub 6}]{sup 9-}clusters on the substitutional Mg{sup 2+} site are found to suffer relative elongations by about {Delta}Z{sub Cu} ( Almost-Equal-To 3.2%) and {Delta}Z{sub Ni} ( Almost-Equal-To 0.7%) for the impurity Cu{sup 2+} and Ni{sup 3+} centers, respectively, along the C{sub 4} axis due to the Jahn-Teller effect. The calculated spin Hamiltonian parameters based on the above Jahn-Teller elongations show good agreement with the observed values. The results are discussed.

  12. Gravitational spin Hamiltonians from the S matrix

    CERN Document Server

    Vaidya, Varun

    2014-01-01

    We utilize generalized unitarity and recursion relations combined with effective field theory(EFT) techniques to compute spin dependent interaction terms for inspiralling binary systems in the post newtonian(PN) approximation. Using these methods offers great computational advantage over traditional techniques involving feynman diagrams, especially at higher orders in the PN expansion. As a specific example, we reproduce the spin-orbit interaction up to 2.5 PN order as also the leading order $S^2$(3PN) hamiltonian for an arbitrary massive object. We also obtain the unknown $S^3$(3.5PN) spin hamiltonian for an arbitrary massive object in terms of its low frequency linear response to gravitational perturbations, which was till now known only for a black hole. Furthermore, we derive the missing $S^4$ Hamiltonian at leading order(4PN) for an arbitrary massive object and establish that a minimal coupling of a massive elementary particle to gravity leads to a black hole structure. Finally, the Kerr metric is obtain...

  13. On Spin Hamiltonian fits to Moessbauer spectra of high-spin Fe(II) porphyrinate systems

    International Nuclear Information System (INIS)

    Fits to Moessbauer spectra of high-spin iron(II) porphyrinates have been applied to the Fe(II) model compounds octaethylporphyrin(1,2-dimethylimidazole) and tetra-paramethoxyporphyrin(1,2-dimethylimidazole). Moessbauer spectra have been measured on these compounds at 4.2 K in large applied fields. Spin Hamiltonians were used for fitting both the electronic and nuclear interactions. The fits are done by adjusting the Hamiltonian parameters to simultaneously minimize the total ?2 for three different applied fields. In order to get best fits, the EFG tensor need to be rotated relative to the ZFS tensor. A comparative sensitivity analysis of their Spin Hamiltonian parameters has also been done on the ZFS parameters D, and the EFG asymmetry parameter ?. The best fits suggest that both systems definitely have a negative quadrupole splitting, and that largest EFG component is tilted far from the z-axis of the ZFS tensor, which is likely to be near the heme normal.

  14. Quantum chemical calculations of NMR parameters.

    Czech Academy of Sciences Publication Activity Database

    Schöfberger, W.; Sychrovský, Vladimír; Trantírek, Lukáš

    Dordrecht : Springer, 2006 - (Šponer, J.; Lankaš, F.), s. 513-536 ISBN 978-1-4020-4794-7. - (Challenges and Advances in Computional Chemistry and Physics. 2) R&D Projects: GA ?R GA203/05/0388; GA MŠk(CZ) 1K04011 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z60220518 Keywords : NMR * quantum chemical calculations * chemical shielding * spin-spin coupling Subject RIV: CF - Physical ; Theoretical Chemistry

  15. Rovibrational and temperature effects in theoretical studies of NMR parameters

    DEFF Research Database (Denmark)

    Faber, Rasmus; Kaminsky, Jakub

    2016-01-01

    The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts ?) and spin-spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions for molecular equilibrium geometries creates a demand for zero point vibrational and temperature corrections. In this chapter we describe briefly the theory behind rovibrational corrections and review then some important contributions to this field.

  16. Modeling Ne-21 NMR parameters for carbon nanosystems.

    Czech Academy of Sciences Publication Activity Database

    Kupka, T.; Nieradka, M.; Kaminský, Jakub; Stobinski, L.

    2013-01-01

    Ro?. 51, ?. 10 (2013), s. 676-681. ISSN 0749-1581 R&D Projects: GA ?R GAP208/11/0105; GA MŠk(CZ) LH11033 Grant ostatní: AV ?R(CZ) M200551205 Institutional support: RVO:61388963 Keywords : Ne-21 NMR * GIAO NMR * molecular modeling * carbon nanostructures Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.559, year: 2013

  17. Noether's theorem and low symmetry aspects concerning the crystal (ligand) field Hamiltonians and spin Hamiltonians

    International Nuclear Information System (INIS)

    This review presents a concise summary of major findings arising from our recent studies concerning the symmetry properties of crystal/ligand field (CF/LF) Hamiltonians and spin Hamiltonians (SHs). First we provide a bird's-eye view of these studies. Then we overview (i) the pertinent basic concepts and notations (ii) the algebraic symmetry (AS) of Hamiltonians for continuous rotational symmetry (CRS) cases, and (iii) the concepts of the rotational invariants and moments of CF Hamiltonians. This enables a new look from the point of view of the Noether's theorem on the properties of CF/LF Hamiltonians and SHs invariant under CRS, i.e. hexagonal II, tetragonal II, trigonal II, monoclinic, and triclinic ones. An important theorem and a conjecture on the conserved quantities stipulated by Noether's theorem for the Hamiltonians in question formulated by us helps to elucidate the interrelationships and deeper meaning of the concepts involved. Implications of the existence of the conserved quantities for interpretation of experimental CF parameter (CFP) datasets are encapsulated in five corollaries. These considerations reveal that the feasibility of determination of CFPs from fitting experimental spectra and the reduction of the existing higher-order rotational invariants for hexagonal type II and cubic symmetry require reinterpretation. This novel approach enables adoption of better fitting strategies utilizing welldefined conserved quantities, which are invariant under CRS. The advantages of this approach are illustrated using the CFP datasets reported in literature for RE3+ (4fN) ions in LiYF4. This review deals also with the fundamental intricate aspects, hitherto not fully understood, concerning the CF Hamiltonians for the 'low symmetry' cases, including the CRS cases as well as orthorhombic ones. This includes: (1) selection of the axis systems, (2) types of CF parameters and their properties, (3) introduction of a new notion of a nominal axis system for the fitted CFP datasets, (4) implications of the Noether's theorem and the AS of CF Hamiltonians, (5) correlation properties among CFP datasets, (6) the rotational degrees of freedom and the reduction of the number of independent CFPs, and (7) extension of the multiple correlated fitting technique. Clarification of these intricate aspects enables us to provide a general framework aimed at achieving an increased compatibility and reliability of CFP datasets for transition ions at low symmetry sites in crystals. The usefulness of this framework is illustrated by reanalysis of the CFP datasets for Nd3+ (Pr3+ ) in NdGaO3 (PrGaO3) and RNiO3

  18. Theoretical modeling of NMR parameters for nucleic acids and peptides.

    Czech Academy of Sciences Publication Activity Database

    Sychrovský, Vladimír

    Coimbra : -, 2008. s. 58-59. [Polyelectrolytes. 16.06.2008-19.06.2008, Coimbra ] R&D Projects: GA ?R GA203/05/0388; GA AV ?R IAA400550701 Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR * nucleic acids * peptides Subject RIV: CF - Physical ; Theoretical Chemistry

  19. Does nonplanarity of nucleic acid bases affect NMR parameters?.

    Czech Academy of Sciences Publication Activity Database

    Voká?ová, Zuzana; Trantírek, Lukáš; Sychrovský, Vladimír

    Wroclaw : Wroclaw University of Technology, 2010. P61-P61. [Modeling & Design of Molecular Materials 2010. 04.07.2010-08.07.2010, Wroclaw] R&D Projects: GA ?R GAP205/10/0228; GA ?R GPP208/10/P398 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z60220518 Keywords : NMR * nucleic acid Subject RIV: CF - Physical ; Theoretical Chemistry

  20. Spin Hamiltonian, order out of a Coulomb phase, and pseudocriticality in the frustrated pyrochlore Heisenberg antiferromagnet FeF3

    Science.gov (United States)

    Sadeghi, Azam; Alaei, Mojtaba; Shahbazi, Farhad; Gingras, Michel J. P.

    2015-04-01

    FeF3, with its half-filled Fe3 +3 d orbital, hence zero orbital angular momentum and S =5 /2 , is often put forward as a prototypical highly frustrated classical Heisenberg pyrochlore antiferromagnet. By employing ab initio density functional theory, we obtain an effective spin Hamiltonian for this material. This Hamiltonian contains nearest-neighbor antiferromagnetic Heisenberg, biquadratic, and Dzyaloshinskii-Moriya interactions as dominant terms and we use Monte Carlo simulations to investigate the nonzero temperature properties of this minimal model. We find that upon decreasing temperature, the system passes through a Coulomb phase, composed of short-range correlated coplanar states, before transforming into an "all-in/all-out" (AIAO) state via a very weakly first-order transition at a critical temperature Tc?22 K, in good agreement with the experimental value for a reasonable set of Coulomb interaction U and Hund's coupling JH describing the material. Despite the transition being first order, the AIAO order parameter evolves below Tc with a power-law behavior characterized by a pseudo "critical exponent" ? ?0.18 in accord with experiment. We comment on the origin of this unusual ? value.

  1. NMR and FTIR characterization of petroleum residues: structural parameters and correlations

    International Nuclear Information System (INIS)

    Heavy petroleum residues can be used as raw materials in the production of various carbon products, notably isotropic and anisotropic pitches and different types of coke. The chemical characterization of these residues, and carbon materials in general, is a challenge that has to be addressed in order to allow the adequate optimization of production processes. In this study, petroleum residues of different refineries were studied by NMR, FTIR and elemental analysis. Optimum parameters were determined for NMR analysis and diffuse reflectance spectroscopy (DRIFTS), a technique that is usually applied to solid materials but was shown to yield good quality spectra for these samples. Correlations were found between NMR and FTIR results for the aromaticity index, a structural parameter widely used in the study of mesophase formation in pitches, as well as between C/H ratios and the aromaticity index. Other structural parameters of interest were also obtained. (author)

  2. NMR spectroscopy using liquid crystal solvents

    CERN Document Server

    Emsley, JW

    2013-01-01

    NMR Spectroscopy using Liquid Crystal Solvents covers the importance of using a liquid crystal solvent in NMR to derive nuclear dipolar spin-spin coupling constants. This book is composed of ten chapters, and begins with a brief description of the features and benefits of liquid crystal in NMR spectroscopic analysis. The succeeding chapters deal with the mode of operation of nuclear spin Hamiltonian for partially oriented molecules and the analysis of NMR spectra of partially oriented molecules, as well as the determination of rigid molecule structure. These topics are followed by discussions

  3. Quadrupole coupling parameters and structural aspects of crystalline and amorphous solids by NMR and NQR

    International Nuclear Information System (INIS)

    NMR and NQR techniques were combined to obtain the quadrupole coupling constant (Qcc) and asymmetry parameter (?) and extract structural information for several borate, gallate, and metavanadate compounds and glasses. 71Ga and 69Ga NMR was used to study crystalline ?-Ga2O3 and several gallate glasses. Quadrupole parameters were acquired for GaO6 and GaO4 units in ?-Ga2O3 by the computer simulation of the NMR powder patterns. A sensitive CW NQR spectrometer was built to detect NQR resonances below 2 MHz. The spectrometer includes a modified Robinson oscillator-detector, a new bi-symmetric square wave Zeeman modulator and a computerized data acquisition system. 51V (I = 7/2) NQR resonances below 850 kHz were detected for several metavanadates at both room temperature and liquid nitrogen temperature. Two methods, Zeeman perturbed NQR powder pattern and 10B NQR, can be employed to obtain both Qcc and ?. With a double coil tank circuit design, pure 11B NQR was used to determine the fraction of borons in BO3 and BO4 configurations in hydrated zinc borates. 11B NMR and NQR were also used to study lead borate glasses

  4. Quadrupole coupling parameters and structural aspects of crystalline and amorphous solids by NMR and NQR

    Energy Technology Data Exchange (ETDEWEB)

    Mao, Degen.

    1991-01-01

    NMR and NQR techniques were combined to obtain the quadrupole coupling constant (Qcc) and asymmetry parameter ({eta}) and extract structural information for several borate, gallate, and metavanadate compounds and glasses. {sup 71}Ga and {sup 69}Ga NMR was used to study crystalline {beta}-Ga{sub 2}O{sub 3} and several gallate glasses. Quadrupole parameters were acquired for GaO{sub 6} and GaO{sub 4} units in {beta}-Ga{sub 2}O{sub 3} by the computer simulation of the NMR powder patterns. A sensitive CW NQR spectrometer was built to detect NQR resonances below 2 MHz. The spectrometer includes a modified Robinson oscillator-detector, a new bi-symmetric square wave Zeeman modulator and a computerized data acquisition system. {sup 51}V (I = 7/2) NQR resonances below 850 kHz were detected for several metavanadates at both room temperature and liquid nitrogen temperature. Two methods, Zeeman perturbed NQR powder pattern and {sup 10}B NQR, can be employed to obtain both Qcc and {eta}. With a double coil tank circuit design, pure {sup 11}B NQR was used to determine the fraction of borons in BO{sub 3} and BO{sub 4} configurations in hydrated zinc borates. {sup 11}B NMR and NQR were also used to study lead borate glasses.

  5. Quadrupole Coupling Parameters and Structural Aspects of Crystalline and Amorphous Solids by NMR and Nqr.

    Science.gov (United States)

    Mao, Degen

    Nuclear quadrupole interaction is very sensitive to the local electron distribution and chemical bondings. NMR and NQR techniques have been combined to obtain the quadrupole coupling constant ({Qcc}) and asymmetry parameter (eta) and extract structural information for several borate, gallate, and metavanadate compounds and glasses. ^{71}Ga and ^{69}Ga NMR has been used to study crystalline beta-Ga _2O_3 and several gallate glasses. Quadrupole parameters were acquired for GaO_6 and GaO_4 units in beta-Ga_2 O_3 by the computer simulation of the NMR powder patterns. A sensitive CW NQR spectrometer was built to detect NQR resonances below 2 MHz. The spectrometer includes a modified Robinson oscillator-detector, a new bi-symmetric square wave Zeeman modulator and a computerized data acquisition system. ^{51}V (I = 7/2) NQR resonances below 850 kHz have been detected for several metavanadates at both room temperature and liquid nitrogen temperature. Quadrupole parameters thus obtained are an order of magnitude more accurate than values obtained by previous NMR studies. For a spin 3/2 nucleus, the pure NQR frequency {Q_{cc}over 2}sqrt{1+{eta^2over 3}}is insufficient to determine either Q_{cc} or eta. However, two methods, Zeeman perturbed NQR powder pattern and ^{10}B NQR, can be employed to obtain both Q_{cc } and eta. An example is given for ^{11}B in CaO-B_2O_3. With a double coil tank circuit design, pure ^ {11}B NQR was used to determine the fraction of borons in BO_3 and BO _4 configurations in hydrated zinc borates. ^{11}B NMR and NQR were also used to study lead borate glasses. Small changes in Q_{cc} (less than 2%) and eta (less than 0.1) suggest that BO_3 units with non-bridging oxygens are not present in the lead borate glasses.

  6. NMR Principles

    OpenAIRE

    Hore, PJ

    2010-01-01

    The basic theory behind NMR spectroscopy is described. The various NMR parameters that can be obtained from NMR spectra are explained, including the chemical shift, spin-spin coupling, and relaxation. Some explanation of the theory of how NMR is detected is also presented. © 1999 Elsevier Ltd All rights reserved.

  7. Exact two-component relativistic theory for NMR parameters: general formulation and pilot application.

    Science.gov (United States)

    Sun, Qiming; Xiao, Yunlong; Liu, Wenjian

    2012-11-01

    The previously proposed exact two-component (X2C) relativistic theory of nuclear magnetic resonance (NMR) parameters [Q. Sun, W. Liu, Y. Xiao, and L. Cheng, J. Chem. Phys. 131, 081101 (2009)] is reformulated to accommodate two schemes for kinetic balance, five schemes for magnetic balance, and three schemes for decoupling in a unified manner, at both matrix and operator levels. In addition, three definitions of spin magnetization are considered in the coupled-perturbed Kohn-Sham equation. Apart from its simplicity, the most salient feature of X2C-NMR lies in that its diamagnetic and paramagnetic terms agree individually with the corresponding four-component counterparts for any finite basis. For practical applications, five approximate schemes for the first order coupling matrix X(10) and four approximate schemes for the treatment of two-electron integrals are introduced, which render the computations of X2C-NMR very much the same as those of approximate two-component approaches. PMID:23145715

  8. NMR and FTIR characterization of petroleum residues: structural parameters and correlations

    Scientific Electronic Library Online (English)

    Alexandre T., Castro.

    2006-10-01

    Full Text Available Resíduos pesados de petróleo podem ser usados como matéria-prima na produção de diversos materiais de carbono, como piches, isotrópicos e anisotrópicos, e diferentes tipos de coque. A caracterização química destes resíduos, e de materiais de carbono em geral, é um desafio que deve ser abordado para [...] que se possa otimizar adequadamente estes processos de produção. Neste trabalho, resíduos de petróleo de diferentes refinarias foram analisados por RMN, FTIR e análise elementar. Parâmetros de análise foram otimizados para a técnica de RMN e espectroscopia no infravermelho por refletância difusa, uma técnica geralmente aplicada a materiais sólidos, mas que gerou espectros de boa qualidade para estas amostras. Correlações foram encontradas entre os índices de aromaticidade por RMN e FTIR, um parâmetro largamente usado no estudo da formação da mesofase, bem como entre a razão C/H e o índice de aromaticidade. Outros parâmetros estruturais de interesse também foram determinados. Abstract in english Heavy petroleum residues can be used as raw materials in the production of various carbon products, notably isotropic and anisotropic pitches and different types of coke. The chemical characterization of these residues, and carbon materials in general, is a challenge that has to be addressed in orde [...] r to allow the adequate optimization of production processes. In this study, petroleum residues of different refineries were studied by NMR, FTIR and elemental analysis. Optimum parameters were determined for NMR analysis and diffuse reflectance spectroscopy (DRIFTS), a technique that is usually applied to solid materials but was shown to yield good quality spectra for these samples. Correlations were found between NMR and FTIR results for the aromaticity index, a structural parameter widely used in the study of mesophase formation in pitches, as well as between C/H ratios and the aromaticity index. Other structural parameters of interest were also obtained.

  9. Thermal and solvent effects on NMR spectroscopy parameters of a prototypical Chagas disease drug

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2011-07-01

    Full text. Hydrogen bonds in liquids can be of crucial importance for solvent effects in spectroscopy. We have herein computed the nuclear magnetic spin-spin coupling constants (SSCC) involving 15N and 1H nuclei motivated by the relevance of these couplings for the indirect detection of the 15N chemical shifts. Such nJ(N,H) couplings are now also taken as probes for obtaining structural information in proteins. In this work, we focus on the J-couplings; a complete analysis of the NMR spectral data for the compounds studied can be found in previous papers. Thermal and solvent effects on the SSCCs of metronidazole (1) were studied computationally with appropriate quantum-chemical methods. Metronidazole may serve as a model compound to investigate the influence of solvent molecules on the NMR spin-spin coupling constants in heterocyclic rings. We find a hydrogen bond between 1 and a solvent water molecule that is associated with a bond critical point between the imidazole N-3 atom and a water H atom. AIM analysis indicates this hydrogen bond to be mainly electrostatic in nature. Simple static SSCC calculations in vacuo underestimate the nJ(N-3,H) coupling constants because of the neglect of hydrogen bonding. PCM-based treatments perform reasonably well because of the electrostatic character of the hydrogen bond. For more reliable predictions, it is important to take into account the dynamics of the system and to include nearby solvent molecules explicitly. The reduction of the hyperconjugative interactions involving the sigma CH bond or the sigma {sup *}CH antibond (with the coupling nucleus H) that is found in solution appears to be correlated to the reduction of coupling pathways in the imidazole ring. Since nuclear spin orientation information is transferred electronically to the other nuclei in the molecule, experimentally determined J-couplings directly reflect the nature of the chemical bond involved.106,107 Unlike most other NMR properties, which can be understood on the basis of semiclassical physics, J-coupling is a purely quantum- mechanical phenomenon. The present results provide evidence that hyperconjugative effects in solute molecules are not due to changes in geometric parameters upon solvation, but arise from the direct response of the electronic wave function to the presence of the solvent, which can be represented by discrete molecules and/or the dielectric bulk. We believe that our findings may be helpful to rationalize the relation between NMR parameters and the interactions in hydrogen-bonded complexes. Further applications along these lines are in progress. (author)

  10. Thermal and solvent effects on NMR spectroscopy parameters of a prototypical Chagas disease drug

    International Nuclear Information System (INIS)

    Full text. Hydrogen bonds in liquids can be of crucial importance for solvent effects in spectroscopy. We have herein computed the nuclear magnetic spin-spin coupling constants (SSCC) involving 15N and 1H nuclei motivated by the relevance of these couplings for the indirect detection of the 15N chemical shifts. Such nJ(N,H) couplings are now also taken as probes for obtaining structural information in proteins. In this work, we focus on the J-couplings; a complete analysis of the NMR spectral data for the compounds studied can be found in previous papers. Thermal and solvent effects on the SSCCs of metronidazole (1) were studied computationally with appropriate quantum-chemical methods. Metronidazole may serve as a model compound to investigate the influence of solvent molecules on the NMR spin-spin coupling constants in heterocyclic rings. We find a hydrogen bond between 1 and a solvent water molecule that is associated with a bond critical point between the imidazole N-3 atom and a water H atom. AIM analysis indicates this hydrogen bond to be mainly electrostatic in nature. Simple static SSCC calculations in vacuo underestimate the nJ(N-3,H) coupling constants because of the neglect of hydrogen bonding. PCM-based treatments perform reasonably well because of the electrostatic character of the hydrogen bond. For more reliable predictions, it is important to take into account the dynamics of the system and to include nearby solvent molecules explicitly. The reduction of the hyperconjugative interactions involving the sigma CH bond or the sigma *CH antibond (with the coupling nucleus H) that is found in solution appears to be correlated to the reduction of coupling pathways in the imidazole ring. Since nuclear spin orientation information is transferred electronically to the other nuclei in the molecule, experimentally determined J-couplings directly reflect the nature of the chemical bond involved.106,107 Unlike most other NMR properties, which can be understood on the basis of semiclassical physics, J-coupling is a purely quantum- mechanical phenomenon. The present results provide evidence that hyperconjugative effects in solute molecules are not due to changes in geometric parameters upon solvation, but arise from the direct response of the electronic wave function to the presence of the solvent, which can be represented by discrete molecules and/or the dielectric bulk. We believe that our findings may be helpful to rationalize the relation between NMR parameters and the interactions in hydrogen-bonded complexes. Further applications along these lines are in progress. (author)

  11. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    CERN Document Server

    Farberovich, Oleg V; Soldatov, Alexander V

    2014-01-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density functional scheme for calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange couplings parameters linking the nickel ions with a silicon substrate. In this article we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on a silicon surface. The solution of the problem of the entanglement between a spin states in N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement. We have studied the Rabi oscillations to evaluate the N-spin qubits syst...

  12. Non-Linear Problems in NMR: Application of the DFM Variation of Parameters Method

    Science.gov (United States)

    Erker, Jay Charles

    This Dissertation introduces, develops, and applies the Dirac-McLachlan-Frenkel (DFM) time dependent variation of parameters approach to Nuclear Magnetic Resonance (NMR) problems. Although never explicitly used in the treatment of time domain NMR problems to date, the DFM approach has successfully predicted the dynamics of optically prepared wave packets on excited state molecular energy surfaces. Unlike the Floquet, average Hamiltonian, and Van Vleck transformation methods, the DFM approach is not restricted by either the size or symmetry of the time domain perturbation. A particularly attractive feature of the DFM method is that measured data can be used to motivate a parameterized trial function choice and that the DFM theory provides the machinery to provide the optimum, minimum error choices for these parameters. Indeed a poor parameterized trial function choice will lead to a poor match with real experiments, even with optimized parameters. Although there are many NMR problems available to demonstrate the application of the DFM variation of parameters, five separate cases that have escaped analytical solution and thus require numerical methods are considered here: molecular diffusion in a magnetic field gradient, radiation damping in the presence of inhomogeneous broadening, multi-site chemical exchange, and the combination of molecular diffusion in a magnetic field gradient with chemical exchange. The application to diffusion in a gradient is used as an example to develop the DFM method for application to NMR. The existence of a known analytical solution and experimental results allows for direct comparison between the theoretical results of the DFM method and Torrey's solution to the Bloch equations corrected for molecular diffusion. The framework of writing classical Bloch equations in matrix notation is then applied to problems without analytical solution. The second example includes the generation of a semi-analytical functional form for the free precession and spin echo signals for a single, radiation damped, symmetric, inhomogenously broadened line. Although an analytical solution for the dynamics of the radiation damped single isochromat with and without homogeneous broadening is well known, the corresponding case involving symmetric inhomogeneous broadening has escaped solution to date. Although, an analytical theorem was developed to describe the tip angle |??|of the on resonance central vector of the inhomogeneous distribution due to the cumulative effect of radiation damping feedback, no insight into the magnetization dynamics during radiation damping are offered. Several trial functions were optimized with the DFM approach to obtain semi-analytical estimates of the free precession and spin echo signals with symmetric inhomogeneous broadening for the first time. The effect of inhomogeneous distribution function asymmetry in addition to sample demagnetization can also be treated using this approach. Initial results describing multi-site chemical exchange will be presented. It will be shown that the simplest trial function leads to the original treatment by Meiboom. The concept of multi-site exchange is then expanded to a continuum of exchange by proposing a chemical shift distribution where amplitude is proportional to shift probability. As an example, a symmetric Gaussian distribution is used to reproduce the expected result of mimicking diffusion effects on relaxation times. Finally the DFM method is applied to the composite problem of molecular diffusion in a magnetic field gradient with chemical exchange. The modeling of biologically relevant ion channels, which originally motivated this work, is treated as a two site exchange problem where ions in solution have a much higher diffusion coefficient than bound ions. Simulations for both the application of static magnetic field gradients and RF magnetic field gradients are presented.

  13. Essential Parameters for Structural Analysis and Dereplication by 1H NMR Spectroscopy

    Science.gov (United States)

    2015-01-01

    The present study demonstrates the importance of adequate precision when reporting the ? and J parameters of frequency domain 1H NMR (HNMR) data. Using a variety of structural classes (terpenoids, phenolics, alkaloids) from different taxa (plants, cyanobacteria), this study develops rationales that explain the importance of enhanced precision in NMR spectroscopic analysis and rationalizes the need for reporting ?? and ?J values at the 0.1–1 ppb and 10 mHz level, respectively. Spectral simulations paired with iteration are shown to be essential tools for complete spectral interpretation, adequate precision, and unambiguous HNMR-driven dereplication and metabolomic analysis. The broader applicability of the recommendation relates to the physicochemical properties of hydrogen (1H) and its ubiquity in organic molecules, making HNMR spectra an integral component of structure elucidation and verification. Regardless of origin or molecular weight, the HNMR spectrum of a compound can be very complex and encode a wealth of structural information that is often obscured by limited spectral dispersion and the occurrence of higher order effects. This altogether limits spectral interpretation, confines decoding of the underlying spin parameters, and explains the major challenge associated with the translation of HNMR spectra into tabulated information. On the other hand, the reproducibility of the spectral data set of any (new) chemical entity is essential for its structure elucidation and subsequent dereplication. Handling and documenting HNMR data with adequate precision is critical for establishing unequivocal links between chemical structure, analytical data, metabolomes, and biological activity. Using the full potential of HNMR spectra will facilitate the general reproducibility for future studies of bioactive chemicals, especially of compounds obtained from the diversity of terrestrial and marine organisms. PMID:24895010

  14. Isotropic chemical shifts and quadrupolar parameters of oxygen-17 using dynamic-angle spinning NMR

    International Nuclear Information System (INIS)

    Several oxygen-17-enriched silicates were studied using dynamic-angle spinning (DAS) NMR spectroscopy at two magnetic field strengths. The DAS method averages second-order quadrupolar interactions by reorienting a sample about a time-dependent axis, thereby yielding high-resolution spectra for half-odd integer spin quadrupolar nuclei such as oxygen-17. A narrow spectral line is observed for each distinct oxygen site in a powdered sample at the sum of the isotropic chemical shift and the field-dependent isotropic second-order quadrupolar shift. Using equations for the total shift observed at two field strengths, the chemical shift is uniquely determined together with a product of the quadrupolar coupling constant (CQ = e2qQ/h) and the quadrupolar asymmetry parameter (?). For one silicate, the authors demonstrate a computer program that uses the isotropic shifts and quadrupolar products as constraints and provides simulations of overlapped magic-angle spinning line shapes. In this way the quadrupolar parameters, CQ and ?, are determined separately for each crystallographic site. The silicates studied include the discrete orthosilicates larnite (Ca2SiO4) and forsterite (Mg2SiO4), as well as diopside (CaMgSi2O6), wollastonite (CaSiO3), and clinoenstatite (MgSiO3), which are minerals composed of chains of silicon-oxygen tetrahedra. 49 refs., 2 figs., 2 tabs

  15. Microscopic anisotropy revealed by NMR double pulsed field gradient experiments with arbitrary timing parameters.

    Science.gov (United States)

    Ozarslan, Evren; Basser, Peter J

    2008-04-21

    We consider a general double pulsed field gradient experiment with arbitrary experimental parameters and calculate an exact expression for the NMR signal attenuation from restricted geometries, which is valid at long wavelengths, i.e., when the product of the gyromagnetic ratio of the spins, the pulsed gradients' duration, and their magnitude is small compared to the reciprocal of the pore size. It is possible to observe microscopic anisotropy within the pore space induced by the boundaries of the pore, which can be used to differentiate restricted from free or multicompartmental diffusion and to estimate a characteristic pore dimension in the former case. Explicit solutions for diffusion taking place between parallel plates as well as in cylindrical and spherical pores are provided. In coherently packed cylindrical pores, it is possible to measure simultaneously the cylinders' orientation and diameter using small gradient strengths. The presence of orientational heterogeneity of cylinders is addressed, and a scheme for differentiating microscopic from ensemble anisotropy is proposed. PMID:18433239

  16. Solid state NMR and bioequivalence comparison of the pharmacokinetic parameters of two formulations of clindamycin

    KAUST Repository

    Al-Talla, Zeyad

    2011-01-01

    Objective: The purpose of this study was to compare the pharmacokinetic parameters and determine the bioequivalence of a generic formulation of clindamycin that is sold in the local markets in the Middle East (Clindox® 150 mg capsule; test) with a reference formulation (Dalacin C® 150 mg capsule) in healthy adult male volunteers. Methods: A single-dose, open-label, 2-period crossover study was conducted. Healthy male volunteers were randomly assigned to oral administration of a single treatment of the reference and test formulations. The same groups were given the alternate formulation. After dosing, serial blood samples were withdrawn for a period of 24 h. Serum harvested from the blood samples was analyzed for clindamycin by high performance liquid chromatography (HPLC) with ultraviolet detection. Pharmacokinetic parameters, including AUC0-?, AUC 0-t, Cmax, Ke, tmax and t 1/2 were determined from the serum concentrations for both formulations (test and reference). The products were tested for bioequivalence after log-transformation of the data. Results: 24 healthy adult male volunteers from Jordan (mean [SD] age, 28.8 (7.7) years (range 19-45 years); height, 175.8 (10.6) cm (range 159.0-192.0 cm); weight, 75.6 (11.0) kg (range 58-101 kg); and body mass index, 24.4 (1.8) kg/m2 (range 21.3-28 kg/m2)) were enrolled in and completed the study. The 13C NMR spectra for both Dalacin C® and Clindox® showed 18 distinct lines associated with the 18 different carbon atoms. Conclusion: The statistical comparison suggested that Clindox® capsules are bioequivalent to Dalacin C® capsules. The 13C CPMAS results confirmed that the two drugs exhibit typical clindamycin spectra. ©2011 Dustri-Verlag Dr. K. Feistle.

  17. The effects of fast molecular motions and nuclear delocalisation on NMR parameters.

    Czech Academy of Sciences Publication Activity Database

    Dra?ínský, Martin; Hodgkinson, P.

    Santiago : -, 2014. OP039. [WATOC 2014. Congress of the World Association of Theoretical and Computational Chemists /10./. 05.10.2014-10.10.2014, Santiago] R&D Projects: GA ?R GA13-24880S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * molecular dynamics * DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry

  18. Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics.

    Czech Academy of Sciences Publication Activity Database

    Dra?ínský, Martin; Hodgkinson, P.

    2014-01-01

    Ro?. 20, ?. 8 (2014), s. 2201-2207. ISSN 0947-6539 Grant ostatní: Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : density functional calculations * isotope effects * NMR spectroscopy * nuclear delocalisation * path integral molecular dynamics Subject RIV: CC - Organic Chemistry Impact factor: 5.731, year: 2014

  19. Ground-State Analysis for an Exactly Solvable Coupled-Spin Hamiltonian

    Directory of Open Access Journals (Sweden)

    Eduardo Mattei

    2013-11-01

    Full Text Available We introduce a Hamiltonian for two interacting su(2 spins. We use a mean-field analysis and exact Bethe ansatz results to investigate the ground-state properties of the system in the classical limit, defined as the limit of infinite spin (or highest weight. Complementary insights are provided through investigation of the energy gap, ground-state fidelity, and ground-state entanglement, which are numerically computed for particular parameter values. Despite the simplicity of the model, a rich array of ground-state features are uncovered. Finally, we discuss how this model may be seen as an analogue of the exactly solvable p+ip pairing Hamiltonian.

  20. Quantum model of a solid-state spin qubit: Ni cluster on a silicon surface by the generalized spin Hamiltonian and X-ray absorption spectroscopy investigations

    Science.gov (United States)

    Farberovich, Oleg V.; Mazalova, Victoria L.; Soldatov, Alexander V.

    2015-11-01

    We present here the quantum model of a Ni solid-state electron spin qubit on a silicon surface with the use of a density-functional scheme for the calculation of the exchange integrals in the non-collinear spin configurations in the generalized spin Hamiltonian (GSH) with the anisotropic exchange coupling parameters linking the nickel ions with a silicon substrate. In this model the interaction of a spin qubit with substrate is considered in GSH at the calculation of exchange integrals Jij of the nanosystem Ni7-Si in the one-electron approach taking into account chemical bonds of all Si-atoms of a substrate (environment) with atoms of the Ni7-cluster. The energy pattern was found from the effective GSH Hamiltonian acting in the restricted spin space of the Ni ions by the application of the irreducible tensor operators (ITO) technique. In this paper we offer the model of the quantum solid-state N-spin qubit based on the studying of the spin structure and the spin-dynamics simulations of the 3d-metal Ni clusters on the silicon surface. The solution of the problem of the entanglement between spin states in the N-spin systems is becoming more interesting when considering clusters or molecules with a spectral gap in their density of states. For quantifying the distribution of the entanglement between the individual spin eigenvalues (modes) in the spin structure of the N-spin system we use the density of entanglement (DOE). In this study we have developed and used the advanced high-precision numerical techniques to accurately assess the details of the decoherence process governing the dynamics of the N-spin qubits interacting with a silicon surface. We have studied the Rabi oscillations to evaluate the N-spin qubits system as a function of the time and the magnetic field. We have observed the stabilized Rabi oscillations and have stabilized the quantum dynamical qubit state and Rabi driving after a fixed time (0.327 ?s). The comparison of the energy pattern with the anisotropic exchange models conventionally used for the analysis of this system and, with the results of the experimental XANES spectra, shows that our complex investigations provide a good description of the pattern of the spin levels and the spin structures of the nanomagnetic Ni7 qubit. The results are discussed in the view of the general problem of the solid-state spin qubits and the spin structure of the Ni cluster.

  1. NMR Parameters Determination through ACE Committee Machine with Genetic Implanted Fuzzy Logic and Genetic Implanted Neural Network

    Directory of Open Access Journals (Sweden)

    Asoodeh Mojtaba

    2015-06-01

    Full Text Available Free fluid porosity and rock permeability, undoubtedly the most critical parameters of hydrocarbon reservoir, could be obtained by processing of nuclear magnetic resonance (NMR log. Despite conventional well logs (CWLs, NMR logging is very expensive and time-consuming. Therefore, idea of synthesizing NMR log from CWLs would be of a great appeal among reservoir engineers. For this purpose, three optimization strategies are followed. Firstly, artificial neural network (ANN is optimized by virtue of hybrid genetic algorithm-pattern search (GA-PS technique, then fuzzy logic (FL is optimized by means of GA-PS, and eventually an alternative condition expectation (ACE model is constructed using the concept of committee machine to combine outputs of optimized and non-optimized FL and ANN models. Results indicated that optimization of traditional ANN and FL model using GA-PS technique significantly enhances their performances. Furthermore, the ACE committee of aforementioned models produces more accurate and reliable results compared with a singular model performing alone.

  2. First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

    International Nuclear Information System (INIS)

    NMR parameters of 73Ge and 17O in vitreous GeO2 and quartz GeO2, including the isotropic shifts, the quadrupole coupling constants CQ, and the electric-field-gradient asymmetry parameters ?, are determined through density functional calculations. Clear correlations are established between 73Ge shifts and the mean of the four neighboring Ge-O-Ge bond angles, and between CQ and ? parameters of 17O and the local Ge-O-Ge angle. Available experimental data for CQ and the corresponding established correlation are used to extract the value of 135 deg. for the average Ge-O-Ge angle in vitreous GeO2. The features of the Ge-O-Ge bond angle distribution of vitreous GeO2 derived in this work are consistent with those inferred from other experimental probes.

  3. The effects of some parameters on the calculated 1H NMR relaxation times of cell water

    International Nuclear Information System (INIS)

    The effect of some parameters on the longitudinal and transverse relaxation times is calculated and a comparison between the calculated relaxation times with the results of different measurements is made. (M.S.)

  4. Calculated 13C NMR relaxation parameters for a restricted internal diffusion model. Application to methionine relaxation in dihydrofolate reductase

    International Nuclear Information System (INIS)

    13C NMR relaxation parameters, T1, T2, and NOE, have been calculated based on a model assuming internal rotational diffusion subject to boundary conditions limiting the range of motion. Numerical results are presented as a function of diffusion coefficients D0 and D/sub i/ and angle ? defined as in the free internal rotation calculation, as well as 2theta, the allowed range of motion. Relaxation times vary from values expected in the absence of internal motion to values slightly below those calculated using the free internal rotation model as the range is increased from 0 to 3600. The discrepancy in the latter comparison arises from the boundary condition preventing diffusion from 180+ to 180-. Changes in T2 are typically monotonic or nearly monotonic as a function of theta; however, changes in T1 and NOE values are markedly nonmonotonic for D0 approx. 6 s-1 and for certain values of D/sub i/. Criteria for the applicability of the present calculations to the analysis of 13C NMR relaxation data obtained in studies of macromolecules undergoing restricted internal motion have been suggested. The results have been generalized to the case of multiple internal rotations, specifically for the problem of one free and one restricted diffusional process. In general, two types of rotation are not commutative. This model has been applied to relaxation data recently obtained for the methionine methyl resonances of specifically 13C-labeled dihydrofolate reductase obtained from S. faecium. The results indicate that the data can be readily explained by assuming rapid free internal diffusion about the S--CH3 bond and restricted internal diffusion about the CH2--S bond of methionine, such that for the broadest resonances the motional range is restricted to approx. 900 and for the sharpest resonances the range is >1800. Restriction of the motion allows a significantly better fit of data than a model based on two free internal rotations

  5. Compact NMR

    International Nuclear Information System (INIS)

    Nuclear Magnetic Resonance (NMR) spectroscopy is the most popular method for chemists to analyze molecular structures, while Magnetic Resonance Imaging (MRI) is a non-invasive diagnostic tool for medical doctors that provides high-contrast images of biological tissue. In both applications, the sample (or patient) is positioned inside a large, superconducting magnet to magnetize the atomic nuclei. Interrogating radio-frequency pulses result in frequency spectra that provide the chemist with molecular information, the medical doctor with anatomic images, and materials scientist with NMR relaxation parameters. Recent advances in magnet technology have led to a variety of small permanent magnets to allow compact and low-cost instruments. The goal of this book is to provide an introduction to the practical use of compact NMR at a level nearly as basic as the operation of a smart phone.

  6. Compact NMR

    Energy Technology Data Exchange (ETDEWEB)

    Bluemich, Bernhard; Haber-Pohlmeier, Sabina; Zia, Wasif [RWTH Aachen Univ. (Germany). Inst. fuer Technische und Makromolekulare Chemie (ITMC)

    2014-06-01

    Nuclear Magnetic Resonance (NMR) spectroscopy is the most popular method for chemists to analyze molecular structures, while Magnetic Resonance Imaging (MRI) is a non-invasive diagnostic tool for medical doctors that provides high-contrast images of biological tissue. In both applications, the sample (or patient) is positioned inside a large, superconducting magnet to magnetize the atomic nuclei. Interrogating radio-frequency pulses result in frequency spectra that provide the chemist with molecular information, the medical doctor with anatomic images, and materials scientist with NMR relaxation parameters. Recent advances in magnet technology have led to a variety of small permanent magnets to allow compact and low-cost instruments. The goal of this book is to provide an introduction to the practical use of compact NMR at a level nearly as basic as the operation of a smart phone.

  7. A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters.

    Czech Academy of Sciences Publication Activity Database

    Dra?ínský, Martin; Hodgkinson, P.

    2013-01-01

    Ro?. 15, ?. 43 (2013), s. 8705-8712. ISSN 1466-8033 Grant ostatní: Seventh Framework Programme of the European Union(XE) FP7-299242 People Institutional support: RVO:61388963 Keywords : molecular dynamics * DFT calculations * NMR spectroscopy Subject RIV: CC - Organic Chemistry Impact factor: 3.858, year: 2013

  8. Evaluation of Parameters Critical for Observing Nucleic Acids Inside Living Xenopus laevis Oocytes by In-Cell NMR Spectroscopy.

    Czech Academy of Sciences Publication Activity Database

    Hansel, R.; Foldynová, Silvie; Lohr, F.; Buck, J.; Bongartz, E.; Bamberg, E.; Schwalbe, H.; Dotsch, V.; Trantírek, Lukáš

    2009-01-01

    Ro?. 131, ?. 43 (2009), s. 15761-15768. ISSN 0002-7863 R&D Projects: GA AV ?R KAN200100801 Institutional research plan: CEZ:AV0Z60220518 Keywords : in- cell NMR * nucleic acid * Xenopus laevis * DNA * RNA Subject RIV: BO - Biophysics Impact factor: 8.580, year: 2009

  9. Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

    International Nuclear Information System (INIS)

    Using a recently proposed equation for NMR nuclear magnetic shielding for molecules with unpaired electrons [A. Soncini and W. Van den Heuvel, J. Chem. Phys. 138, 021103 (2013)], equations for the temperature (T) dependent isotropic shielding for multiplets with an effective spin S equal to 1/2, 1, 3/2, 2, and 5/2 in terms of electron paramagnetic resonance spin Hamiltonian parameters are derived and then expanded in powers of 1/T. One simplifying assumption used is that a matrix derived from the zero-field splitting (ZFS) tensor and the Zeeman coupling matrix (g-tensor) share the same principal axis system. The influence of the rhombic ZFS parameter E is only investigated for S = 1. Expressions for paramagnetic contact shielding (from the isotropic part of the hyperfine coupling matrix) and pseudo-contact or dipolar shielding (from the anisotropic part of the hyperfine coupling matrix) are considered separately. The leading order is always 1/T. A temperature dependence of the contact shielding as 1/T and of the dipolar shielding as 1/T2, which is sometimes assumed in the assignment of paramagnetic chemical shifts, is shown to arise only if S ? 1 and zero-field splitting is appreciable, and only if the Zeeman coupling matrix is nearly isotropic (?g = 0). In such situations, an assignment of contact versus dipolar shifts may be possible based only on linear and quadratic fits of measured variable-temperature chemical shifts versus 1/T. Numerical data are provided for nickelocene (S = 1). Even under the assumption of ?g = 0, a different leading order of contact and dipolar shifts in powers of 1/T is not obtained for S = 3/2. When ?g is not very small, dipolar and contact shifts both depend in leading order in 1/T in all cases, with sizable contributions in order 1/Tn with n = 2 and higher

  10. Temperature dependence of contact and dipolar NMR chemical shifts in paramagnetic molecules

    Science.gov (United States)

    Martin, Bob; Autschbach, Jochen

    2015-02-01

    Using a recently proposed equation for NMR nuclear magnetic shielding for molecules with unpaired electrons [A. Soncini and W. Van den Heuvel, J. Chem. Phys. 138, 021103 (2013)], equations for the temperature (T) dependent isotropic shielding for multiplets with an effective spin S equal to 1/2, 1, 3/2, 2, and 5/2 in terms of electron paramagnetic resonance spin Hamiltonian parameters are derived and then expanded in powers of 1/T. One simplifying assumption used is that a matrix derived from the zero-field splitting (ZFS) tensor and the Zeeman coupling matrix (g-tensor) share the same principal axis system. The influence of the rhombic ZFS parameter E is only investigated for S = 1. Expressions for paramagnetic contact shielding (from the isotropic part of the hyperfine coupling matrix) and pseudo-contact or dipolar shielding (from the anisotropic part of the hyperfine coupling matrix) are considered separately. The leading order is always 1/T. A temperature dependence of the contact shielding as 1/T and of the dipolar shielding as 1/T2, which is sometimes assumed in the assignment of paramagnetic chemical shifts, is shown to arise only if S ? 1 and zero-field splitting is appreciable, and only if the Zeeman coupling matrix is nearly isotropic (?g = 0). In such situations, an assignment of contact versus dipolar shifts may be possible based only on linear and quadratic fits of measured variable-temperature chemical shifts versus 1/T. Numerical data are provided for nickelocene (S = 1). Even under the assumption of ?g = 0, a different leading order of contact and dipolar shifts in powers of 1/T is not obtained for S = 3/2. When ?g is not very small, dipolar and contact shifts both depend in leading order in 1/T in all cases, with sizable contributions in order 1/Tn with n = 2 and higher.

  11. Quantum chemistry study of NMR parameters of cis Watson-Crick/Sugar edge RNA base pair family.

    Czech Academy of Sciences Publication Activity Database

    Voká?ová, Zuzana

    Praha : MATFYZPRESS University Karlovy V Praze, 2006 - (Šafránková, J.; Pavl?, J.), s. 64-69 ISBN 80-86732-86-X. [WDS´06 (Week of Doktoral Students). Praha (CZ), 06.06.2006-09.06.2006] R&D Projects: GA ?R GA203/05/0388 Institutional research plan: CEZ:AV0Z40550506 Keywords : Watson -Crick/Sugar Edge * RNA * NMR Subject RIV: CF - Physical ; Theoretical Chemistry

  12. Theoretical investigations of spin Hamilton parameters and Knight shifts for rhombic and tetragonal CuGeO3

    International Nuclear Information System (INIS)

    The spin Hamiltonian parameters (g factors and hyperfine structure constants) and the Knight shifts for Cu2+ in the spin-Pierels compound CuGeO3 of rhombic and tetragonal phases are theoretically investigated from the high order perturbation formulas of these parameters for a 3d9 ion under rhombically and tetragonally elongated octahedra in a uniform way. The approximately linear relationships between Knight shifts and g factors are found, i.e., Ki/(gi?gs)=Kj/(gj?gs) (with i, j=x, y and z; gs?2.0023). The theoretical results show good agreement with the observed values, and the improvements are achieved by adopting the fewer adjustable parameters as compared with the previous treatments. The anisotropies of the g factors and the Knight shifts are attributed to the local rhombic and tetragonal elongations of the Cu2+ sites. The studies in this work would be helpful to establish complete physical scheme for uniform investigations on EPR and NMR spectroscopic behaviours of Cu2+ (or other similar 3d9 ions) in compounds

  13. Study of correlations in molecular motion by multiple quantum NMR

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance is a very useful tool for characterizing molecular configurations through the measurement of transition frequencies and dipolar couplings. The measurement of spectral lineshapes, spin-lattice relaxation times, and transverse relaxation times also provide us with valuable information about correlations in molecular motion. The new technique of multiple quantum nuclear magnetic resonance has numerous advantages over the conventional single quantum NMR techniques in obtaining information about static and dynamic interactions of coupled spin systems. In the first two chapters, the theoretical background of spin Hamiltonians and the density matrix formalism of multiple quantum NMR is discussed. The creation and detection of multiple quantum coherence by multiple pulse sequence are discussed. Prototype multiple quantum spectra of oriented benzene are presented. Redfield relaxation theory and the application of multiple quantum NMR to the study of correlations in fluctuations are presented. A specific example of an oriented methyl group relaxed by paramagnetic impurities is studied in detail. The study of possible correlated motion between two coupled methyl groups by multiple quantum NMR is presented. For a six spin system it is shown that the four-quantum spectrum is sensitive to two-body correlations, and serves a ready test of correlated motion. The study of the spin-lattice dynamics of orienting or tunneling methyl groups (CH3 and CD3) at low temperatures is presented. The anisotropic spin-lattice relaxation of deuterated hexamethylbenzene, caused by the sixfold reorientation of the molecules, is investigated, and the NMR spectrometers and other experimental details are discussed

  14. Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

    DEFF Research Database (Denmark)

    Radula-Janik, Klaudia; Kupka, Teobald

    2015-01-01

    A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C NMR studies were supported by advanced density functional theory (DFT) calculations. The non relativistic structure optimization was performed and the 13C nuclear magnetic shieldings were predicted at the relativistic level of theory using the Zeroth Order Regular Approximation (ZORA). The changes in the benzene and pyrrole rings compared to the unsubstituted carbazole or the parent molecules were discussed in terms of aromaticity changes using the harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift (NICS) indexes. Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 41.57 ppm dropped to 5.6 ppm). A good linear correlation between experimental and theoretically predicted structural and NMR parameters was observed.

  15. NMR lineshape in anisotropic superconductors

    Science.gov (United States)

    Khusainov, Mansur; Efremova, Svetlana; Proshin, Yurii N.; Tsarevskii, Sergey L.

    2000-07-01

    It is shown that the NMR lineshape strongly differs for various angles between normal to the surface of the superconductor and the external magnetic field direction. Thus, the surface effects drastically change the conclusions concerning the vortex lattice and parameters of the superconductor that are usually extracted from the NMR line shape. The NMR probing in the inclined magnetic fields will provide more detailed information about the parameters of the superconductor, especially in strongly anisotropic high- Tc superconductors.

  16. Starting Structure Dependence of NMR Order Parameters Derived from MD Simulations: Implications for Judging Force-Field Quality

    OpenAIRE

    Koller, Alrun N.; Schwalbe, Harald; Gohlke, Holger

    2008-01-01

    Comparing experimental generalized N-H S2 order parameters to those calculated from molecular dynamics trajectories is increasingly used to judge force-field quality and completeness of sampling. Herein we demonstrate for the well-investigated system hen egg white lysozyme that different experimental starting structures can lead to significant differences in molecular-dynamics-derived S2 parameters that can be even larger than S2 parameter deviations due to different force fields. Caution sho...

  17. NMR tomography

    International Nuclear Information System (INIS)

    Novel measuring techniques, shorter examination time, and special contrast media now increasingly recommend NMR imaging for an extended range of diagnostic problems. The new possibilities have been explained at the 2nd European NMR Symposium in Berlin. (orig.)

  18. Conformational stability, vibrational and NMR analysis, chemical potential and thermodynamical parameter of 3-tert-butyl-4-hydroxyanisole.

    Science.gov (United States)

    Balachandran, V; Karpagam, V; Revathi, B; Kavimani, M; Santhi, G

    2015-01-25

    The FT-IR and FT-Raman spectra of 3-tert-butyl-4-hydroxyanisole (TBHA) molecule have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Optimized geometrical structure, harmonic vibrational frequencies has been computed by B3LYP level using 6-31G (d,p) and 6-311+G (d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analyzed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The Mulliken charges, the natural bonding orbital (NBO) analysis, the first-order hyperpolarizability of the investigated molecule were computed using DFT calculations. Besides, charge transfer occurring in the molecule between HOMO and LUMO energies, frontier energy gap, molecular electrostatic potential (MEP) were calculated and analyzed. The isotropic chemical shift computed by (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the TBHA calculated using the gauge invariant atomic orbital (GIAO) method also shows good agreement with experimental observations. PMID:25173520

  19. Determination of Electron Spin Resonance Static and Dynamic Parameters by Automated Fitting of the Spectra

    OpenAIRE

    Chachaty, Claude; Soulié, Edgar

    1995-01-01

    When measurements on single crystals are not feasible, approximate values of the static spin Hamiltonian parameters are in many cases obtained from the ESR spectra of randomly oriented paramagnetic species. The accuracy of such determinations is considerably improved by optimizing these parameters by means of automated simulation programs resorting to the nonlinear least squares fit of experimental spectra. The principles of the simplex method of Nelder and Mead and of the method of Levenberg...

  20. Benford distributions in NMR

    CERN Document Server

    Bhole, Gaurav; Mahesh, T S

    2014-01-01

    Benford's Law is an empirical law which predicts the frequency of significant digits in databases corresponding to various phenomena, natural or artificial. Although counter intuitive at the first sight, it predicts a higher occurrence of digit 1, and decreasing occurrences to other larger digits. Here we report the Benford analysis of various NMR databases and draw several interesting inferences. We observe that, in general, NMR signals follow Benford distribution in time-domain as well as in frequency domain. Our survey included NMR signals of various nuclear species in a wide variety of molecules in different phases, namely liquid, liquid-crystalline, and solid. We also studied the dependence of Benford distribution on NMR parameters such as signal to noise ratio, number of scans, pulse angles, and apodization. In this process we also find that, under certain circumstances, the Benford analysis can distinguish a genuine spectrum from a visually identical simulated spectrum. Further we find that chemical-sh...

  1. First-principles calculation of the 17O NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory.

    Science.gov (United States)

    Profeta, Mickaël; Benoit, Magali; Mauri, Francesco; Pickard, Chris J

    2004-10-01

    We apply density functional theory (DFT) to the calculation of the (17)O NMR parameters in Ca and Mg oxides and aluminosilicates. We study the accuracy of the Perdew, Burke, and Ernzerhof (PBE) generalized-gradient approximation to DFT in the description of these systems and the origin of the experimentally observed large dependence of the (17)O chemical shift on the alkaline earth ion. We find that (i) the partially covalent nature of the Ca-O bond has a huge impact on the O chemical shifts. The Ca-O covalence alone explains why in Ca oxides and aluminosilicates the (17)O chemical shifts are much more deshielded than those of the corresponding Mg compounds. (ii) The Ca-O covalence is overestimated by the PBE functional. Thus PBE-DFT is not able to reproduce the measured (17)O NMR parameters in Ca oxide and Ca aluminosilicates. (iii) It is possible to correct for the PBE-DFT deficiency in a simple and transferable way and to predict very accurate (17)O NMR parameters. Such accuracy allows us to assign the (17)O NMR spectra of two important model systems: the grossite aluminate (CaAl(4)O(7)) and the wollastonite (CaSiO(3)) silicate. PMID:15453796

  2. Supplementation of antipsychotic treatment with sarcosine - GlyT1 inhibitor - causes changes of glutamatergic (1)NMR spectroscopy parameters in the left hippocampus in patients with stable schizophrenia.

    Science.gov (United States)

    Strzelecki, Dominik; Podgórski, Micha?; Ka?u?y?ska, Olga; Gawlik-Kotelnicka, Oliwia; Stefa?czyk, Ludomir; Kotlicka-Antczak, Magdalena; Gmitrowicz, Agnieszka; Grzelak, Piotr

    2015-10-01

    Glutamatergic system, the main stimulating system of the brain, plays an important role in the pathogenesis of schizophrenia. Hippocampus, a structure crucial for memory and cognitive functions and rich in glutamatergic neurons, is a natural object of interest in studies on psychoses. Sarcosine, a glycine transporter (GlyT-1) inhibitor influences the function of NMDA receptor and glutamate-dependent transmission. The aim of the study was to assess the effects of sarcosine on metabolism parameters in the left hippocampus in patients with schizophrenia. Assessments were performed using proton nuclear magnetic resonance ((1)H NMR) spectroscopy (1.5T). Fifty patients diagnosed with schizophrenia (DSM-IV-TR), with dominant negative symptoms, in stable clinical condition and stable antipsychotics doses were treated either with sarcosine (n=25) or placebo (n=25). Spectroscopic parameters were evaluated within groups and between two groups before and after 6-month intervention. All patients were also assessed with the Positive and Negative Syndrome Scale (PANSS). In the sarcosine group, after 6-month treatment, we found significant decrease in hippocampal Glx/Cr (Glx-complex of glutamate, glutamine and GABA, Cr-creatine) and Glx/Cho (Cho-choline), while N-acetylaspartate (NAA), myo-inositol (mI), Cr and Cho parameters remained stable along the study and also did not differ significantly between both groups. This is the first study showing that a pharmacological intervention in schizophrenia, particularly augmentation of the antypsychotic treatment with sarcosine, may reverse the pathological increase in glutamatergic transmission in the hippocampus. The results confirm involvement of glutamatergic system in the pathogenesis of schizophrenia and demonstrate beneficial effects of GlyT-1 inhibitor on the metabolism in the hippocampus and symptoms of schizophrenia. PMID:26306650

  3. Assignment of the (13)C NMR spectrum by correlation to dipolar coupled proton-pairs and estimation of order parameters of a thiophene based liquid crystal.

    Science.gov (United States)

    Reddy, Y Jayasubba; Ramanathan, K V

    2015-01-14

    Materials with widely varying molecular topologies and exhibiting liquid crystalline properties have attracted considerable attention in recent years. (13)C NMR spectroscopy is a convenient method for studying such novel systems. In this approach the assignment of the spectrum is the first step which is a non-trivial problem. Towards this end, we propose here a method that enables the carbon skeleton of the different sub-units of the molecule to be traced unambiguously. The proposed method uses a heteronuclear correlation experiment to detect pairs of nearby carbons with attached protons in the liquid crystalline core through correlation of the carbon chemical shifts to the double-quantum coherences of protons generated through the dipolar coupling between them. Supplemented by experiments that identify non-protonated carbons, the method leads to a complete assignment of the spectrum. We initially apply this method for assigning the (13)C spectrum of the liquid crystal 4-n-pentyl-4'-cyanobiphenyl oriented in the magnetic field. We then utilize the method to assign the aromatic carbon signals of a thiophene based liquid crystal thereby enabling the local order-parameters of the molecule to be estimated and the mutual orientation of the different sub-units to be obtained. PMID:25429708

  4. Optimization of Experimental Parameters to Explore Small-Ligand/Aptamer Interactions through Use of (1) H?NMR Spectroscopy and Molecular Modeling.

    Science.gov (United States)

    Souard, Florence; Perrier, Sandrine; Noël, Vincent; Fave, Claire; Fiore, Emmanuelle; Peyrin, Eric; Garcia, Julian; Vanhaverbeke, Cécile

    2015-10-26

    Aptamers constitute an emerging class of molecules designed and selected to recognize any given target that ranges from small compounds to large biomolecules, and even cells. However, the underlying physicochemical principles that govern the ligand-binding process still have to be clarified. A major issue when dealing with short oligonucleotides is their intrinsic flexibility that renders their active conformation highly sensitive to experimental conditions. To overcome this problem and determine the best experimental parameters, an approach based on the design-of-experiments methodology has been developed. Here, the focus is on DNA aptamers that possess high specificity and affinity for small molecules, L-tyrosinamide, and adenosine monophosphate. Factors such as buffer, pH?value, ionic strength, Mg(2+) -ion concentration, and ligand/aptamer ratio have been considered to find the optimal experimental conditions. It was then possible to gain new insight into the conformational features of the two ligands by using ligand-observed NMR spectroscopic techniques and molecular mechanics. PMID:26356596

  5. Towards NMR imaging in solids

    International Nuclear Information System (INIS)

    The traditional NMR imaging usually gives the NMR spatial parameters distributiuon of water mobile molecules of the biological tissues. A new branch of great interest is NMR imaging of the spatial distribution of biological macromolecules like proteins, amino acids, etc. Which are assimilable to solid-like systems, with moderate NMR spectral broadening. The knowledge of the spatial broad band components distribution can be very useful because if could characterize the normal and pathologic state of living tissues in a specific way. In these sysmesn, however, very intense gradients are necessary to get agood spatial resolution

  6. Simulating Frequency-Domain Electron Paramagnetic Resonance: Bridging the Gap between Experiment and Magnetic Parameters for High-Spin Transition-Metal Ion Complexes.

    Science.gov (United States)

    Nehrkorn, Joscha; Telser, Joshua; Holldack, Karsten; Stoll, Stefan; Schnegg, Alexander

    2015-10-29

    We present a comparison of experimental and simulated frequency- and field-domain electron paramagnetic resonance (EPR) spectra of integer and half-integer high-spin transition-metal ion complexes. For the simulation of EPR spectra a new tool within the EPR simulation software EasySpin is introduced, which allows for field- and frequency-domain EPR simulations with the same theoretical model and the same set of spin Hamiltonian parameters. The utility of this approach is demonstrated on the integer-spin complexes NiBr2(PPh3)2 and [Tp2Mn]SbF6 (both S = 1) and the half-integer-spin Fe(III) porphyrins, hemin (Fe(PPIX)Cl) and Fe(TPP)Cl (both S = 5/2). We demonstrate that the combination of field- and frequency-domain EPR techniques allows the determination of spin Hamiltonian parameters, in particular large zero-field splittings, with high accuracy. PMID:26154490

  7. Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

    DEFF Research Database (Denmark)

    Radula-Janik, Klaudia; Kupka, Teobald; Ejsmont, Krzysztof; Daszkiewicz, Zdzis?aw; Sauer, Stephan P. A.

    2015-01-01

    A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C NMR studies were supported by advanced density functional theory (DFT) calculations. The non relativistic structure optimization was performed and the 13C nuclear magnetic shieldings were predicted at the relativistic level of theory using the Zeroth Order Regular Approximation (ZORA). The changes in the benzene and pyrrole rings compared to ...

  8. Nitroaniline diamine.poly(dA-dT) complexes: 1H and 19F NMR parameters for full intercalation of aromatic rings into DNA.

    OpenAIRE

    Patel, D. J.; Gabbay, E J

    1981-01-01

    High-resolution proton, fluorine, and phosphorus NMR studies have been undertaken on complexes of methyl- and trifluoromethyl-substituted nitroaniline diamines with the synthetic DNA poly(dA-dT) in 10 mM buffer solution. We demonstrate full intercalation of the nitroaniline group of these reporter molecules between base pairs, based on large upfield proton shifts (1.3-1.7 ppm) at all four aromatic proton markers on complex formation. The temperature and pH dependences of the thymidine H-3 Wat...

  9. The automatic NMR gaussmeter

    International Nuclear Information System (INIS)

    The paper describes the automatic gaussmeter operating according to the principle of nuclear magnetic resonance. There have been discussed the operating principle, the block diagram and operating parameters of the meter. It can be applied to measurements of induction in electromagnets of wide-line radio-spectrometers EPR and NMR and in calibration stands of magnetic induction values. Frequency range of an autodyne oscillator from 0,6 up to 86 MHz for protons is corresponding to the field range from 0.016 up to 2T. Applicaton of other nuclei, such as 7Li and 2D is also foreseen. The induction measurement is carried over automatically, and the NMR signal and value of measured induction are displayed on a monitor screen. (author)

  10. NMR Studies of Peroxidases.

    Science.gov (United States)

    Veitch, Nigel Charles

    Available from UMI in association with The British Library. Requires signed TDF. Peroxidases are a haem-containing group of enzymes with a wide diversity of function within biological systems. While a common characteristic is the ability to catalyse the conversion of hydrogen peroxide to water, it is the accompanying processes of hormone synthesis and degradation which have generated such a high level of interest. However, information at the molecular level is limited to a single well-resolved crystal structure, that of yeast cytochrome c peroxidase. This thesis presents a strategy for the investigation of peroxidase structure and function based on proton nuclear magnetic resonance spectroscopy, a technique which has the ability to address aspects of both protein structure and protein dynamics in solution. The application of one- and two-dimensional NMR techniques has been developed in the context of plant peroxidases, notably the isoenzyme HRP-C derived from the horseradish root. Characterisation of the proton NMR spectra of HRP -C in resting and ligated states provided new information enabling the structure of the binding site for aromatic donor molecules, such as indole-3-propionic, ferulic and benzhydroxamic acids, to be resolved. In order to overcome difficulties encountered with a protein of the complexity of peroxidase, additional information was obtained from chemical shift parameters and the use of peroxidase variants produced by site-directed mutagenesis. A comparative study using NMR spectroscopy was undertaken for wild-type recombinant HRP-C expressed in Escherichia coli, and two protein variants with substitutions made to residues located on the distal side of the haem pocket, Phe41 to Val and Arg38 to Lys. NMR analyses of a plant peroxidase from barley grains and the fungal peroxidase from Coprinus cinereus were also successful using methods conceived with HRP-C. Examination of three specifically constructed recombinant protein variants of C. cinereus peroxidase was essential in confirming the identity of residues participating in the aromatic donor molecule binding site of peroxidases.

  11. DFT study of NH3 adsorption on the (5,0), (8,0), (5,5) and (6,6) single-walled carbon nanotubes. Calculated binding energies, NMR and NQR parameters

    International Nuclear Information System (INIS)

    Behavior of a single NH3 molecule adsorbed on external surface of H-capped (5,5), (6,6), (5,0), and (8,0) single-walled carbon nanotubes (SWCNTs) is studied via DFT calculations. Binding energies clearly exhibit adsorption dependence on tube diameter. 13C, 15N and 1H chemical shielding tensors are calculated at the B3LYP level using GIAO method. NMR calculations reveal that 13C chemical shielding of (8,0) is more sensitive to NH3 adsorption compared to (5,5), (6,6) and (5,0) tubes. 15N and 1H chemical shielding correlate noticeably with diameter of the nanotubes. 14N and 2H nuclear quadrupole coupling constants, CQ, and asymmetry parameter, ?, reveal the remarkable effect of NH3 adsorption on electronic structure of the SWCNTs.

  12. Gravitational spin Hamiltonians from the S matrix

    OpenAIRE

    Vaidya, Varun

    2014-01-01

    We utilize generalized unitarity and recursion relations combined with effective field theory(EFT) techniques to compute spin dependent interaction terms for inspiralling binary systems in the post newtonian(PN) approximation. Using these methods offers great computational advantage over traditional techniques involving feynman diagrams, especially at higher orders in the PN expansion. As a specific example, we reproduce the spin-orbit interaction up to 2.5 PN order as also ...

  13. Minimalist Relativistic Force Field: Prediction of Proton-Proton Coupling Constants in (1)H NMR Spectra Is Perfected with NBO Hybridization Parameters.

    Science.gov (United States)

    Kutateladze, Andrei G; Mukhina, Olga A

    2015-05-15

    We previously developed a reliable method for multiparametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. We now report that utilization of NBO hybridization coefficients for carbon atoms in the involved C-H bonds allows for a significant simplification of this parametric scheme, requiring only four general types of SSCCs: geminal, vicinal, 1,3-, and long-range constants. The method is optimized for inexpensive B3LYP/6-31G(d) molecular geometries. A new DU8 basis set, based on a training set of 475 experimental spin-spin coupling constants, is developed for hydrogen and common non-hydrogen atoms (Li, B, C, N, O, F, Si, P, S, Cl, Se, Br, I) to calculate Fermi contacts. On a test set of 919 SSCCs from a diverse collection of natural products and complex synthetic molecules the method gave excellent accuracy of 0.29 Hz (rmsd) with the maximum unsigned error not exceeding 1 Hz. PMID:25885091

  14. NMR characteristics of low-grade glioma

    International Nuclear Information System (INIS)

    Sixteen low-grade gliomas were evaluated both with nuclear magnetic resonance (NMR) imaging and with computed tomography (CT). In 13 cases (81 %), the NMR images were much better in tissue contrast than the contrast-enhanced CT images. The tumors were shown as well-circumscribed oval lesions in the NMR, though they appeared as ill-defined, irregular, low-attenuation areas in the CT. The extent of the lesion, which was supposed to represent the active tumor tissue, was greater in the NMR than in the CT, because NMR tissue parameters (T1, T2) are more sensitive to pathological changes in brain tissue than is the X-ray attenuation coefficient. Though, in an optic glioma and a brain-stem astrocytoma, the CT with contrast enhancement displayed the contour of the mass as well as did NMR, it was inferior to the NMR in showing the cephalocaudal extension of the tumors. Calcification does not give a proton NMR signal under the present measuring conditions; thus the calcified cystic wall of a hypothalamic astrocytoma was displayed only in the CT images. In conclusion, the NMR imaging was apparently superior to contrast-enhanced CT in demonstrating the lesions due to low-grade glioma. (author)

  15. Theoretical Studies of the Local Structure and Electron Paramagnetic Resonance Parameters for Tetragonal VO2+ in C6H7KO7

    Science.gov (United States)

    Zhou, Ping; Li, Ling

    2015-03-01

    The optical spectra, electron paramagnetic resonance parameters (i.e., the spin Hamiltonian parameters, including paramagnetic g factors and the hyperfine structure constants Ai) and the local distortion structure for the tetragonal VO2+ in C6H7KO7 are theoretically studied based on the crystal-field theory and three-order perturbation formulas of a 3d1 centre in tetragonal site. The magnitude of orbital reduction factor, core polarisation constant ?, and local structure parameters are obtained by fitting the calculated optical spectra and electron paramagnetic resonance parameters to the experimental values. The theoretical results are in reasonable agreement with the experimental values.

  16. Theoretical studies of the local structure and electron paramagnetic resonance parameters for tetragonal VO2+ in C6H7KO7

    International Nuclear Information System (INIS)

    The optical spectra, electron paramagnetic resonance parameters (i.e., the spin Hamiltonian parameters, including paramagnetic g factors and the hyperfine structure constants Ai) and the local distortion structure for the tetragonal VO2+ in C6H7KO7 are theoretically studied based on the crystal-field theory and three-order perturbation formulas of a 3d1 centre in tetragonal site. The magnitude of orbital reduction factor, core polarisation constant ?, and local structure parameters are obtained by fitting the calculated optical spectra and electron paramagnetic resonance parameters to the experimental values. The theoretical results are in reasonable agreement with the experimental values.

  17. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1992-01-01

    The protean nature of the applications of NMR is regularly reflected in Annual Reports on NMR Spectroscopy. Volume 24 is no exception, and it is an ineluctable fact that all areas of science appear to benefit upon submission to the blandishments of NMR. The examples provided here encompass solid state NMR, solid state NMR imaging, NMR studies of interfaces, NMR investigations of cells and organisms, 199 Mercury NMR, and some applications of NMR to the area of coal science.

  18. NMR studies of metabolism

    International Nuclear Information System (INIS)

    In this paper, the authors present applications of NMR to the study of different aspects of metabolism. The authors begin with a brief outline of localization methods that are commonly used to obtain in vivo NMR spectra. The authors then describe in more detail metabolic information recently obtained by NMR of perfused organs, intact animals, and humans. Previous reviews have already covered the applications of NMR to the study of metabolism in microorganisms, isolated or cultivated cells, and tumors. NMR spectroscopy of the brain, and human in vivo NMR spectroscopy have also been reviewed

  19. Rheo-NMR - how nuclear magnetic resonance is providing new insight regarding complex fluid rheology

    International Nuclear Information System (INIS)

    Over the past five decades, NMR has revolutionised chemistry, and has found widespread application in condensed matter physics, in molecular biology, in medicine and in food technology. Most recently NMR has made a significant impact in chemical engineering, where it is being extensively used for the non-invasive study of dispersion and flow in porous media. One of the most recent applications of NMR in materials science concerns its use in the study of the mechanical properties of complex fluids. This particular aspect of NMR has been extensively developed in research carried out at Massey University in New Zealand. In this short article, some of the ideas behind this work and the applications which have resulted, will be described. These examples provide a glimpse of possible applications of Nuclear Magnetic Resonance to the study of complex fluid rheology. While this is a very new field of research in which only a handful of groups presently participate, the potential exists for a substantial increase in Rheo-NMR research activity. Systems studied to date include polymer melts and semi-dilute solutions, thermotropic and lyotropic liquid crystals and liquid crystalline polymers, micellar solutions, food materials and colloidal suspensions. Rheo-NMR suffers in a number of respects by comparison with optical methods. It is expensive, it is difficult to use, it suffers from poor signal-to-noise ratios and the effective interpretation of spectra often depends on familiarity with the nuclear spin Hamiltonian and the associated effects of spin dynamics. Nonetheless NMR offers some unique advantages, including the ability to work with opaque materials, the ability to combine velocimetry with localised spectroscopy, and the ability to access a wide range of molecular properties relating to organisation, orientation and dynamics. Rheo-NMR has been able to provide a direct window on a variety of behaviours, including slip, shear-thinning, shear banding, yield stress behaviour, nematic director alignment and shear-induced mesophase reorganisation. The unique information available with this method suggests that it is likely to become an important tool in elucidating die intriguing rheological behaviour of a wide range of complex fluids

  20. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1996-01-01

    In comparison with other methods currently available for investigating the structure and dynamics of molecular NMR is egregious. The widespread applicability of the series of NMR techniques now commonly available is exemplified in the topics appearing in Annual Reports on NMR Spectroscopy Volume 33.Key Features* Applications of field-cycling NMR* Progress of high resolution NMR in solids* High pressure NMR* Molybdenum NMR spectroscopy* Applications of NMR in oil shale research

  1. NMR analysis of biodiesel

    Science.gov (United States)

    Biodiesel is usually analyzed by the various methods called for in standards such as ASTM D6751 and EN 14214. Nuclear magnetic resonance (NMR) is not one of these methods. However, NMR, with 1H-NMR commonly applied, can be useful in a variety of applications related to biodiesel. These include monit...

  2. NMR studies of multiphase flows II

    Energy Technology Data Exchange (ETDEWEB)

    Altobelli, S.A.; Caprihan, A.; Fukushima, E. [Lovelace Institutes, Albuquerque, NM (United States)] [and others

    1995-12-31

    NMR techniques for measurements of spatial distribution of material phase, velocity and velocity fluctuation are being developed and refined. Versions of these techniques which provide time average liquid fraction and fluid phase velocity have been applied to several concentrated suspension systems which will not be discussed extensively here. Technical developments required to further extend the use of NMR to the multi-phase flow arena and to provide measurements of previously unobtainable parameters are the focus of this report.

  3. Structure and Dynamics using NMR Spectroscopy

    OpenAIRE

    Klages, Jochen

    2009-01-01

    NMR spectroscopy is one of the few analytical methods that enable the determination of structure as well as dynamics of a molecule at atomic resolution. In the thesis presented here, on the hand methods for the quantification of so far difficult accessible NMR parameters have been developed, which allow an analysis in the above discussed manner. On the other hand, already established procedures have been used to investigate the structure and dynamics of the protein receptor BMPR-IA. For this ...

  4. Method of enhancing image signal-to-noise ratio by combining NMR images of differing pulse sequence timing

    Energy Technology Data Exchange (ETDEWEB)

    Mac Fall, J.R.; Glover, G.H.

    1987-11-24

    This patent describes a method for generating a computed NMR having improved signal-to-noise ratio relative to an acquired NMR image corresponding to substantially similar timing parameters. The method comprises the steps of: exciting, spatially encoding and detecting NMR signals in a sample object to obtain acquired images according to a timing parameter which varies between acquired images; fitting NMR data corresponding to each pixel of the acquired images into an equation relating NMR parameters of the object to the NMR signals in order to produce fitted equational and generating the computed image corresponding to a single value of the timing parameter using the fitted equations.

  5. 11B NMR spectroscopy

    International Nuclear Information System (INIS)

    This paper covers developments in 11B NMR spectroscopy subsequent to a previous review in this series. In addition, it serves to complement the preceding chapter. As in previous years, a major use of 11B has been archival - that is, use for routine characterization of new compounds - although considerable efforts to elucidate correlations between structure and NMR parameters continue. However, some significant trends may be noted. First, availability of high-field spectrometers with multinuclear capability as well as software for sophisticated data manipulation is increasingly common, and, with these instruments, lack of chemical-shift dispersion in the face of relatively large linewidths presents much less of a problem than previously when complex polyboron compounds are to be characterized. Coupled with this, potent separation techniques, exemplified by thin-layer, high-pressure and ion-exchange chromatography, are able to unravel complex mixtures and make pure compounds available for study. Use of X-ray crystallographic facilities with which to structurally characterize compounds whose spectra are reported is today almost routine. Less routine is an appreciation of the fact that one crystal teased from a reaction mixture is not necessarily representative of the system from which it was extracted; use of X-ray powder-diffraction analysis to test this hypothesis is to be encouraged. Thus inability to separate mixtures, to secure high-resolution spectra and structural data are of decreasing importance in boron chemistry, leaving, perhaps, as the rate-limiting factors, creativity and the propensity to select for detailed study systems that offer new, significant and fundamental insights into the chemistry of boron and of the elements to which it bonds

  6. Small NMR biomolecular sensors

    Science.gov (United States)

    Sun, Nan; Liu, Yong; Qin, Ling; Lee, Hakho; Weissleder, Ralph; Ham, Donhee

    2013-06-01

    By combining the physics of nuclear magnetic resonance (NMR) and silicon radio-frequency (RF) integrated circuits, we recently created progressively smaller NMR systems, which we originally reported in Refs. [1-4]. Our strategy for NMR system miniaturization proved effective, culminating in the smallest prototype [3,4] that weighs 0.1 kg and can be held at the palm of the hand. These small, low-cost NMR systems can be useful as biomolecular sensors in the personalized medicine setting, and we demonstrated their ability to detect proteins, compounds, and human cancer cells. The present paper, which is not a new technical contribution, reviews these developments.

  7. 14 N NMR of tetrapropylammonium based crystals

    Science.gov (United States)

    Dib, E.; Mineva, T.; Gaveau, P.; Alonso, B.

    2015-07-01

    We have investigated using 14N NMR different types of materials containing tetrapropylammonium cations. We consider the tetrapropylammonium bromide crystal as well as two different microporous materials silicalite-1 and AlPO-5, with MFI and AFI topology respectively, where the tetrapropylammonium cation plays the role of structure directing agent. 14N NMR quadrupolar coupling parameters were determined experimentally for all the crystals. In addition calculations based on Density Functional Theory with empirical dispersion (DFT-D) were performed on the MFI type zeolite. The sensitivity of the 14N quadrupolar coupling parameters to the spatial distribution of the anions in the zeolite's framework is emphasized.

  8. NMR and NQR parameters of ethanol crystal

    CERN Document Server

    Milinkovic, M

    2012-01-01

    Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical Van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

  9. Dynamics in solids studied by NMR crystalography and MD simulations.

    Czech Academy of Sciences Publication Activity Database

    Dra?ínský, Martin; Šála, Michal; Hodgkinson, P.

    Baveno : -, 2015. s. 20-21. [SMASH 2015. Small Molecule NMR Conference . 20.09.2015-23.09.2015, Baveno] R&D Projects: GA ?R GA15-11223S; GA ?R GA13-24880S Institutional support: RVO:61388963 Keywords : molecular dynamics * calculations of NMR parameters * path integral molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry

  10. Teaching NMR Using Online Textbooks

    OpenAIRE

    Joseph P. Hornak

    1999-01-01

    Nuclear magnetic resonance (NMR) spectroscopy has almost become an essential analytical tool for the chemist. High-resolution one- and multi-dimensional NMR, timedomain NMR, and NMR microscopy are but a few of the NMR techniques at a chemist's disposal to determine chemical structure and dynamics. Consequently, even small chemistry departments are finding it necessary to provide students with NMR training and experience in at least some of these techniques. The hands-on experience is readily ...

  11. Optimization and practical implementation of ultrafast 2D NMR experiments

    Scientific Electronic Library Online (English)

    Luiz H. K., Queiroz Júnior; Antonio G., Ferreira; Patrick, Giraudeau.

    Full Text Available Ultrafast 2D NMR is a powerful methodology that allows recording of a 2D NMR spectrum in a fraction of second. However, due to the numerous non-conventional parameters involved in this methodology its implementation is no trivial task. Here, an optimized experimental protocol is carefully described [...] to ensure efficient implementation of ultrafast NMR. The ultrafast spectra resulting from this implementation are presented based on the example of two widely used 2D NMR experiments, COSY and HSQC, obtained in 0.2 s and 41 s, respectively.

  12. Optimization and practical implementation of ultrafast 2D NMR experiments

    Energy Technology Data Exchange (ETDEWEB)

    Queiroz Junior, Luiz H. K., E-mail: professorkeng@gmail.com [Universidade Federal de Sao Carlos (UFSC), SP (Brazil). Departamento de Quimica; Universidade Federal de Goias (UFGO), Goiania, GO (Brazil). Inst. de Quimica; Ferreira, Antonio G. [Universidade Federal de Sao Carlos (UFSC), SP (Brazil). Departamento de Quimica; Giraudeau, Patrick [Universite de Nantes (France). CNRS, Chimie et Interdisciplinarite: Synthese, Analyse, Modelisation

    2013-09-01

    Ultrafast 2D NMR is a powerful methodology that allows recording of a 2D NMR spectrum in a fraction of second. However, due to the numerous non-conventional parameters involved in this methodology its implementation is no trivial task. Here, an optimized experimental protocol is carefully described to ensure efficient implementation of ultrafast NMR. The ultrafast spectra resulting from this implementation are presented based on the example of two widely used 2D NMR experiments, COSY and HSQC, obtained in 0.2 s and 41 s, respectively. (author)

  13. Experimental studies on permeability by a pulsed NMR method

    International Nuclear Information System (INIS)

    The experimental data on the determination of permeability of sandstones saturated with a fluid by pulsed nuclear magnetic resonance method (NMR) are presented. The modernization of a standard pulsed NMR spectrometer operating according to the spin echo method is briefly described. The data obtained make it possible to conclude the necessity of further development of theoretical representations on the relation between NMR parameters of a fluid contained in rock and rock permeability. In this case the increase of the accuracy determination of the rock permeability by pulsed NMR method is assumed

  14. Lectures on pulsed NMR

    Energy Technology Data Exchange (ETDEWEB)

    Pines, A.

    1986-09-01

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 55 figs.

  15. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 32 refs., 56 figs

  16. Lectures on pulsed NMR

    Energy Technology Data Exchange (ETDEWEB)

    Pines, A.

    1988-08-01

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 32 refs., 56 figs.

  17. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    These lectures discuss some recent developments in pulsed NMR, emphasizing fundamental principles with selected illustrative applications. Major topics covered include multiple-quantum spectroscopy, spin decoupling, the interaction of spins with a quantized field, adiabatic rapid passage, spin temperature and statistics of cross-polarization, coherent averaging, and zero field NMR. 55 figs

  18. HPLC Coupled to NMR.

    Czech Academy of Sciences Publication Activity Database

    Sýkora, Jan; Blechta, Vratislav; Schraml, Jan

    Brno : Masarykova univerzita, 2004. s. 43. ISBN 80-210-3352-5. [NMR Valtice /19./. 19.04.2004-21.04.2004, Valtice] R&D Projects: GA ?R GA203/03/1566 Institutional research plan: CEZ:AV0Z4072921 Keywords : LC-NMR * solvent suppresion Subject RIV: CF - Physical ; Theoretical Chemistry

  19. NMR logging apparatus

    Science.gov (United States)

    Walsh, David O; Turner, Peter

    2014-05-27

    Technologies including NMR logging apparatus and methods are disclosed. Example NMR logging apparatus may include surface instrumentation and one or more downhole probes configured to fit within an earth borehole. The surface instrumentation may comprise a power amplifier, which may be coupled to the downhole probes via one or more transmission lines, and a controller configured to cause the power amplifier to generate a NMR activating pulse or sequence of pulses. Impedance matching means may be configured to match an output impedance of the power amplifier through a transmission line to a load impedance of a downhole probe. Methods may include deploying the various elements of disclosed NMR logging apparatus and using the apparatus to perform NMR measurements.

  20. Rapid prediction of multi-dimensional NMR data sets

    Energy Technology Data Exchange (ETDEWEB)

    Gradmann, Sabine; Ader, Christian [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Heinrich, Ines [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Nand, Deepak [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Dittmann, Marc [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Cukkemane, Abhishek; Dijk, Marc van; Bonvin, Alexandre M. J. J. [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands); Engelhard, Martin [Max Planck Institute for Molecular Physiology, Department of Physical Biochemistry (Germany); Baldus, Marc, E-mail: m.baldus@uu.nl [Utrecht University, Faculty of Science, Bijvoet Center for Biomolecular Research (Netherlands)

    2012-12-15

    We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such 'in silico' data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR (http://www.wenmr.eu/services/FANDAShttp://www.wenmr.eu/services/FANDAS).

  1. Artificial intelligence in NMR imaging and image processing

    International Nuclear Information System (INIS)

    NMR tomography offers a wealth of information and data acquisition variants. Artificial intelligence is able to efficiently support the selection of measuring parameters and the evaluation of results. (orig.)

  2. ?-NMR sample optimization

    CERN Document Server

    Zakoucka, Eva

    2013-01-01

    During my summer student programme I was working on sample optimization for a new ?-NMR project at the ISOLDE facility. The ?-NMR technique is well-established in solid-state physics and just recently it is being introduced for applications in biochemistry and life sciences. The ?-NMR collaboration will be applying for beam time to the INTC committee in September for three nuclei: Cu, Zn and Mg. Sample optimization for Mg was already performed last year during the summer student programme. Therefore sample optimization for Cu and Zn had to be completed as well for the project proposal. My part in the project was to perform thorough literature research on techniques studying Cu and Zn complexes in native conditions, search for relevant binding candidates for Cu and Zn applicable for ß-NMR and eventually evaluate selected binding candidates using UV-VIS spectrometry.

  3. NMR studies of cation transport across membranes

    Energy Technology Data Exchange (ETDEWEB)

    Shochet, N.R.

    1985-01-01

    /sup 23/Na NMR Studies of cation transport across membranes were conducted both on model and biological membranes. Two ionophores, the carrier monensin and the channel-former gramicidin, were chosen to induce cation transport in large unilamellar phosphatidylcholine vesicles. The distinction between the NMR signals arising from the two sides of the membrane was achieved by the addition of an anionic paramagnetic shift reagent to the outer solution. The kinetics of the cation transport across the membrane was observed simultaneously monitoring the changes in the /sup 23/Na NMR signals of both compartments. Two mathematical models were developed for the estimation of the transport parameters of the monensin- and gramicidin-induced cation transport. The models were able to fit the experimental data very well. A new method for the estimation of the volume trapped inside the vesicles was developed. The method uses the relative areas of the intra- and extravesicular NMR signals arising from a suspension of vesicles bathed in the same medium they contain, as a measure for the relative volumes of these compartments. Sodium transport across biological membranes was studied by /sup 23/ NMR, using suspensions of cultured nerve cells. The sodium influx through voltage-gated channels was studied using the channel modifier batrachotoxin in combination with scorpion toxin.

  4. Applications of NMR to biological systems

    International Nuclear Information System (INIS)

    This work describes the application of nuclear magnetic resonance spectrometry (NMR) for the study of three biological systems, namely, the pulmonary surfactant-associated protein, SPL(pVal), the myocardial calcium slow channel of the perfused guinea pig heart, and the intracellular buffering system of the Leishmania donovani promastigote. Investigations of structural features of bovine SPL(pVal) were performed using one and two-dimensional 1H-NMR techniques. Delayed Fourier transform 1H-NMR has been used to study the effects of bovine SPL(pVal) and temperature upon model membrane structure. A model describing the mechanism by which the SPL(pVal) lowers the membrane surface tension has been proposed. In order to study the dependence of the myocardial calcium slow channel activity on adenosine triphosphate levels and intracellular pH, and in vivo 31P-NMR probe capable of simultaneously and noninvasively monitoring these three parameters was designed. In vivo 31P-NMR was also applied for the study of the Leishmania donovani promastigote's ability to maintain a pH gradient across its cellular membrane at low extracellular pH

  5. Teaching NMR Using Online Textbooks

    Directory of Open Access Journals (Sweden)

    Joseph P. Hornak

    1999-12-01

    Full Text Available Nuclear magnetic resonance (NMR spectroscopy has almost become an essential analytical tool for the chemist. High-resolution one- and multi-dimensional NMR, timedomain NMR, and NMR microscopy are but a few of the NMR techniques at a chemist's disposal to determine chemical structure and dynamics. Consequently, even small chemistry departments are finding it necessary to provide students with NMR training and experience in at least some of these techniques. The hands-on experience is readily provided with access to state-of-the-art commercial spectrometers. Instruction in the principles of NMR is more difficult to achieve as most instructors try to teach NMR using single organic or analytical chemistry book chapters with static figures. This paper describes an online textbook on NMR spectroscopy called The Basics of NMR (http://www.cis.rit.edu/htbooks/nmr/ suitable for use in teaching the principles of NMR spectroscopy. The book utilizes hypertext and animations to present the principles of NMR spectroscopy. The book can be used as a textbook associated with a lecture or as a stand-alone teaching tool. Conference participants are encouraged to review the textbook and evaluate its suitability for us in teaching NMR spectroscopy to undergraduate chemistry majors.

  6. Soils, Pores, and NMR

    Science.gov (United States)

    Pohlmeier, Andreas; Haber-Pohlmeier, Sabina; Haber, Agnes; Sucre, Oscar; Stingaciu, Laura; Stapf, Siegfried; Blümich, Bernhard

    2010-05-01

    Within Cluster A, Partial Project A1, the pore space exploration by means of Nuclear Magnetic Resonance (NMR) plays a central role. NMR is especially convenient since it probes directly the state and dynamics of the substance of interest: water. First, NMR is applied as relaxometry, where the degree of saturation but also the pore geometry controls the NMR signature of natural porous systems. Examples are presented where soil samples from the Selhausen, Merzenhausen (silt loams), and Kaldenkirchen (sandy loam) test sites are investigated by means of Fast Field Cycling Relaxometry at different degrees of saturation. From the change of the relaxation time distributions with decreasing water content and by comparison with conventional water retention curves we conclude that the fraction of immobile water is characterized by T1 low-field and ultra-fast pulse imaging. Also first results on the imaging of soil columns measured by SIP in Project A3 are given. Haber-Pohlmeier, S., S. Stapf, et al. (2010). "Waterflow Monitored by Tracer Transport in Natural Porous Media Using MRI." Vadose Zone J.: submitted. Haber-Pohlmeier, S., S. Stapf, et al. (2010). "Relaxation in a Natural soil: Comparison of Relaxometric Imaging, T1 - T2 Correlation and Fast-Field Cycling NMR." The Open Magnetic Resonance Journal: in print. Pohlmeier, A., S. Haber-Pohlmeier, et al. (2009). "A Fast Field Cycling NMR Relaxometry Study of Natural Soils." Vadose Zone J. 8: 735-742. Stingaciu, L. R., A. Pohlmeier, et al. (2009). "Characterization of unsaturated porous media by high-field and low-field NMR relaxometry." Water Resources Research 45: W08412

  7. NMR analysis of proteins structure; Structure des proteines par RMN

    Energy Technology Data Exchange (ETDEWEB)

    Malliavin, Th. [Institut de Biologie Physico-Chimique, Lab. de Biochimie Theorique, 75 - Paris (France); Dardel, F. [Paris-5 Univ., Faculte de Pharmacie, Lab. de Cristallographie et RMN Biologiques, 75 (France)

    2002-01-01

    The nuclear magnetic resonance (NMR) analysis of proteins aims at determining the 3-D folding of the polypeptide chain. Because of the high number of nuclei observed in the samples, the NMR protein spectra are extremely complex. The different steps of the structure determination are: the preparation of the samples, the acquisition and processing of the NMR signal, the analysis and attribution of spectra, and the calculation of the coordinates of the atoms using the NMR spectra parameters. Content: 1 - proteins and peptides (composition and structure, secondary, tertiary and quaternary structure); 2 - NMR of proteins in solution (characteristics, structures determination, homonuclear experiments, heteronuclear experiments, proteins with a size higher than 20 kDa, intermolecular interactions, stability factors, internal molecular dynamics); 3 - structures calculation (calculation framework, distance geometry, molecular dynamics and simulated annealing, quality of the structure obtained). (J.S.)

  8. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1994-01-01

    This collection of reports demonstrate the extensive purview of NMR and its applications. The pellucid presentations provided include accounts on application of NMR spectroscopy to sciences and technologies of glassand ceramics; high-resolution solid-state NMR studies on ceramics; NMR studies of zeolite; NMR studies of higher-order structures of solid polymers; and organic thin films. Taken together with reviews in other volumes of this series, the present accountsably demonstrate that NMR is facile princeps when it comes to problem solving in most areas of science, including the medical sciences.

  9. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1996-01-01

    NMR is used in all areas of modern science, and its applications continue to grow. In 1995 we celebrate the 50th anniversary of the discovery of NMR Spectroscopy and almost 30 years since the appearance of the firstvolume of Annual Reports on NMR Spectroscopy. During these years, a large and diverse collection of topics have been covered, and the contents of Volume 32 are no exception. This volume consists of reviews covering four, clearly distinct areas of science.* * Applications of NMR to Food Science* Gradient NMR* Pharmacetucial Applications of NMR* Forensic Science

  10. NMR Aerosolomics: Novel NMR Method for Organic Aerosol Analysis.

    Czech Academy of Sciences Publication Activity Database

    Horník, Št?pán; Schwarz, Jaroslav; Sýkora, Jan

    - : -, 2015, s. 162. ISBN N. [Small Molecule NMR Conference - SMASH 2015. Baveno (IT), 20.09.2015-23.09.2015] Institutional support: RVO:67985858 Keywords : aerosol * analysis * NMR Subject RIV: CC - Organic Chemistry

  11. Fluid-Rock Characterization and Interactions in NMR Well Logging

    Energy Technology Data Exchange (ETDEWEB)

    George J. Hirasaki; Kishore K. Mohanty

    2005-09-05

    The objective of this report is to characterize the fluid properties and fluid-rock interactions that are needed for formation evaluation by NMR well logging. The advances made in the understanding of NMR fluid properties are summarized in a chapter written for an AAPG book on NMR well logging. This includes live oils, viscous oils, natural gas mixtures, and the relation between relaxation time and diffusivity. Oil based drilling fluids can have an adverse effect on NMR well logging if it alters the wettability of the formation. The effect of various surfactants on wettability and surface relaxivity are evaluated for silica sand. The relation between the relaxation time and diffusivity distinguishes the response of brine, oil, and gas in a NMR well log. A new NMR pulse sequence in the presence of a field gradient and a new inversion technique enables the T{sub 2} and diffusivity distributions to be displayed as a two-dimensional map. The objectives of pore morphology and rock characterization are to identify vug connectivity by using X-ray CT scan, and to improve NMR permeability correlation. Improved estimation of permeability from NMR response is possible by using estimated tortuosity as a parameter to interpolate between two existing permeability models.

  12. NMR studies of oriented molecules

    Energy Technology Data Exchange (ETDEWEB)

    Sinton, S.W.

    1981-11-01

    Deuterium and proton magnetic resonance are used in experiments on a number of compounds which either form liquid crystal mesophases themselves or are dissolved in a liquid crystal solvent. Proton multiple quantum NMR is used to simplify complicated spectra. The theory of nonselective multiple quantum NMR is briefly reviewed. Benzene dissolved in a liquid crystal are used to demonstrate several outcomes of the theory. Experimental studies include proton and deuterium single quantum (..delta..M = +-1) and proton multiple quantum spectra of several molecules which contain the biphenyl moiety. 4-Cyano-4'-n-pentyl-d/sub 11/-biphenyl (5CB-d/sub 11/) is studied as a pure compound in the nematic phase. The obtained chain order parameters and dipolar couplings agree closely with previous results. Models for the effective symmetry of the biphenyl group in 5CB-d/sub 11/ are tested against the experimental spectra. The dihedral angle, defined by the planes containing the rings of the biphenyl group, is found to be 30 +- 2/sup 0/ for 5DB-d/sub 11/. Experiments are also described for 4,4'-d/sub 2/-biphenyl, 4,4' - dibromo-biphenyl, and unsubstituted biphenyl.

  13. NMR imaging technique

    International Nuclear Information System (INIS)

    This invention provides a method that can be adapted to existing NMR tomographic scanners of producing spectra of any given point in the image of the specimen slice, the intensity distribution of a selected resonance within an area of the image of the specimen slice, or an entire NMR spectrum of the given area. The method comprises acquiring n projections of the specimen slice, where n is greater than 1. Each of the projections is then shifted by ? f for the point (the frequency offset of the signal arising from the point, from the true chemical shift)

  14. Longitudinal and Transverse NMR in Superfluid 3He in Anisotropic Aerogel

    OpenAIRE

    Dmitriev, V. V.; Krasnikhin, D. A.; Mulders, N; Zavjalov, V. V.; Zmeev, D. E.

    2007-01-01

    It was found that NMR properties of both superfluid phases of $^3$He in anisotropic aerogel can be described in terms of the bulk superfluid order parameters with the orbital order parameter vector fixed by anisotropy of the aerogel sample. It was also shown that by a proper squeezing it is possible to get the aerogel sample with isotropic NMR properties.

  15. Moessbauer and NMR study of novel Tin(IV)-lactames

    Energy Technology Data Exchange (ETDEWEB)

    Kuzmann, Erno; Szalay, Roland; Homonnay, Zoltan, E-mail: homonnay@ludens.elte.hu; Nagy, Sandor [Eoetvoes Lorand University, Institute of Chemistry (Hungary)

    2012-03-15

    N-tributylstannylated 2-pyrrolidinone was reacted with tributyltin triflate in different molar ratios and the complex formation monitored using {sup 1}H-NMR, {sup 13}C-NMR and {sup 119}Sn Moessbauer spectroscopy. Comparing the carbon NMR and tin Moessbauer results, a reaction scheme is suggested for the complexation which assumes the formation of a simultaneously O- and N-tributylstannylated pyrrolidinone cation. The formation of the only O-stannylated pyrrolidinone is also assumed to account for the non-constant Moessbauer parameters of the two tin environments in the distannylated pyrrolidinone cation when the ratio of tributyltin triflate is increased in the reaction.

  16. Mössbauer and NMR study of novel Tin(IV)-lactames

    Science.gov (United States)

    Kuzmann, Erno; Szalay, Roland; Homonnay, Zoltan; Nagy, Sandor

    2012-03-01

    N-tributylstannylated 2-pyrrolidinone was reacted with tributyltin triflate in different molar ratios and the complex formation monitored using 1H-NMR, 13C-NMR and 119Sn Mössbauer spectroscopy. Comparing the carbon NMR and tin Mössbauer results, a reaction scheme is suggested for the complexation which assumes the formation of a simultaneously O- and N-tributylstannylated pyrrolidinone cation. The formation of the only O-stannylated pyrrolidinone is also assumed to account for the non-constant Mössbauer parameters of the two tin environments in the distannylated pyrrolidinone cation when the ratio of tributyltin triflate is increased in the reaction.

  17. Solid-state 73Ge NMR spectroscopy of simple organogermanes.

    Science.gov (United States)

    Hanson, Margaret A; Sutrisno, Andre; Terskikh, Victor V; Baines, Kim M; Huang, Yining

    2012-10-22

    Germanium-73 is an extremely challenging nucleus to examine by NMR spectroscopy due to its unfavorable NMR properties. Through the use of an ultrahigh (21.1 T) magnetic field, a systematic study of a series of simple organogermanes was carried out. In those cases for which X-ray structural data were available, correlations were drawn between the NMR parameters and structural metrics. These data were combined with DFT calculations to obtain insight into the structures of several compounds with unknown crystal structures. PMID:23023927

  18. NMR studies of the helium distribution in uranium tritide

    International Nuclear Information System (INIS)

    The distribution of helium (3He) created in uranium tritide (UT3) by triton decay has been investigated by pulse NMR techniques. The line shapes and relaxation times for 3He nuclei have been measured during a 3-year period. NMR samples were prepared from five UT3 synthesis batches. Because UT3 is a highly paramagnetic material which ferromagnetically orders below approximately 180 K, inhomogeneous magnetic field effects contributed to the NMR parameters. Detailed analyses of the frequency, temperature, and age dependences of these NMR parameters indicate most 3He atoms are retained in microscopic gas bubbles with dimensions 3He atoms in the UT3 lattice. A simple model based upon the nucleation, growth, and subsequent rupture at critical dimensions of helium bubbles is presented. This model qualitatively describes the 3He relaxation times and the observed 3He retention in UT3 powders

  19. NMR for chemists and biologists

    CERN Document Server

    Carbajo, Rodrigo J

    2013-01-01

    This book offers a concise introduction to the field of nuclear magnetic resonance or NMR. It presents the basic foundations of NMR in a non-mathematical way and provides an overview of both recent and important biological applications of NMR.

  20. A Review of the Principles and Applications of the NMR Technique for Near-Surface Characterization

    Science.gov (United States)

    Behroozmand, Ahmad A.; Keating, Kristina; Auken, Esben

    2015-01-01

    This paper presents a comprehensive review of the recent advances in nuclear magnetic resonance (NMR) measurements for near-surface characterization using laboratory, borehole, and field technologies. During the last decade, NMR has become increasingly popular in near-surface geophysics due to substantial improvements in instrumentation, data processing, forward modeling, inversion, and measurement techniques. This paper starts with a description of the principal theory and applications of NMR. It presents a basic overview of near-surface NMR theory in terms of its physical background and discusses how NMR relaxation times are related to different relaxation processes occurring in porous media. As a next step, the recent and seminal near-surface NMR developments at each scale are discussed, and the limitations and challenges of the measurement are examined. To represent the growth of applications of near-surface NMR, case studies in a variety of different near-surface environments are reviewed and, as examples, two recent case studies are discussed in detail. Finally, this review demonstrates that there is a need for continued research in near-surface NMR and highlights necessary directions for future research. These recommendations include improving the signal-to-noise ratio, reducing the effective measurement dead time, and improving production rate of surface NMR (SNMR), reducing the minimum echo time of borehole NMR (BNMR) measurements, improving petrophysical NMR models of hydraulic conductivity and vadose zone parameters, and understanding the scale dependency of NMR properties.

  1. NMR Studies of Purines.

    Czech Academy of Sciences Publication Activity Database

    Dra?ínský, Martin; Pohl, Radek

    Vol. 82. Oxford : Academic Press, 2014 - (Webb, G.), s. 59-113 ISBN 978-0-12-800184-4 R&D Projects: GA ?R GA13-24880S Institutional support: RVO:61388963 Keywords : NMR spectroscopy * purines * DFT calculations * chemical shifts Subject RIV: CC - Organic Chemistry

  2. Fluid-Rock Characterization and Interactions in NMR Well Logging

    Energy Technology Data Exchange (ETDEWEB)

    Hirasaki, George J.; Mohanty, Kishore K.

    2003-02-10

    The objective of this project was to characterize the fluid properties and fluid-rock interactions which are needed for formation evaluation by NMR well logging. NMR well logging is finding wide use in formation evaluation. The formation parameters commonly estimated were porosity, permeability, and capillary bound water. Special cases include estimation of oil viscosity, residual oil saturation, location of oil/water contact, and interpretation on whether the hydrocarbon is oil or gas.

  3. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1989-01-01

    Commencing with Volume 21, the aim of this series is to produce a larger number of, relatively short but, timely and authoritative reviews. These will concentrate, in particular, on areas of NMR where recent progress, and developments, are of special interest and will reflect the many NMR developments occurring in the primary scientific literature. The present volume demonstrates the advances which can be made by the application of NMR techniques in many diverse areas of chemistry. Of particular significance is the account of Graphics-Aided NMR which will become an inprotant development in the use of NMR spectroscopy.

  4. Some exercises in quantitative NMR imaging

    International Nuclear Information System (INIS)

    The articles represented in this thesis result from a series of investigations that evaluate the potential of NMR imaging as a quantitative research tool. In the first article the possible use of proton spin-lattice relaxation time T1 in tissue characterization, tumor recognition and monitoring tissue response to radiotherapy is explored. The next article addresses the question whether water proton spin-lattice relaxation curves of biological tissues are adequately described by a single time constant T1, and analyzes the implications of multi-exponentiality for quantitative NMR imaging. In the third article the use of NMR imaging as a quantitative research tool is discussed on the basis of phantom experiments. The fourth article describes a method which enables unambiguous retrieval of sign information in a set of magnetic resonance images of the inversion recovery type. The next article shows how this method can be adapted to allow accurate calculation of T1 pictures on a pixel-by-pixel basis. The sixth article, finally, describes a simulation procedure which enables a straightforward determination of NMR imaging pulse sequence parameters for optimal tissue contrast. (orig.)

  5. Multinuclear NMR of CaSiO(3) glass: simulation from first-principles.

    Science.gov (United States)

    Pedone, Alfonso; Charpentier, Thibault; Menziani, Maria Cristina

    2010-06-21

    An integrated computational method which couples classical molecular dynamics simulations with density functional theory calculations is used to simulate the solid-state NMR spectra of amorphous CaSiO(3). Two CaSiO(3) glass models are obtained by shell-model molecular dynamics simulations, successively relaxed at the GGA-PBE level of theory. The calculation of the NMR parameters (chemical shielding and quadrupolar parameters), which are then used to simulate solid-state 1D and 2D-NMR spectra of silicon-29, oxygen-17 and calcium-43, is achieved by the gauge including projector augmented-wave (GIPAW) and the projector augmented-wave (PAW) methods. It is shown that the limitations due to the finite size of the MD models can be overcome using a Kernel Estimation Density (KDE) approach to simulate the spectra since it better accounts for the disorder effects on the NMR parameter distribution. KDE allows reconstructing a smoothed NMR parameter distribution from the MD/GIPAW data. Simulated NMR spectra calculated with the present approach are found to be in excellent agreement with the experimental data. This further validates the CaSiO(3) structural model obtained by MD simulations allowing the inference of relationships between structural data and NMR response. The methods used to simulate 1D and 2D-NMR spectra from MD GIPAW data have been integrated in a package (called fpNMR) freely available on request. PMID:20383404

  6. Applications of Unilateral NMR in Nondestructive Testing

    OpenAIRE

    Sharma, Shatrughan

    2004-01-01

    Für die Messung mit NMR-Spektroskopie wird eine Probe in der Regel vorbereitet, gemessen und anschließend entsorgt. In dem Fall, dass Probe nicht zerstört werden darf, gewinnt die Relaxationsanalyse bei niedrigen Feldern, i.e. die niedrig-auflösende NMR, an Bedeutung. Für große Proben ist die unilaterale NMR mit inhomogenen Feldern die Methode der Wahl. Unilaterale NMR oder inside-out NMR ist eine etablierte Technik der niedrig-auflösende NMR. Die NMR-MOUSE(Mobile Universal Surface Explorer) ...

  7. NMR of unfolded proteins

    Indian Academy of Sciences (India)

    Amarnath Chtterjee; Ashutosh Kumar; Jeetender Chugh; Sudha Srivastava; Neel S Bhavesh; Ramakrishna V Hosur

    2005-01-01

    In the post-genomic era, as more and more genome sequences are becoming known and hectic efforts are underway to decode the information content in them, it is becoming increasingly evident that flexibility in proteins plays a crucial role in many of the biological functions. Many proteins have intrinsic disorder either wholly or in specific regions. It appears that this disorder may be important for regulatory functions of the proteins, on the one hand, and may help in directing the folding process to reach the compact native state, on the other. Nuclear magnetic resonance (NMR) has over the last two decades emerged as the sole, most powerful technique to help characterize these disordered protein systems. In this review, we first discuss the significance of disorder in proteins and then describe the recent developments in NMR methods for their characterization. A brief description of the results obtained on several disordered proteins is presented at the end.

  8. NMR, water and plants

    International Nuclear Information System (INIS)

    This thesis describes the application of a non-destructive pulsed proton NMR method mainly to measure water transport in the xylem vessels of plant stems and in some model systems. The results are equally well applicable to liquid flow in other biological objects than plants, e.g. flow of blood and other body fluids in human and animals. The method is based on a pulse sequence of equidistant ? pulses in combination with a linear magnetic field gradient. (Auth.)

  9. Application of chemometrics to low-field H-1 NMR relaxation data of intact fish flesh

    DEFF Research Database (Denmark)

    Jepsen, Signe Munk; Pedersen, H.T.; Engelsen, S.B.

    1999-01-01

    The possibilities for application of low-field H-1 nuclear magnetic resonance (NMR) as a rapid method for simultaneous assessment of basic quality parameters in fish were explored. In a first experiment, 200 salmon (Salmo salar) samples mapping the variation over an entire fish were measured by NMR and subsequently analysed for oil or water content by standard chemical methods. In a second experiment, 58 differently thawed cod (Gadus morhua) samples were measured by NMR and subsequently analysed...

  10. Analysis of porous media and objects of cultural heritage by mobile NMR

    OpenAIRE

    Haber, Agnes

    2012-01-01

    Low-field NMR techniques are used to study porous system, from simple to complex structures, and objects of cultural heritage. It is shown that NMR relaxometry can be used to study the fluid dynamics inside a porous system. A simple theoretical model for multi-site relaxation exchange NMR is used to extract exchange kinetic parameters when applied on a model porous systems. It provides a first step towards the study of more complex systems, where continuous relaxation distributions are presen...

  11. Measurement of magnetic field intensity by means of NMR. I

    International Nuclear Information System (INIS)

    The influence of various parameters (e.g. polarization and intensity of high frequency field, NMR relaxation times, signal-to-noise ratio of the measuring apparatus) on the determination of the NMR resonance point of a nuclear system with an accurately known value of the gyromagnetic factor is discussed. Special attention is given to the case of real field, which is not stable in time. It is shown that if the lowest obtainable uncertainty of field intensity NMR measurement is to be achieved the transverse NMR relaxation time of the nuclei in the sample has to be selected in correlation with the properties of the field (e.g. time instability, spatial inhomogeneity) and of the measuring equipment (e.g. signal-to-noise ratio). (author)

  12. Some nitrogen-14 NMR studies in solids

    International Nuclear Information System (INIS)

    The first order quadrupolar perturbation of the 14N NMR spectrum yields information regarding the static and dynamic properties of the surrounding electronic environment. Signal to noise problems caused by long 14N longitudinal relaxation times (T1) and small equilibrium polarizations are reduced by rotating frame cross polarization (CP) experiments between 14N and 1H. Using quadrupolar echo and CP techniques, the 14N quadrupolar coupling constants (e2qQ/h) and asymmetry parameters (eta) have been obtained for a variety of tetraalkylammonium compounds by observation of their quadrupolar powder patterns at various temperatures. For choline chloride and iodide the 14N NMR powder patterns exhibit the effects of anisotropic molecular motion, while choline bromide spectra show no such effects

  13. Fully automated system for pulsed NMR measurements

    International Nuclear Information System (INIS)

    A system is described which places many of the complex, tedious operations for pulsed NMR experiments under computer control. It automatically optimizes the experiment parameters of pulse length and phase, and precision, accuracy, and measurement speed are improved. The hardware interface between the computer and the NMR instrument is described. Design features, justification of the choices made between alternative design strategies, and details of the implementation of design goals are presented. Software features common to all the available experiments are discussed. Optimization of pulse lengths and phases is performed via a sequential search technique called Uniplex. Measurements of the spin-lattice and spin-spin relaxation times and of diffusion constants are automatic. Options for expansion of the system are explored along with some of the limitations of the system

  14. Some nitrogen-14 NMR studies in solids

    Energy Technology Data Exchange (ETDEWEB)

    Pratum, T.K.

    1983-11-01

    The first order quadrupolar perturbation of the /sup 14/N NMR spectrum yields information regarding the static and dynamic properties of the surrounding electronic environment. Signal to noise problems caused by long /sup 14/N longitudinal relaxation times (T/sub 1/) and small equilibrium polarizations are reduced by rotating frame cross polarization (CP) experiments between /sup 14/N and /sup 1/H. Using quadrupolar echo and CP techniques, the /sup 14/N quadrupolar coupling constants (e/sup 2/qQ/h) and asymmetry parameters (eta) have been obtained for a variety of tetraalkylammonium compounds by observation of their quadrupolar powder patterns at various temperatures. For choline chloride and iodide the /sup 14/N NMR powder patterns exhibit the effects of anisotropic molecular motion, while choline bromide spectra show no such effects.

  15. DNA oligonucleotide conformations: high resolution NMR studies

    International Nuclear Information System (INIS)

    The present work describes a DNA double-helix model, which is well comparable with the models derived from fibre-diffraction studies. The model has a mononucleotide repeat with torsion angles in accordance with average geometries as derived from 1H NMR studies. Special attention was paid to reduce the number of short H-H nonbonding contacts, which are abundantly present in the 'classical' fibre-diffraction models. Chapter 3 describes the first complete assignment of a 1H NMR spectrum of a DNA tetramer, d(TAAT). Preliminary conformational data derived from the spectral parameters recorded at 27 0C are given. A more detailed analysis employing temperature-dependence studies is given in Chapter 4. (Auth.)

  16. NMR imaging of the heart

    International Nuclear Information System (INIS)

    It is now possible to obtain satisfactory images of the heart by nuclear magnetic resonance (NMR). Proton images of the heart were first demonstrated by Damadian in 1977. Normal and abnormal cardiac NMR images, as well as good quality images of the pericardium, have since been achieved by other groups of workers. Technical advances, including gating of the examination by the patients' ECG, have led to considerable improvement in image quality over the past few years. The principles of NMR, of NMR technology, and cardiac imaging have been previously described

  17. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1994-01-01

    Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of NMR to polymer science.

  18. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    2012-01-01

    Nuclear magnetic resonance (NMR) is an analytical tool used by chemists and physicists to study the structure and dynamics of molecules. In recent years, no other technique has gained such significance as NMR spectroscopy. It is used in all branches of science in which precise structural determination is required and in which the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy. N

  19. A simulator for NMR imaging experiments: its interest for adjusting apparatus

    International Nuclear Information System (INIS)

    A computer method for simulating NMR imaging spectra is described. This tool was built in order to permit the analysis of complex results in NMR imaging experimentation. Indeed, the observed spectra provide only a global information whereas simulation allows one to unravel the role of the various parameters. Some examples of possible applications are given

  20. Introduction to the conformational investigation of peptides and proteins by using two-dimensional proton NMR experiments

    International Nuclear Information System (INIS)

    This report presents the elementary bases for an initiation to the conformational study of peptides and proteins by using two-dimensional proton NMR experiments. First, some general features of protein structures are summarized. A second chapter is devoted to the basic NMR experiments and to the spectral parameters which provide a structural information. This description is illustrated by NMR spectra of peptides. The third chapter concerns the most standard two-dimensional proton NMR experiments and their use for a conformational study of peptides and proteins. Lastly, an example of NMR structural investigation of a peptide is reported

  1. Magnetism in the Hubbard model: An effective spin Hamiltonian approach

    OpenAIRE

    Tusch, MA; Szczech, YH; Logan DE

    1996-01-01

    We present an approach to the magnetic properties of the half-filled Hubbard model, based on an approximate mapping of its low-energy transverse spin excitations on to those of an effective underlying Heisenberg model, but with effective spin interactions which are self-consistently determined and not confined solely to nearest-neighbor couplings. The mapping is exact in strong-coupling and is found to be accurate over a very wide range of interaction strengths, down to weak coupling. At zero...

  2. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy

    2011-09-01

    Nuclear magnetic resonance (NMR) experiments in pulsed magnetic fields up to 30.4 T focused on 1H and 93Nb nuclei are reported. Here we discuss the advantage and limitation of pulsed field NMR and why this technique is able to become a promising research tool. © 2011 Elsevier Inc. All Rights Reserved.

  3. Achievement of 1020 MHz NMR

    Science.gov (United States)

    Hashi, Kenjiro; Ohki, Shinobu; Matsumoto, Shinji; Nishijima, Gen; Goto, Atsushi; Deguchi, Kenzo; Yamada, Kazuhiko; Noguchi, Takashi; Sakai, Shuji; Takahashi, Masato; Yanagisawa, Yoshinori; Iguchi, Seiya; Yamazaki, Toshio; Maeda, Hideaki; Tanaka, Ryoji; Nemoto, Takahiro; Suematsu, Hiroto; Miki, Takashi; Saito, Kazuyoshi; Shimizu, Tadashi

    2015-07-01

    We have successfully developed a 1020 MHz (24.0 T) NMR magnet, establishing the world's highest magnetic field in high resolution NMR superconducting magnets. The magnet is a series connection of LTS (low-Tc superconductors NbTi and Nb3Sn) outer coils and an HTS (high-Tc superconductor, Bi-2223) innermost coil, being operated at superfluid liquid helium temperature such as around 1.8 K and in a driven-mode by an external DC power supply. The drift of the magnetic field was initially ± 0.8 ppm/10 h without the 2H lock operation; it was then stabilized to be less than 1 ppb/10 h by using an NMR internal lock operation. The full-width at half maximum of a 1H spectrum taken for 1% CHCl3 in acetone-d6 was as low as 0.7 Hz (0.7 ppb), which was sufficient for solution NMR. On the contrary, the temporal field stability under the external lock operation for solid-state NMR was 170 ppb/10 h, sufficient for NMR measurements for quadrupolar nuclei such as 17O; a 17O NMR measurement for labeled tri-peptide clearly demonstrated the effect of high magnetic field on solid-state NMR spectra.

  4. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1986-01-01

    NMR spectroscopy has grown to be a vitally important technique with applications in many areas of science. Annual Reports on NMR Spectroscopy is quickly becoming the source for the latest information on current progress, both experimental and theoretical. Chemists in a variety of disciplines will be interested in this up-to-date, comprehensive series.

  5. Achievement of 1020MHz NMR.

    Science.gov (United States)

    Hashi, Kenjiro; Ohki, Shinobu; Matsumoto, Shinji; Nishijima, Gen; Goto, Atsushi; Deguchi, Kenzo; Yamada, Kazuhiko; Noguchi, Takashi; Sakai, Shuji; Takahashi, Masato; Yanagisawa, Yoshinori; Iguchi, Seiya; Yamazaki, Toshio; Maeda, Hideaki; Tanaka, Ryoji; Nemoto, Takahiro; Suematsu, Hiroto; Miki, Takashi; Saito, Kazuyoshi; Shimizu, Tadashi

    2015-07-01

    We have successfully developed a 1020MHz (24.0T) NMR magnet, establishing the world's highest magnetic field in high resolution NMR superconducting magnets. The magnet is a series connection of LTS (low-Tc superconductors NbTi and Nb3Sn) outer coils and an HTS (high-Tc superconductor, Bi-2223) innermost coil, being operated at superfluid liquid helium temperature such as around 1.8K and in a driven-mode by an external DC power supply. The drift of the magnetic field was initially ±0.8ppm/10h without the (2)H lock operation; it was then stabilized to be less than 1ppb/10h by using an NMR internal lock operation. The full-width at half maximum of a (1)H spectrum taken for 1% CHCl3 in acetone-d6 was as low as 0.7Hz (0.7ppb), which was sufficient for solution NMR. On the contrary, the temporal field stability under the external lock operation for solid-state NMR was 170ppb/10h, sufficient for NMR measurements for quadrupolar nuclei such as (17)O; a (17)O NMR measurement for labeled tri-peptide clearly demonstrated the effect of high magnetic field on solid-state NMR spectra. PMID:25978708

  6. Kombinace HPLC a NMR detekce.

    Czech Academy of Sciences Publication Activity Database

    Sýkora, Jan

    Praha : ?eská spole?nost chemická, 2012, s. 487. ISSN 0009-2770. [Sjezd asociací ?eských a slovenských chemických spole?ností /64./. Olomouc (CZ), 25.06.2012-27.06.2012] R&D Projects: GA TA ?R TA01010646 Institutional support: RVO:67985858 Keywords : HPLC * NMR * LC-NMR Subject RIV: CA - Inorganic Chemistry

  7. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A

    1985-01-01

    The current extent of applications of NMR spectroscopy to molecular problems is indicated by the diversity of the reviews presented in this volume. Dr. H.W.E. Rattle reports on NMR of amino acids, peptides, and proteins, which brings his account in Volume 11A up to date.

  8. Solid-state NMR study of halogen-bonded adducts.

    Science.gov (United States)

    Bryce, David L; Viger-Gravel, Jasmine

    2015-01-01

    Nuclear magnetic resonance (NMR) spectroscopy offers unique insights into halogen bonds. NMR parameters such as chemical shifts, quadrupolar coupling constants, J coupling constants, and dipolar coupling constants are in principle sensitive to the formation and local structure of a halogen bond. Carrying out NMR experiments on halogen-bonded adducts in the solid state may provide several advantages over solution studies including (1) the absence of solvent which can interact with halogen bond donor sites and complicate spectral interpretation, (2) the lack of a need for single crystals or even long-range crystalline order, and (3) the potential to measure complete NMR interaction tensors rather than simply their isotropic values. In this chapter, we provide an overview of the NMR interactions and experiments which are relevant to the study of nuclei which are often found in halogen bonds (RX···Y) including (13)C, (35/37)Cl, (79/81)Br, (127)I, (77)Se, and (14/15)N. Experimental examples based on iodoperfluorobenzene halides, bis(trimethylammonium)alkane diiodide, and selenocyanate complexes, as well as haloanilinium halides, are discussed. Of particular interest is the sensitivity of the isotropic chemical shifts, the chemical shift tensor spans, and the halide nuclear electric quadrupolar coupling tensors to the halogen bond geometry in such compounds. Technical limitations associated with the NMR spectroscopy of covalently-bonded halogens are underlined. PMID:24760615

  9. Flow units from integrated WFT and NMR data

    Energy Technology Data Exchange (ETDEWEB)

    Kasap, E.; Altunbay, M.; Georgi, D.

    1997-08-01

    Reliable and continuous permeability profiles are vital as both hard and soft data required for delineating reservoir architecture. They can improve the vertical resolution of seismic data, well-to-well stratigraphic correlations, and kriging between the well locations. In conditional simulations, permeability profiles are imposed as the conditioning data. Variograms, covariance functions and other geostatistical indicators are more reliable when based on good quality permeability data. Nuclear Magnetic Resonance (NMR) logging and Wireline Formation Tests (WFT) separately generate a wealth of information, and their synthesis extends the value of this information further by providing continuous and accurate permeability profiles without increasing the cost. NMR and WFT data present a unique combination because WFTs provide discrete, in situ permeability based on fluid-flow, whilst NMR responds to the fluids in the pore space and yields effective porosity, pore-size distribution, bound and moveable fluid saturations, and permeability. The NMR permeability is derived from the T{sub 2}-distribution data. Several equations have been proposed to transform T{sub 2} data to permeability. Regardless of the transform model used, the NMR-derived permeabilities depend on interpretation parameters that may be rock specific. The objective of this study is to integrate WFT permeabilities with NMR-derived, T{sub 2} distribution-based permeabilities and thereby arrive at core quality, continuously measured permeability profiles. We outlined the procedures to integrate NMR and WFT data and applied the procedure to a field case. Finally, this study advocates the use of hydraulic unit concepts to extend the WFT-NMR derived, core quality permeabilities to uncored intervals or uncored wells.

  10. Theoretical studies of the local structure and electron paramagnetic resonance parameters for tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ping [Chongqing Jiaotong Univ. (China). School of Science; Li, Ling [Sichuan University of Arts and Science, Dazhou (China). Dept. of Maths and Finance-Economics

    2015-07-01

    The optical spectra, electron paramagnetic resonance parameters (i.e., the spin Hamiltonian parameters, including paramagnetic g factors and the hyperfine structure constants A{sub i}) and the local distortion structure for the tetragonal VO{sup 2+} in C{sub 6}H{sub 7}KO{sub 7} are theoretically studied based on the crystal-field theory and three-order perturbation formulas of a 3d{sup 1} centre in tetragonal site. The magnitude of orbital reduction factor, core polarisation constant ?, and local structure parameters are obtained by fitting the calculated optical spectra and electron paramagnetic resonance parameters to the experimental values. The theoretical results are in reasonable agreement with the experimental values.

  11. NMR-tomography of the heart

    International Nuclear Information System (INIS)

    The NMR-tomography as a non-invasive imaging process is examined regarding to the value to answer clinical issues. This method allows an evaluation of qualitative, quantitative, morphological and functional parameters. The diagnostic use on the heart shows early myocardial changes, thrombosis, changes in the dynamics of the left ventricle (EDV, ESV, EF), the quantitative wall movement and the blood flow in a shunt defect. The placed value of echocardiography, myocardial scintigraphy and coronary angiography in the diagnosis of acquired valvular heart disease, myocardial perfusion and coronary heart disease is not lowered by the above mentioned method. (orig.)

  12. Two dimensional solid state NMR

    International Nuclear Information System (INIS)

    This thesis illustrates, by discussing some existing and newly developed 2D solid state experiments, that two-dimensional NMR of solids is a useful and important extension of NMR techniques. Chapter 1 gives an overview of spin interactions and averaging techniques important in solid state NMR. As 2D NMR is already an established technique in solutions, only the basics of two dimensional NMR are presented in chapter 2, with an emphasis on the aspects important for solid spectra. The following chapters discuss the theoretical background and applications of specific 2D solid state experiments. An application of 2D-J resolved NMR, analogous to J-resolved spectroscopy in solutions, to natural rubber is given in chapter 3. In chapter 4 the anisotropic chemical shift is mapped out against the heteronuclear dipolar interaction to obtain information about the orientation of the shielding tensor in poly-(oxymethylene). Chapter 5 concentrates on the study of super-slow molecular motions in polymers using a variant of the 2D exchange experiment developed by us. Finally chapter 6 discusses a new experiment, 2D nutation NMR, which makes it possible to study the quadrupole interaction of half-integer spins. 230 refs.; 48 figs.; 8 tabs

  13. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A; McCarthy, M J

    1995-01-01

    Over recent years, no other technique has grown to such importance as that of NMR spectroscopy. It is used in all branches of science where precise structural determination is required and where the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a means for the specialist and non-specialist alike to become familiar with new applications of the technique in all branches of chemistry, including biochemistry, and pharmaceutics. This volume focuses on theoretical aspects of NMR nuclear shielding and on applications of

  14. Dynamic NMR of nano- and microstructured materials

    Energy Technology Data Exchange (ETDEWEB)

    Olaru, Maria Alexandra

    2013-07-01

    The fast technological advancement which took place over the past few decades sustained the development of various categories of advanced polymeric, composite and porous materials, with complex physical and chemical properties determined by their structure and dynamics at nano- and micrometer levels. This brought forth the necessity of combining different methods of analysis, which cover multiple length scales, in order to allow for a comprehensive characterization and a valid prediction of a material's macroscopic behaviour. The purpose of this work was to characterize the structure and dynamics of various types of nano- and micro structured systems, such as silane crosslinked poly(ethylene), cement-in-polymer dispersion with different compositions or model and natural porous media, using a combination of nuclear magnetic resonance (NMR) methods that provide relevant information on different length scales of interest. Data processing and interpretation was facilitated by self-made computational procedures and mathematical models. The different subjects approached in this work are briefly presented in Chapter 1 (Introduction) and discussed in detail further on in an order according to the length scale of the motion probed. In Chapter 2 proton NMR wideline spectroscopy is used to obtain information on the phase composition, molecular mobility and domain sizes of crosslinked poly(ethylene) (PE), a polymer commonly used in a broad range of applications, from day-to-day life basic commodities like water and sewage pipes, to insulating coatings for medium and high voltage wires. Due to its industrial importance, this type of PE has been previously characterized using a variety of methods. The novelty brought by this study is the quantitative analysis of the spin diffusion (SD) coefficients and domain sizes of different phases by a dedicated software developed for solving the spin diffusion equations for a lamellar morphology, using as input data extracted from NMR double quantum filtered SD experiments and including a series of bonds for and minimizing uncertainties in the estimation of essential parameters. Recently developed cement-in-polymer dispersions (c/p) with different compositions and cement to polymer ratios are investigated in Chapters 3 and 4, by a vast array of NMR techniques, that probe, on different length scales, the structure of the investigated specimens, as well as the dynamics of water transport inside the materials. Chapter 3 presents the results obtained using multinuclear solid state magic angle spinning NMR to probe, at nanometer level, the structure of cement-in-polymer dispersions. The hydration effects and crystallization of the inorganic matrix are probed by {sup 29}Si NMR while the chemical reactions of the organic phase are quantified by {sup 13}C cross-polarization; the results are correlated with data offered by other analysis techniques. The study of hydrated c/p is continued in Chapter 4, where proton NMR imaging is employed to obtain information about the microstructural changes which take place upon exposure to water at different temperatures. The water transport in the c/p matrix is monitored on line and the hydration phenomenon, together with information about the physical suffered by the samples are discussed with regard to polymer type, amount and curing conditions. A simple mathematical model of diffusion in a cylindrical system, involving time dependent diffusion coefficients and variable surface concentrations, is used to predict the manner in which the water amount inside the organic/cementitious pastes evolves in time. Further on, the effects of diffusive and advective transport in model and natural porous media are systematically investigated in Chapters 5 and 6. NMR exchange relaxometry is known as a very powerful tool for probing the structure and dynamics of fully or partially hydrated porous systems, but, until know, no information existed on how the effects of slow advective transport - a phenomenon of considerable interest for different branches of science and industry

  15. Dynamic NMR of nano- and microstructured materials

    International Nuclear Information System (INIS)

    The fast technological advancement which took place over the past few decades sustained the development of various categories of advanced polymeric, composite and porous materials, with complex physical and chemical properties determined by their structure and dynamics at nano- and micrometer levels. This brought forth the necessity of combining different methods of analysis, which cover multiple length scales, in order to allow for a comprehensive characterization and a valid prediction of a material's macroscopic behaviour. The purpose of this work was to characterize the structure and dynamics of various types of nano- and micro structured systems, such as silane crosslinked poly(ethylene), cement-in-polymer dispersion with different compositions or model and natural porous media, using a combination of nuclear magnetic resonance (NMR) methods that provide relevant information on different length scales of interest. Data processing and interpretation was facilitated by self-made computational procedures and mathematical models. The different subjects approached in this work are briefly presented in Chapter 1 (Introduction) and discussed in detail further on in an order according to the length scale of the motion probed. In Chapter 2 proton NMR wideline spectroscopy is used to obtain information on the phase composition, molecular mobility and domain sizes of crosslinked poly(ethylene) (PE), a polymer commonly used in a broad range of applications, from day-to-day life basic commodities like water and sewage pipes, to insulating coatings for medium and high voltage wires. Due to its industrial importance, this type of PE has been previously characterized using a variety of methods. The novelty brought by this study is the quantitative analysis of the spin diffusion (SD) coefficients and domain sizes of different phases by a dedicated software developed for solving the spin diffusion equations for a lamellar morphology, using as input data extracted from NMR double quantum filtered SD experiments and including a series of bonds for and minimizing uncertainties in the estimation of essential parameters. Recently developed cement-in-polymer dispersions (c/p) with different compositions and cement to polymer ratios are investigated in Chapters 3 and 4, by a vast array of NMR techniques, that probe, on different length scales, the structure of the investigated specimens, as well as the dynamics of water transport inside the materials. Chapter 3 presents the results obtained using multinuclear solid state magic angle spinning NMR to probe, at nanometer level, the structure of cement-in-polymer dispersions. The hydration effects and crystallization of the inorganic matrix are probed by 29Si NMR while the chemical reactions of the organic phase are quantified by 13C cross-polarization; the results are correlated with data offered by other analysis techniques. The study of hydrated c/p is continued in Chapter 4, where proton NMR imaging is employed to obtain information about the microstructural changes which take place upon exposure to water at different temperatures. The water transport in the c/p matrix is monitored on line and the hydration phenomenon, together with information about the physical suffered by the samples are discussed with regard to polymer type, amount and curing conditions. A simple mathematical model of diffusion in a cylindrical system, involving time dependent diffusion coefficients and variable surface concentrations, is used to predict the manner in which the water amount inside the organic/cementitious pastes evolves in time. Further on, the effects of diffusive and advective transport in model and natural porous media are systematically investigated in Chapters 5 and 6. NMR exchange relaxometry is known as a very powerful tool for probing the structure and dynamics of fully or partially hydrated porous systems, but, until know, no information existed on how the effects of slow advective transport - a phenomenon of considerable interest for different branches of science and industry - are reflected i

  16. NMR line shape in anisotropic superconductors in a tilted magnetic field

    Science.gov (United States)

    Efremova, S. A.; Proshin, Yu. N.; Tsarevskii, S. L.

    1998-06-01

    NMR line shape has been constructed for anisotropic type-II superconductors in tilted magnetic fields, with inclusion of vortex-lattice magnetic-field nonuniformities and of the skin effect near the superconductor surface. The NMR line shape parameters are shown to change considerably when the external magnetic field changes direction. This makes it possible to obtain more detailed information about the characteristics of a superconductor, in particular, its anisotropy parameter.

  17. NMR and spin relaxation in systems with magnetic nanoparticles

    Science.gov (United States)

    Noginova, N.; Weaver, T.; King, M.; Bourlinos, A. B.; Giannelis, E. P.; Atsarkin, V. A.

    2007-02-01

    The 1H NMR spectra and spin dynamics of the host systems have been studied in liquid and solid suspensions of ?-Fe2O3 nanoparticles. Significant broadening of 1H NMR spectra and growing relaxation rates were observed with increased concentration of nanoparticles in the liquid systems, with the relation T1/T2 depending on the particular host. Solid systems demonstrate inhomogeneous broadening of the spectra and practically no dependence of T1 upon the nanoparticle concentration. We explain the experimental results taking into account the predomination of self-diffusion as a source of the relaxation in liquid suspensions, and estimate effective parameters of relaxation in the systems under study.

  18. NMR and spin relaxation in systems with magnetic nanoparticles

    International Nuclear Information System (INIS)

    The 1H NMR spectra and spin dynamics of the host systems have been studied in liquid and solid suspensions of ?-Fe2O3 nanoparticles. Significant broadening of 1H NMR spectra and growing relaxation rates were observed with increased concentration of nanoparticles in the liquid systems, with the relation T1/T2 depending on the particular host. Solid systems demonstrate inhomogeneous broadening of the spectra and practically no dependence of T1 upon the nanoparticle concentration. We explain the experimental results taking into account the predomination of self-diffusion as a source of the relaxation in liquid suspensions, and estimate effective parameters of relaxation in the systems under study

  19. NMR of superfluid 3He in anisotropic aerogel

    CERN Document Server

    Kunimatsu, T; Izumina, K; Matsubara, A; Sasaki, Y; Kubota, M; Ishikawa, O; Mizusaki, T; Bunkov, Yu M; Bunkov, Yu.M.

    2006-01-01

    We report on orientation of the order parameter in the 3He-A and 3He-B phases caused by aerogel anisotropy. In 3He-A we have observed relatively homogeneous NMR line with an anomalously large negative frequency shift. We can attribute this effect to an orientation of orbital momentum along the axis of density anisotropy. The similar orientation effect we have seen in 3He-B. We can measure the A-phase Leggett frequency, which shows the same energy gap suppression as in the B-phase. We observe a correlation of A - B transition temperature and NMR frequency shift.

  20. A comprehensive NMR study of cubic and hexagonal boron nitride.

    Science.gov (United States)

    Jeschke, G; Hoffbauer, W; Jansen, M

    1998-08-01

    A variety of techniques and measurements on all NMR accessible nuclei allow one to obtain a complete and precise set of chemical shift and quadrupole coupling parameters for both boron and nitrogen in cubic and hexagonal boron nitride. For hexagonal boron nitride, 11B to 15N cross polarization under magic angle sample spinning conditions is demonstrated at natural isotope abundance. The presented approach for NMR characterization of the crystalline boron nitrides should also be applicable to structurally related composite materials, nanotubes, and amorphous ceramics. PMID:9808290

  1. Compact orthogonal NMR field sensor

    Science.gov (United States)

    Gerald, II, Rex E. (Brookfield, IL); Rathke, Jerome W. (Homer Glen, IL)

    2009-02-03

    A Compact Orthogonal Field Sensor for emitting two orthogonal electro-magnetic fields in a common space. More particularly, a replacement inductor for existing NMR (Nuclear Magnetic Resonance) sensors to allow for NMR imaging. The Compact Orthogonal Field Sensor has a conductive coil and a central conductor electrically connected in series. The central conductor is at least partially surrounded by the coil. The coil and central conductor are electrically or electro-magnetically connected to a device having a means for producing or inducing a current through the coil and central conductor. The Compact Orthogonal Field Sensor can be used in NMR imaging applications to determine the position and the associated NMR spectrum of a sample within the electro-magnetic field of the central conductor.

  2. Carbon-13 NMR studies of liquid crystals

    International Nuclear Information System (INIS)

    High resolution, proton decoupled 13C nmr are observed for a series of neat nematic liquid crystals, the p-alkoxyazoxybenzenes, and a smectic-A liquid crystal, diethylazoxydibenzoate in a magnetic field of 23 kG. The (uniaxial) order parameters S = less than P2(costheta) greater than are found to be about 0.4 and 0.9 for the nematic and smectic-A phase respectively at the clearing points. The order parameter increases with decreasing temperature in the nematic phase but is constant, or nearly so, with temperature in the smectic-A phase. In the nematic series studied, the ordering exhibits an even-odd alternation along the series and qualitative agreement with a recent theory due to Marcelja is found. In both phases, the spectra show that the molecule rotates rapidly about its long axis. Tentative conclusions about molecular conformational motion and 14N spin relaxation are presented for both nematic and smectic-A phases. In the smectic-A phase, the sample is rotated about an axis perpendicular to H0 and the resulting spectra are dicusssed. The theory of observed chemical shifts in liquid crystals is discussed and equations are derived which relate the nmr spectra of liquid-crystals to the order parameters. A model for the smectic-C phase due to Luz and Meiboom and Doane is described and lineshapes are determined on the basis of this model for special cases. The dependence of the order parameters on the molecular potential which give rise to the various degrees of order in the different liquid crystalline phases is examined. To a good approximation the functional dependence of the order parameters on the molecular potential is shown to be a simple one in the limit of small tilt angle in the smectic-C phase

  3. NMR imaging of cerebral infarction

    International Nuclear Information System (INIS)

    One hundred and five patients with cerebral infarction were studied by nuclear magnetic resonance (NMR) CT (resistive type of magnet with strength of 0.1 tesla) and X-ray CT. Pulse sequences used saturation recovery (Tr = 600 mSec), Inversion recovery (Tr = 500 mSec, Td = 300 mSec) and spin echo (Tr = 1500 mSec, Te = 40, 80, 120, 160 mSec). Fifteen cases were examined by NMR-CT within 24 hours from onset. Proton NMR imaging could not detect cerebral ischemia as early as 2 hours after onset, but except could detect the lesions in Se image the area of cerebral infarct 3 hours after onset. After 5 hours from onset image changes in SE were evident and corresponded to the area of cerebral infarct, but image changes in IR could not fully delineate the infarcted area. NMR images of 41 year-old woman with cerebral embolism by MCA trunck occlusion associated with mitral stenosis were presented, and NMR-CT was examined 10 hours, 9th and 43th days after episode of MCA occlusion. Sixty patents (64 times) with lacunar infarction were studied by NMR-CT and X-ray CT. The inversion recovery images were used mainly for detection of lesions and comparison with X-ray CT. In 160 lesions which were detected by NMR-CT or X-ray CT, could 156 lesions be detected by NMR-CT and 78 lesions by X-ray CT. Inversion recovery images were more useful for detection of lacunes than X-ray CT. Calculated T1 and T2 values prolonged with time course from onset. (author)

  4. Optical pumping and xenon NMR

    Energy Technology Data Exchange (ETDEWEB)

    Raftery, M.D.

    1991-11-01

    Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping {sup 129}Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the {sup 131}Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen.

  5. Optical pumping and xenon NMR

    Energy Technology Data Exchange (ETDEWEB)

    Raftery, M.D.

    1991-11-01

    Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping [sup 129]Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the [sup 131]Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen.

  6. PROBING PLANT METABOLISM WITH NMR.

    OpenAIRE

    Ratcliffe, RG; Shachar-Hill, Y.

    2001-01-01

    Analytical methods for probing plant metabolism are taking on new significance in the era of functional genomics and metabolic engineering. Among the available methods, nuclear magnetic resonance (NMR) spectroscopy is a technique that can provide insights into the integration and regulation of plant metabolism through a combination of in vivo and in vitro measurements. Thus NMR can be used to identify, quantify, and localize metabolites, to define the intracellular environment, and to explore...

  7. Optical pumping and xenon NMR

    International Nuclear Information System (INIS)

    Nuclear Magnetic Resonance (NMR) spectroscopy of xenon has become an important tool for investigating a wide variety of materials, especially those with high surface area. The sensitivity of its chemical shift to environment, and its chemical inertness and adsorption properties make xenon a particularly useful NMR probe. This work discusses the application of optical pumping to enhance the sensitivity of xenon NMR experiments, thereby allowing them to be used in the study of systems with lower surface area. A novel method of optically-pumping 129Xe in low magnetic field below an NMR spectrometer and subsequent transfer of the gas to high magnetic field is described. NMR studies of the highly polarized gas adsorbed onto powdered samples with low to moderate surface areas are now possible. For instance, NMR studies of optically-pumped xenon adsorbed onto polyacrylic acid show that xenon has a large interaction with the surface. By modeling the low temperature data in terms of a sticking probability and the gas phase xenon-xenon interaction, the diffusion coefficient for xenon at the surface of the polymer is determined. The sensitivity enhancement afforded by optical pumping also allows the NMR observation of xenon thin films frozen onto the inner surfaces of different sample cells. The geometry of the thin films results in interesting line shapes that are due to the bulk magnetic susceptibility of xenon. Experiments are also described that combine optical pumping with optical detection for high sensitivity in low magnetic field to observe the quadrupoler evolution of 131 Xe spins at the surface of the pumping cells. In cells with macroscopic asymmetry, a residual quadrupolar interaction causes a splitting in the 131Xe NMR frequencies in bare Pyrex glass cells and cells with added hydrogen

  8. NMR characterization of thin films

    Science.gov (United States)

    Gerald II, Rex E.; Klingler, Robert J.; Rathke, Jerome W.; Diaz, Rocio; Vukovic, Lela

    2010-06-15

    A method, apparatus, and system for characterizing thin film materials. The method, apparatus, and system includes a container for receiving a starting material, applying a gravitational force, a magnetic force, and an electric force or combinations thereof to at least the starting material, forming a thin film material, sensing an NMR signal from the thin film material and analyzing the NMR signal to characterize the thin film of material.

  9. Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

    Energy Technology Data Exchange (ETDEWEB)

    Matwiyoff, N.A.

    1983-01-01

    The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs.

  10. jsNMR: an embedded platform-independent NMR spectrum viewer.

    Science.gov (United States)

    Vosegaard, Thomas

    2015-04-01

    jsNMR is a lightweight NMR spectrum viewer written in JavaScript/HyperText Markup Language (HTML), which provides a cross-platform spectrum visualizer that runs on all computer architectures including mobile devices. Experimental (and simulated) datasets are easily opened in jsNMR by (i) drag and drop on a jsNMR browser window, (ii) by preparing a jsNMR file from the jsNMR web site, or (iii) by mailing the raw data to the jsNMR web portal. jsNMR embeds the original data in the HTML file, so a jsNMR file is a self-transforming dataset that may be exported to various formats, e.g. comma-separated values. The main applications of jsNMR are to provide easy access to NMR data without the need for dedicated software installed and to provide the possibility to visualize NMR spectra on web sites. PMID:25641013

  11. Medical applications of NMR imaging and NMR spectroscopy with stable isotopes. Summary

    International Nuclear Information System (INIS)

    The current status of NMR imaging and NMR spectroscopy are summarized. For the most part examples from the March 1983 Puerto Rico symposium are used to illustrate the utility of NMR in medicine. 18 refs., 5 figs

  12. AUREMOL: Automatic protein structure determination from NMR data

    Energy Technology Data Exchange (ETDEWEB)

    Donaubauer, Harald; Harsch, Tobias; Malloni, Willhelm; Sanctis, Silvia de; Kieninger, Baerbel; Danilova, Nina; Brunner, Konrad; Gronwald, Wolfram; Trenner, Jochen; Kalbitzer, Hans Robert [University of Regensburg (Germany); Neidig, Klaus-Peter [Bruker BioSpin (Germany)

    2010-07-01

    Several approaches to the problem of automated protein structure determination from NMR data exist. The concept for automation is a molecule centred approach where all of the available a priori information is used to eliminate as many free parameters as possible and reduce the amount of information and experimental data. Using a starting structure and as much additional information as possible, like predicted chemical shifts and backbone torsion angles, the assignment and the structure itself are refined in an iterative process. Therefore we are developing AUREMOL, which goal is the reliable and automatic structure determination of biological macro molecules such as proteins from NMR data. In AUREMOL included modules are RELAX, which uses complete relaxation formalism to calculate a simulated NOESY NMR spectrum, SIBASA (simulated based sequential assignment), which bases on simulated annealing to determine the chemical shifts of these signals, KNOWNOE, REFINE, which calculates intermolecular distances from a NOESY spectrum and the structure evaluation RFAC.

  13. Ligand screening by saturation-transfer difference (STD) NMR spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan, V V

    2005-04-26

    NMR based methods to screen for high-affinity ligands have become an indispensable tool for designing rationalized drugs, as these offer a combination of good experimental design of the screening process and data interpretation methods, which together provide unprecedented information on the complex nature of protein-ligand interactions. These methods rely on measuring direct changes in the spectral parameters, that are often simpler than the complex experimental procedures used to study structure and dynamics of proteins. The goal of this review article is to provide the basic details of NMR based ligand-screening methods, with particular focus on the saturation transfer difference (STD) experiment. In addition, we provide an overview of other NMR experimental methods and a practical guide on how to go about designing and implementing them.

  14. AUREMOL: Automatic protein structure determination from NMR data

    International Nuclear Information System (INIS)

    Several approaches to the problem of automated protein structure determination from NMR data exist. The concept for automation is a molecule centred approach where all of the available a priori information is used to eliminate as many free parameters as possible and reduce the amount of information and experimental data. Using a starting structure and as much additional information as possible, like predicted chemical shifts and backbone torsion angles, the assignment and the structure itself are refined in an iterative process. Therefore we are developing AUREMOL, which goal is the reliable and automatic structure determination of biological macro molecules such as proteins from NMR data. In AUREMOL included modules are RELAX, which uses complete relaxation formalism to calculate a simulated NOESY NMR spectrum, SIBASA (simulated based sequential assignment), which bases on simulated annealing to determine the chemical shifts of these signals, KNOWNOE, REFINE, which calculates intermolecular distances from a NOESY spectrum and the structure evaluation RFAC.

  15. Variable-temperature NMR and conformational analysis of Oenothein B

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Suzana C.; Carvalho, Ariadne G.; Fortes, Gilmara A.C.; Ferri, Pedro H.; Oliveira, Anselmo E. de, E-mail: suzana.quimica.ufg@hotmail.com [Universidade Federal de Goias (UFGO), Goiania, GO (Brazil). Instituto de Quimica

    2014-02-15

    Oenothein B is a dimeric hydrolyzable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 deg C) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities. (author)

  16. Using solution state NMR spectroscopy to probe NMR invisible gelators.

    Science.gov (United States)

    Wallace, Matthew; Iggo, Jonathan A; Adams, Dave J

    2015-10-21

    Supramolecular hydrogels are formed via the self-assembly of gelator molecules upon application of a suitable trigger. The exact nature of this self-assembly process has been widely investigated as a practical understanding is vital for the informed design of these materials. Solution-state NMR spectroscopy is an excellent non-invasive tool to follow the self-assembly of supramolecular hydrogels. However, in most cases the self-assembled aggregates are silent by conventional (1)H NMR spectroscopy due to the low mobility of the constituent molecules, limiting NMR spectroscopy to following only the initial assembly step(s). Here, we present a new solution-state NMR spectroscopic method which allows the entire self-assembly process of a dipeptide gelator to be followed. This gelator forms transparent hydrogels by a multi-stage assembly process when the pH of an initially alkaline solution is lowered via the hydrolysis of glucono-?-lactone (GdL). Changes in the charge, hydrophobicity and relative arrangement of the supramolecular aggregates can be followed throughout the assembly process by measuring the residual quadrupolar couplings (RQCs) of various molecular probes (here, (14)NH4(+) and isopropanol-d8), along with the NMR relaxation rates of (23)Na(+). The initially-formed aggregates comprise negatively charged fibrils which gradually lose their charge and become increasingly hydrophobic as the pH falls, eventually resulting in a macroscopic contraction of the hydrogel. We also demonstrate that the in situ measurement of pH by NMR spectroscopy is both convenient and accurate, representing a useful tool for the characterisation of self-assembly processes by NMR. PMID:26313637

  17. Interpretations of NMR images

    International Nuclear Information System (INIS)

    Two color display schemes are generally considered in medical images: pseudo-color and color composite. Psuedo-color technique maps the intensity means of a single monochrome image into a three dimensional color space, the gray level is thus replaced by the assigned color. Such a psuedo-color assignment is somewhat arbitrary but may be advantageous if the monochrome image is composed of simple intensity patterns. A good example of psuedo-color application is in nuclear medicine: The change of gray levels can be simply determined and the isocounts from two regions with different surroundings can be readily recognized. However, the use of psuedo-color in CT or MR imaging is controversial because it does not give additional information and may exaggerate insignificant gray scale differences. The color composite technique maps three parametric image data into a three dimensional color space, and thus three monochrome images are merged to form a single color image. The color composite technique increases the number of ways information can be displayed and provides both quantitative and qualitative data about the object or event represented. This paper describes the application of color composite in NMR images

  18. NMR-aided differentiation of enantiomers: Signal enantioresolution.

    Science.gov (United States)

    Pérez-Trujillo, Míriam; Parella, Teodor; Kuhn, Lars T

    2015-05-30

    NMR-aided enantiodiscrimination using chiral auxiliaries (CAs) is a recognized method for differentiating enantiomers and for measuring enantiomeric ratios (er). Up to the present, the study, optimization, and comparison of such methods have been performed based on the enantiodifferentiation of NMR signals via analyzing non-equivalent chemical-shift values (???) of the diastereoisomeric species formed. However, a poor and non-reliable comparison of results is often obtained via the analysis of ??? exclusively. In here, the concept of enantioresolution of an individual NMR signal and its importance for NMR-aided enantiodifferentiation studies is introduced and discussed. In addition, the enantioresolution quotient, E, is proposed as the parameter to describe its quantification. Complementary to measuring ???, the experimental determination of E allows a more reliable interpretation of the results and opens up new possibilities for the study of enantiodifferentiation data derived from novel NMR experiments, setup improvements or new CAs. Finally, the different relationships between signal enantiodifferentiation, signal enantioresolution, and other main experimental issues of enantiodifferentiation experiments are addressed. PMID:25998459

  19. Bootstrap calibration and uncertainty estimation of downhole NMR hydraulic conductivity estimates in an unconsolidated aquifer.

    Science.gov (United States)

    Parsekian, A D; Dlubac, K; Grunewald, E; Butler, J J; Knight, R; Walsh, D O

    2015-01-01

    Characterization of hydraulic conductivity (K) in aquifers is critical for evaluation, management, and remediation of groundwater resources. While estimates of K have been traditionally obtained using hydraulic tests over discrete intervals in wells, geophysical measurements are emerging as an alternative way to estimate this parameter. Nuclear magnetic resonance (NMR) logging, a technology once largely applied to characterization of deep consolidated rock petroleum reservoirs, is beginning to see use in near-surface unconsolidated aquifers. Using a well-known rock physics relationship-the Schlumberger Doll Research (SDR) equation--K and porosity can be estimated from NMR water content and relaxation time. Calibration of SDR parameters is necessary for this transformation because NMR relaxation properties are, in part, a function of magnetic mineralization and pore space geometry, which are locally variable quantities. Here, we present a statistically based method for calibrating SDR parameters that establishes a range for the estimated parameters and simultaneously estimates the uncertainty of the resulting K values. We used co-located logging NMR and direct K measurements in an unconsolidated fluvial aquifer in Lawrence, Kansas, USA to demonstrate that K can be estimated using logging NMR to a similar level of uncertainty as with traditional direct hydraulic measurements in unconsolidated sediments under field conditions. Results of this study provide a benchmark for future calibrations of NMR to obtain K in unconsolidated sediments and suggest a method for evaluating uncertainty in both K and SDR parameter values. PMID:24520904

  20. NMR relaxation times of trabecular bone-reproducibility, relationships to tissue structure and effects of sample freezing

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance (NMR) spectroscopy provides a potential tool for non-invasive evaluation of the trabecular bone structure. The objective of this study was to determine the reproducibility of the NMR relaxation parameters (T2, Carr-Purcel-T2, T1?) for fat and water and relate those to the structural parameters obtained by micro-computed tomography (?CT). Especially, we aimed to evaluate the effect of freezing on the relaxation parameters. For storing bone samples, freezing is the standard procedure during which the biochemical and cellular organization of the bone marrow may be affected. Bovine trabecular bone samples were stored at -20 0C for 7 days and measured by NMR spectroscopy before and after freezing. The reproducibility of NMR relaxation parameters, as expressed by the coefficient of variation, ranged from 3.1% to 27.9%. In fresh samples, some correlations between NMR and structural parameters (Tb.N, Tb.Sp) were significant (e.g. the relaxation rate for T2 of fat versus Tb.Sp: r = -0.716, p < 0.01). Freezing did not significantly change the NMR relaxation times but the correlations between relaxation parameters and the ?CT structural parameters were not statistically significant after freezing, suggesting some nonsystematic alterations of the marrow structure. Therefore, the use of frozen bone samples for NMR relaxation studies may provide inferior information about the trabecular bone structure.

  1. Pulsed zero field NMR of solids and liquid crystals

    International Nuclear Information System (INIS)

    This work describes the development and applications to solids and liquid crystals of zero field nuclear magnetic resonance (NMR) experiments with pulsed dc magnetic fields. Zero field NMR experiments are one approach for obtaining high resolution spectra of amorphous and polycrystalline materials which normally (in high field) display broad featureless spectra. The behavior of the spin system can be coherently manipulated and probed in zero field with dc magnetic field pulses which are employed in a similar manner to radiofrequency pulses in high field NMR experiments. Nematic phases of liquid crystalline systems are studied in order to observe the effects of the removal of an applied magnetic field on sample alignment and molecular order parameters. In nematic phases with positive and negative magnetic susceptibility anisotropies, a comparison between the forms of the spin interactions in high and low fields is made. High resolution zero field NMR spectra of unaligned smectic samples are also obtained and reflect the symmetry of the liquid crystalline environment. These experiments are a sensitive measure of the motionally induced asymmetry in biaxial phases. Homonuclear and heteronuclear solute spin systems are compared in the nematic and smectic phases. Nonaxially symmetric dipolar couplings are reported for several systems. The effects of residual fields in the presence of a non-zero asymmetry parameter are discussed theoretically and presented experimentally. Computer programs for simulations of these and other experimental results are also reported. 179 refs., 75 figs

  2. Pulsed zero field NMR of solids and liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Thayer, A.M.

    1987-02-01

    This work describes the development and applications to solids and liquid crystals of zero field nuclear magnetic resonance (NMR) experiments with pulsed dc magnetic fields. Zero field NMR experiments are one approach for obtaining high resolution spectra of amorphous and polycrystalline materials which normally (in high field) display broad featureless spectra. The behavior of the spin system can be coherently manipulated and probed in zero field with dc magnetic field pulses which are employed in a similar manner to radiofrequency pulses in high field NMR experiments. Nematic phases of liquid crystalline systems are studied in order to observe the effects of the removal of an applied magnetic field on sample alignment and molecular order parameters. In nematic phases with positive and negative magnetic susceptibility anisotropies, a comparison between the forms of the spin interactions in high and low fields is made. High resolution zero field NMR spectra of unaligned smectic samples are also obtained and reflect the symmetry of the liquid crystalline environment. These experiments are a sensitive measure of the motionally induced asymmetry in biaxial phases. Homonuclear and heteronuclear solute spin systems are compared in the nematic and smectic phases. Nonaxially symmetric dipolar couplings are reported for several systems. The effects of residual fields in the presence of a non-zero asymmetry parameter are discussed theoretically and presented experimentally. Computer programs for simulations of these and other experimental results are also reported. 179 refs., 75 figs.

  3. NMR studies of actinide dioxides

    International Nuclear Information System (INIS)

    17O NMR measurements have been performed on a series of the actinide dioxides, UO2, NpO2 and PuO2. Although the 17O NMR spectra in these materials are similar at higher temperatures, the low-temperature spectra present are significantly different. In UO2 we have observed a wide spectrum, forming a rectangular shape below TN=30 K. In NpO2, on the other hand, the spectra broaden rather gradually and exhibit a two-peak structure below T0=26 K. In PuO2, neither spectrum broadening nor splitting has been observed. We show that these NMR spectra clearly indicate the different nature of the low-temperature magnetic ground states in these actinide compounds

  4. NMR investigation of coal extracts

    International Nuclear Information System (INIS)

    Proton NMR spectroscopy was used for the evaluation of 10% coal extract solutions in deuterated pyridine. Four types of Czechoslovak coal were analyzed. Agreement was found between the aromaticity of coal extracts calculated from 1H NMR data using Brown's method and Ladner's and Williams' method and the characterization of an average molecule of the coal extract by the number of non-bridge carbon atoms of aromatic rings, by the overall number of aromatic ring carbon atoms and the number of aromatic rings, determined by the Williams and Ferris methods. The methods for calculating carbon distribution from 1H NMR data, however, contain some constants theoretically estimated or experimentally found using the method which still remain to be verified. (M.K.)

  5. NMR Analysis of 2-(2?, 3?-dihydro-1?H-inden-1?-yl-1H-indene

    Directory of Open Access Journals (Sweden)

    PETER SPITELLER

    2001-12-01

    Full Text Available 1H, 13C and two dimensional NMR analyses were applied to determine the NMR parameters of 2-(2?,3?-dihydro-1?H-inden-1?-yl-1H-indene. The chemical shifts of all the H- and C-atoms, as well as the appropriate coupling constants were determined and the complete NMR resonance assignments of the molecule are given. The predicted patterns of the four different H atoms of the two methylene groups of the indane structural element coincided completely with the complex patterns in the NMR spectra.

  6. NMR Analysis of 2-(2?, 3?-dihydro-1?H-inden-1?-yl)-1H-indene

    OpenAIRE

    PETER SPITELLER; JOVAN JOVANOVIC; MICHAEL SPITELLER

    2001-01-01

    1H, 13C and two dimensional NMR analyses were applied to determine the NMR parameters of 2-(2?,3?-dihydro-1?H-inden-1?-yl)-1H-indene. The chemical shifts of all the H- and C-atoms, as well as the appropriate coupling constants were determined and the complete NMR resonance assignments of the molecule are given. The predicted patterns of the four different H atoms of the two methylene groups of the indane structural element coincided completely with the complex patterns in the NMR spectra.

  7. Recent advances in NMR imaging

    International Nuclear Information System (INIS)

    Proton NMR signals may be obtained from the human body in such a way as to produce two-dimensional images of anatomical slices. The NMR signal is mapped in the selected slice by application of field gradients which provide spatial encoding. Over the past twelve years the method has been developed to provide excellent NMR image which are useful in clinical practice. Its introduction into major hospitals is proceeding rapidly with a dozen commercial companies supplying the market, and over two hundred whole-body systems currently installed worldwide. As a method of medical imaging NMR has the advantages that it uses no ionizing radiation, that it gives sections in transverse, coronal and sagittal planes with equal ease, and that good tissue and pathological contrast are provided through relaxation time differences, using T/sub 1/-weighted and T/sub 2/-weighted images. Paramagnetic agents are being used to improve contrast of lesions in images. Special receiver coils and surface coils have been developed for improved imaging of selected parts of the body. Efficient use of time is achieved by the multi-echo/multi-slice procedure enabling images to be obtained in an average of a few seconds. Using special techniques real-time imaging is possible. Magnetic field strengths in use range from 0.02 to 2 Tesla. In vivo NMR spectroscopy using H/sup 1/, C/sup 13/ and P/sup 31/ provides an additional source of clinical information. Current trends suggest that before very long whole-body NMR systems will be found in all major hospitals

  8. Push-through Direction Injectin NMR Automation

    Science.gov (United States)

    Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the two major spectroscopic techniques successfully used in metabolomics studies. The non-invasive, quantitative and reproducible characteristics make NMR spectroscopy an excellent technique for detection of endogeno...

  9. Two-dimensional NMR spectrometry

    International Nuclear Information System (INIS)

    This article is the second in a two-part series. In part one (ANALYTICAL CHEMISTRY, May 15) the authors discussed one-dimensional nuclear magnetic resonance (NMR) spectra and some relatively advanced nuclear spin gymnastics experiments that provide a capability for selective sensitivity enhancements. In this article and overview and some applications of two-dimensional NMR experiments are presented. These powerful experiments are important complements to the one-dimensional experiments. As in the more sophisticated one-dimensional experiments, the two-dimensional experiments involve three distinct time periods: a preparation period, t0; an evolution period, t1; and a detection period, t2

  10. High resolution NMR in metals

    International Nuclear Information System (INIS)

    With the advent of multiple pulse NMR a number of high resolution NMR experiments in solids have been performed. We report here on performing such experiments in metals where information of different kind can be obtained: 1) Anisotropy of the Knight shift in non-cubic solids; 2) Distribution of Knight shifts due to crystal defects; 3) Bulk Knight shift anisotropy dependent on the shape and susceptibility of the sample. Examples of the different contributions are exemplified in the case of Be9 and Al27 powder samples. (author)

  11. Solution NMR of large molecules and assemblies†

    OpenAIRE

    Mark P. Foster; McElroy, Craig A.; Amero, Carlos D

    2007-01-01

    Solution NMR spectroscopy represents a powerful tool for examining the structure and function of biological macromolecules. The advent of multidimensional (2D–4D) NMR, together with the widespread use of uniform isotopic labeling of proteins and RNA with the NMR-active isotopes, 15N and 13C, opened the door to detailed analyses of macromolecular structure, dynamics and interactions of smaller macromolecules (< ~25 kDa). Over the past 10 years, advances in NMR and isotope labeling methods have...

  12. An AMBER/DYANA/MOLMOL Phosphorylated Amino Acid Library Set and Incorporation into NMR Structure Calculations

    International Nuclear Information System (INIS)

    Protein structure determination using Nuclear Magnetic Resonance (NMR) requires the use of molecular dynamics programs that incorporate both NMR experimental and implicit atomic data. Atomic parameters for each amino acid type are encoded in libraries used by structure calculation programs such as DYANA and AMBER. However, only a few non-standard amino acid library sets are included in these programs or the molecular visualization program MOLMOL. Our laboratory is calculating the phosphorylated and non-phosphorylated states of peptides and proteins using NMR methods. To calculate chemically correct structures, we have extended the available molecular libraries for these programs to include the modified amino acids phosphoserine, phosphothreonine, and phosphotyrosine

  13. The physics of NMR tomography

    International Nuclear Information System (INIS)

    The nuclear magnetic resonance properties of the nuclei of atoms is a convenient means for elucidating the morphology and pathophysiology of the human body. The fundamental principles of Larmor precession are discussed from the classical as well as from the quantum mechanical point of view. In this paper, principles of NMR medical imaging and its clinical applications are discussed. (orig.)

  14. Concretes damaging: the NMR lights

    International Nuclear Information System (INIS)

    The damaging of cement-based materials (concrete, mortars, etc..) is a major concern for applications like road salting or wastes confinement. The NMR study of the calcium hydrate silicates (CHS) of concretes allows to determine the causes of their damaging: de-cohesion of CHS chains, hydration of alkaline ions. Short note. (J.S.)

  15. NMR: nuclear magnetic resonance imaging

    International Nuclear Information System (INIS)

    NMR has become an indispensable technique in medical imaging. Thanks to its innocuity, many informations are revealed by this technique in particular in the study of the cardiovascular system, of the pelvis, liver, breast of children and pregnant women. Thanks to its permanent improvements, NMR allows today a morphological but also a functional analysis of new domains, like the cerebral functions, the spectroscopy, the study of cerebral-spinal liquid fluxes, the diffusion and perfusion in tissues. The aim of this book is double: first to give to the reader the indispensable physical, technical and semeiological bases for the understanding of NMR, and to make a status of the most recent advances of this examination technique. This 4. edition has been fully updated in order to integrate the most recent technical advances, in particular in the head and osteo-articular domains. After an historical and technical recall, the different domains of application are presented according to a didactical scheme: description of techniques and preparation of examinations, presentation of normal results and of main pathologies. The interventional and functional NMR are the object of a more specific development. The main protocols of exploration with respect to body part and to the pathology are developed at the end of the book. (J.S.)

  16. Wavelet Denoising of NMR Signal.

    Czech Academy of Sciences Publication Activity Database

    Kubásek, R.; Geschneidtová, E.; Bartušek, Karel

    Plze? : University of West Bohemia in Pilsen, 2004 - (Pinker, J.), s. 127-130 ISBN 80-7043-274-8. [Applied Electronics 2004. Pilsen (CZ), 08.09.2004-09.09.2004] R&D Projects: GA AV ?R IAA2065201 Keywords : wavelet filtering * NMR * subband thresholding Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering

  17. NMR in ferro- and antiferromagnets in conditions of magnon ''bottleneck''. Derivation of equations of motion

    International Nuclear Information System (INIS)

    The equations are derived describing the NMR under magnon ''battleneck'' conditions for an arbitrary relationship between the NMR line width and the width magnon line. The expression is obtained for the ''bottleneck'' parameter. The calculation is made for uniaxial ferromagnetics (both one-domain and multidomain) and antiferromagnetics of the ''light plane'' type. The equations obtained are compared with the corresponding equations of the phonon ''bottleneck'' theory

  18. Ensemble Calculation for Intrinsically Disordered Proteins Using NMR Parameters.

    Science.gov (United States)

    Kragelj, Jaka; Blackledge, Martin; Jensen, Malene Ringkjøbing

    2015-01-01

    Intrinsically disordered proteins (IDPs) perform their function despite their lack of well-defined tertiary structure. Residual structure has been observed in IDPs, commonly described as transient/dynamic or expressed in terms of fractional populations. In order to understand how the protein primary sequence dictates the dynamic and structural properties of IDPs and in general to understand how IDPs function, atomic-level descriptions are needed. Nuclear magnetic resonance spectroscopy provides information about local and long-range structure in IDPs at amino acid specific resolution and can be used in combination with ensemble descriptions to represent the dynamic nature of IDPs. In this chapter we describe sample-and-select approaches for ensemble modelling of local structural propensities in IDPs with specific emphasis on validation of these ensembles. PMID:26387101

  19. Polymers under mechanical stress- an NMR investigation

    International Nuclear Information System (INIS)

    Low-field NMR using permanent magnets in Halbach arrangements permit NMR investigation without the limits present in high-field NMR. The lower field in conjunction with confined stray field permit the application of NMR, in particular relaxation NMR in a stretching apparatus and a rheometer. Crystalline and amorphous fraction of semi-crystalline polymers are distinguished by their transverse relaxation times. Upon mechanical load the relaxation times of the amorphous fraction changes as seen in in-situ measurements on polypropylene rods. During the formation of a neck the crystalline fraction becomes more prominent.

  20. Thermal fluctuations and NMR spectra of incommensurate insulators

    Science.gov (United States)

    Dolinšek, J.; Fajdiga-Bulat, A. M.; Apih, T.; Blinc, R.; Ailion, D. C.

    1994-10-01

    The effects of thermal order-parameter fluctuations on the NMR line shape of incommensurate systems are evaluated within the mean-field Landau theory and the results are compared with the 87Rb and 39K 1/2-->-1/2 NMR spectra of Rb2ZnCl4 and K2SeO4 just below the paraelectric-incommensurate transitions. We show that thermal fluctuations do not only reduce the effective incommensurate splitting as compared to the static case but also change the shape of the spectrum. In particular they remove the ?-function-like form of the two edge singularities in analogy to the Debye-Waller factor in x-ray scattering. Two-dimensional NMR separation techniques allow for a separate observation of static and dynamic incommensurate line shapes close to the paraelectric-incommensurate transition temperature TI. The static inhomogeneously broadened NMR line shape results from the static distribution of quadrupole-perturbed Zeeman frequencies, reflecting the frozen-out incommensurate modulation wave. The dynamic line shape reflects the time-dependent part of the electric quadrupole interaction resulting from phason and amplitudon thermal fluctuations of the modulation wave. Close to TI these fluctuations become so low in frequency that they influence the line shape. A precise determination of TI can be obtained from the maximum in the width of the dynamic line shape.

  1. Multinuclear NMR studies of gaseous and liquid sevoflurane

    Science.gov (United States)

    Maci?ga, E.; Makulski, W.; Jackowski, K.; Blicharska, B.

    2006-03-01

    For the first time, a small amount of sevoflurane ((CF 3) 2CHOCH 2F) in carbon dioxide and xenon as the gaseous solvents has been studied using 19F and 1H NMR spectra. Density-dependent 19F and 1H nuclear magnetic shielding was observed when the pressure of each solvent was increased. After extrapolation of the results to the zero-density limit it was possible to determine the appropriate shielding constants free from intermolecular interactions, ?0(F) and ?0(H). Similar procedure has also been applied for the investigation of fluorine-proton spin-spin couplings and the 2J 0(FH) and 3J 0(FH) constants of an isolated (CF 3) 2CHOCH 2F molecule were also obtained. Additionally, high-resolution 1H, 13C, 17O and 19F NMR spectra of pure liquid sevoflurane were also recorded and all the 1H- 13C, 1H- 19F and 19F- 13C spin-spin coupling constants and NMR chemical shifts were measured. It is shown that the experimental NMR parameters are suitable for comparison with the results of recent quantum-chemical calculations.

  2. Xenon NMR of phase biaxiality in liquid crystals.

    Science.gov (United States)

    Jokisaari, Jukka; Zhu, Jianfeng

    2014-10-01

    Biaxial thermotropic nematic liquid crystals would be of great importance in liquid crystal display technology. Less than a decade ago, such liquid crystals were suggested. The biaxiality of the phases was confirmed using (2)H NMR spectroscopy of deuterated probe molecules. The spectra were collected from a sample rotating around an axis perpendicular to the external magnetic field, resulting in a two-dimensional powder pattern. We have proposed an alternate technique that is based on the second order quadrupole shift detectable in (131)Xe NMR spectra of dissolved xenon. The method has many advantages, such as the NMR spectra are taken from a static sample and the (131)Xe quadrupole coupling tensor is extremely sensitive to the symmetry of the phase. In the present study, we report results obtained on a 600-MHz NMR spectrometer. Together with the data of our earlier study, they confirm that the asymmetry parameter of the (131)Xe quadrupole coupling tensor in the nematic phase of a ferroelectric liquid crystal is 0.85 and in the smectic A phase ca 0.62, indicating significant phase biaxiality. PMID:24771455

  3. In vivo localized 1H NMR spectroscopy: an experimental characterization of the PRESS technique

    International Nuclear Information System (INIS)

    The aim of this study was the experimental characterization of the PRESS technique for image-guided in vivo 1H NMR spectroscopy, as implemented on a commercially available 1.5 T NMR whole-body system. Three characterization parameters were defined and evaluated in test object measurements: selection efficiency, suppression efficiency and contamination. Characterization parameters were evaluated in different experimental conditions. The profile of signal intensity across the volume of interest (VOI) was investigated. Results show that characterization parameters are slightly affected by echo time, while they are not affected by changes in repetition time. (author)

  4. Ordering and intramolecular mobility in the nematic phase of PAA investigated by means of NMR lineshape analysis and computer simulations of the lineshape

    OpenAIRE

    Limmer, St.; Schmiedel, H.; Hillner, B.; Lösche, A.; Grande, S

    1980-01-01

    We have recorded the 1H- and 2H-NMR spectra of PAA, PAA-d6, and PAA-d8. The order parameter S = Szz = 1/2. has been determined from the different types of NMR experiments and shown to be quite sufficient for the interpretation of both proton and deuterium NMR data since the values of the tentatively calculated second order parameter Sxx- Syy (from 2H- resonance of PAA-d8) are very small. From a comparison of the proton NMR spectra of PAA-d6 and PAA and theoretical spectra com...

  5. Efficient design of multituned transmission line NMR probes: the electrical engineering approach.

    Science.gov (United States)

    Frydel, J A; Krzystyniak, M; Pienkowski, D; Pietrzak, M; de Sousa Amadeu, N; Ratajczyk, T; Idzik, K; Gutmann, T; Tietze, D; Voigt, S; Fenn, A; Limbach, H H; Buntkowsky, G

    2011-01-01

    Transmission line-based multi-channel solid state NMR probes have many advantages regarding the cost of construction, number of RF-channels, and achievable RF-power levels. Nevertheless, these probes are only rarely employed in solid state-NMR-labs, mainly owing to the difficult experimental determination of the necessary RF-parameters. Here, the efficient design of multi-channel solid state MAS-NMR probes employing transmission line theory and modern techniques of electrical engineering is presented. As technical realization a five-channel ((1)H, (31)P, (13)C, (2)H and (15)N) probe for operation at 7 Tesla is described. This very cost efficient design goal is a multi port single coil transmission line probe based on the design developed by Schaefer and McKay. The electrical performance of the probe is determined by measuring of Scattering matrix parameters (S-parameters) in particular input/output ports. These parameters are compared to the calculated parameters of the design employing the S-matrix formalism. It is shown that the S-matrix formalism provides an excellent tool for examination of transmission line probes and thus the tool for a rational design of these probes. On the other hand, the resulting design provides excellent electrical performance. From a point of view of Nuclear Magnetic Resonance (NMR), calibration spectra of particular ports (channels) are of great importance. The estimation of the ?/2 pulses length for all five NMR channels is presented. PMID:21316931

  6. NMR study of vanadium hydrides

    International Nuclear Information System (INIS)

    The nuclear magnetic resonance (NMR) method was used to study the position and the diffusion mobility of hydrogen in ? and ? vanadium hydrides in the temperature range of inception of hydrogen brittleness of metallic vanadium (130-450 K). An NMR analysis of 15V at various temperatures in ? and ?-hydrides has shown that the ?-hydride suffers a phase transformation in 190-230 K temperature range; the phase composition of the VHsub(0.84); VHsub(1.21); VHsub(1.75) hydrides was investigated. The variation of the width of the line as a function of the temperature is due only to the temperature-dependent dipole-dipole contribution. The activation energies of the self-diffusion of hydrogen in ?'-hydride and in ?-hydride were calculated. It was established that hydrogen occupies mainly tetrahedral positions in the ?'-vanadium hydride

  7. 1H HR-MAS NMR and S180 cells: metabolite assignment and evaluation of pulse sequence

    Scientific Electronic Library Online (English)

    Aline L. de, Oliveira; Bruno César B., Martinelli; Luciano M., Lião; Flávia C., Pereira; Elisangela P., Silveira-Lacerda; Glaucia B., Alcantara.

    2014-06-01

    Full Text Available Ressonância magnética nuclear de ¹H de alta resolução com giro no ângulo mágico (HR-MAS NMR) é uma técnica empregada na avaliação de células e tecidos intactos. Entretanto, parâmetros bem estabelecidos de NMR são cruciais para a obtenção de resultados confiáveis. A fim de discutir as principais etap [...] as envolvidas na otimização das análises de HR-MAS NMR, este artigo avaliou diferentes sequências de pulsos e parâmetros de NMR usando células de sarcoma 180 (S180). O completo assinalamento dos metabólitos de S180 é também apresentado para auxiliar estudos futuros. Abstract in english High resolution magic angle spinning ¹H nuclear magnetic resonance spectroscopy (HR-MAS NMR) is a useful technique for evaluation of intact cells and tissues. However, optimal NMR parameters are crucial in obtaining reliable results. To identify the key steps for the optimization of HR-MAS NMR param [...] eters, we assessed different pulse sequences and NMR parameters using sarcoma 180 (S180) cells. A complete assignment of the metabolites of S180 is given to assist future studies.

  8. Advanced NMR technology for bioscience and biotechnology

    Energy Technology Data Exchange (ETDEWEB)

    Hammel, P.C.; Hernandez, G.; Trewhella, J.; Unkefer, C.J. [Los Alamos National Lab., NM (US); Boumenthal, D.K. [Univ. of Utah, Salt Lake City, UT (US); Kennedy, M.A. [Pacific Northwest National Lab., Richland, WA (US); Moore, G.J. [Wayne State Univ., Detroit, MI (US)

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). NMR plays critical roles in bioscience and biotechnology in both imaging and structure determination. NMR is limited, however, by the inherent low sensitivity of the NMR experiment and the demands for spectral resolution required to study biomolecules. The authors addressed both of these issues by working on the development of NMR force microscopy for molecular imaging, and high field NMR with isotope labeling to overcome limitations in the size of biomolecules that can be studied using NMR. A novel rf coil design for NMR force microscopy was developed that increases the limits of sensitivity in magnetic resonance detection for imaging, and the authors demonstrated sub-surface spatial imaging capabilities. The authors also made advances in the miniaturization of two critical NMR force microscope components. They completed high field NMR and isotope labeling studies of a muscle protein complex which is responsible for regulating muscle contraction and is too large for study using conventional NMR approaches.

  9. NMR-based milk metabolomics

    DEFF Research Database (Denmark)

    Sundekilde, Ulrik; Larsen, Lotte Bach

    2013-01-01

    Milk is a key component in infant nutrition worldwide and, in the Western parts of the world, also in adult nutrition. Milk of bovine origin is both consumed fresh and processed into a variety of dairy products including cheese, fermented milk products, and infant formula. The nutritional quality and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking the milk metabolite profiling with nutritional aspects, and applications which aim to link the milk metabolite profile to various technological qualities of milk. The metabolite profiling studies encompass the identification of novel metabolites, which potentially can be used as biomarkers or as bioactive compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining a better understanding of how milk composition is linked to nutritional or quality traits.

  10. NMR-Based Milk Metabolomics

    Directory of Open Access Journals (Sweden)

    Hanne C. Bertram

    2013-04-01

    Full Text Available Milk is a key component in infant nutrition worldwide and, in the Western parts of the world, also in adult nutrition. Milk of bovine origin is both consumed fresh and processed into a variety of dairy products including cheese, fermented milk products, and infant formula. The nutritional quality and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR-based metabolomics trends in milk research, including applications linking the milk metabolite profiling with nutritional aspects, and applications which aim to link the milk metabolite profile to various technological qualities of milk. The metabolite profiling studies encompass the identification of novel metabolites, which potentially can be used as biomarkers or as bioactive compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining a better understanding of how milk composition is linked to nutritional or quality traits.

  11. NMR-Based Milk Metabolomics.

    Science.gov (United States)

    Sundekilde, Ulrik K; Larsen, Lotte B; Bertram, Hanne C

    2013-01-01

    Milk is a key component in infant nutrition worldwide and, in the Western parts of the world, also in adult nutrition. Milk of bovine origin is both consumed fresh and processed into a variety of dairy products including cheese, fermented milk products, and infant formula. The nutritional quality and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking the milk metabolite profiling with nutritional aspects, and applications which aim to link the milk metabolite profile to various technological qualities of milk. The metabolite profiling studies encompass the identification of novel metabolites, which potentially can be used as biomarkers or as bioactive compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining a better understanding of how milk composition is linked to nutritional or quality traits. PMID:24957988

  12. Experiments in NMR Force Microscopy

    Science.gov (United States)

    Manzanera, Isaac; Cardenas, Rosa; Paster, Jeremy; Turbyfill, Amanda; Markert, John

    2012-02-01

    We report details of the construction and use of three nuclear magnetic resonance force microscopy (NMRFM) probes, as well as the development of control systems for three-dimensional nanoscale imaging and spectroscopy. Our variable temperature probe performed position-dependent ^1H NMR force measurements on a 25x15x7 ?m^3 single crystal of ammonium sulfate (NH4)2SO4 at room temperature in a sample-on-oscillator geometry. Force signals were detected with a signal-to-noise ratio of 6, and 12 ?m resolution, in a one-dimensional scan. Measurements of NMR relaxation times T2^*=1.5±0.2 ?s, T2= 44±2 ?s, and T1=5.6±0.7 s were obtained. We describe the upgrade of our ^3He NMRFM probe for measurements towards the base temperature of 0.3K for investigation of nanoscale structures and metal oxide interfaces using the iOSCAR technique and perpendicular-cantilever geometry. Force-detected ^11B NMR signals in a 30 ?m crystal of superconductor MgB2 have also been achieved using this probe. Efforts in the development of our NMRFM probe for the study of biological samples in liquid media are reported. Magnetic field effects on micromagnet films on cantilevers are being studied for the characterization of the mechanical sensors to be used in these liquid experiments.

  13. High resolution NMR in solids

    International Nuclear Information System (INIS)

    The NMR spectra of solids, typically three orders of magnitude broader than those of fluids, arise from a variety of nuclear interactions of a mainly static and anisotropic character. These include direct magnetic dipolar interactions, indirect electron-coupled interactions, chemical and Knight shift interactions, and electric quadrupolar interactions. In isotropic mobile fluids the rapid random motion of the nuclei effectively removes the anisotropic interactions leaving a spectrum generated by the isotropic shifts and isotropic electron-coupled interactions, often exhibiting a wealth of fine structure rich in structural information. In recent years, considerable effort has been directed to techniques for the artificial removal of anisotropic sources of broadening in solids in order to obtain high-resolution NMR spectra for solids also. The methods all involve imposing a time-dependence on the anisotropic nuclear interactions. The following approaches to high resolution NMR in solids are discussed: (1) Random motion method, (2) Specimen rotation method, (3) Magnetic field rotation method, (4) Rotating frame method, (5) Multiple pulse methods, (6) High magnetic field method, (7) Double resonance rare spin methods. The paper discusses the various techniques and compares the situation in which they are effective, giving examples. A fuller account is given of the specimen rotation method. (author)

  14. Hyperpolarized (131)Xe NMR spectroscopy.

    Science.gov (United States)

    Stupic, Karl F; Cleveland, Zackary I; Pavlovskaya, Galina E; Meersmann, Thomas

    2011-01-01

    Hyperpolarized (hp) (131)Xe with up to 2.2% spin polarization (i.e., 5000-fold signal enhancement at 9.4 T) was obtained after separation from the rubidium vapor of the spin-exchange optical pumping (SEOP) process. The SEOP was applied for several minutes in a stopped-flow mode, and the fast, quadrupolar-driven T(1) relaxation of this spin I = 3/2 noble gas isotope required a rapid subsequent rubidium removal and swift transfer into the high magnetic field region for NMR detection. Because of the xenon density dependent (131)Xe quadrupolar relaxation in the gas phase, the SEOP polarization build-up exhibits an even more pronounced dependence on xenon partial pressure than that observed in (129)Xe SEOP. (131)Xe is the only stable noble gas isotope with a positive gyromagnetic ratio and shows therefore a different relative phase between hp signal and thermal signal compared to all other noble gases. The gas phase (131)Xe NMR spectrum displays a surface and magnetic field dependent quadrupolar splitting that was found to have additional gas pressure and gas composition dependence. The splitting was reduced by the presence of water vapor that presumably influences xenon-surface interactions. The hp (131)Xe spectrum shows differential line broadening, suggesting the presence of strong adsorption sites. Beyond hp (131)Xe NMR spectroscopy studies, a general equation for the high temperature, thermal spin polarization, P, for spin I ? 1/2 nuclei is presented. PMID:21051249

  15. NMR of glycans: shedding new light on old problems.

    Science.gov (United States)

    Battistel, Marcos D; Azurmendi, Hugo F; Yu, Bingwu; Freedberg, Darón I

    2014-05-01

    The diversity in molecular arrangements and dynamics displayed by glycans renders traditional NMR strategies, employed for proteins and nucleic acids, insufficient. Because of the unique properties of glycans, structural studies often require the adoption of a different repertoire of tailor-made experiments and protocols. We present an account of recent developments in NMR techniques that will deepen our understanding of structure-function relations in glycans. We open with a survey and comparison of methods utilized to determine the structure of proteins, nucleic acids and carbohydrates. Next, we discuss the structural information obtained from traditional NMR techniques like chemical shifts, NOEs/ROEs, and coupling-constants, along with the limitations imposed by the unique intrinsic characteristics of glycan structure on these approaches: flexibility, range of conformers, signal overlap, and non-first-order scalar (strong) coupling. Novel experiments taking advantage of isotopic labeling are presented as an option for overcoming spectral overlap and raising sensitivity. Computational tools used to explore conformational averaging in conjunction with NMR parameters are described. In addition, recent developments in hydroxyl detection and hydrogen bond detection in protonated solvents, in contrast to traditional sample preparations in D2O for carbohydrates, further increase the tools available for both structure information and chemical shift assignments. We also include previously unpublished data in this context. Accurate determination of couplings in carbohydrates has been historically challenging due to the common presence of strong-couplings. We present new strategies proposed for dealing with their influence on NMR signals. We close with a discussion of residual dipolar couplings (RDCs) and the advantages of using (13)C isotope labeling that allows gathering one-bond (13)C-(13)C couplings with a recently improved constant-time COSY technique, in addition to the commonly measured (1)H-(13)C RDCs. PMID:24815364

  16. NMR metabolomics for assessment of exercise effects with mouse biofluids

    Energy Technology Data Exchange (ETDEWEB)

    Le Moyec, Laurence; Mille-Hamard, Laurence; Breuneval, Carole; Petot, Helene; Billat, Veronique L. [Universite Evry Val d' Essonne, UBIAE INSERM U902, Evry Cedex (France); Triba, Mohamed N. [Universite Paris 13, CSPBAT UMR 7244, Bobigny (France)

    2012-08-15

    Exercise modulates the metabolome in urine or blood as demonstrated previously for humans and animal models. Using nuclear magnetic resonance (NMR) metabolomics, the present study compares the metabolic consequences of an exhaustive exercise at peak velocity (Vp) and at critical velocity (Vc) on mice. Since small-volume samples (blood and urine) were collected, dilution was necessary to acquire NMR spectra. Consequently, specific processing methods were applied before statistical analysis. According to the type of exercise (control group, Vp group and Vc group), 26 male mice were divided into three groups. Mice were sacrificed 2 h after the end of exercise, and urine and blood samples were drawn from each mouse. Proton NMR spectra were acquired with urine and deproteinized blood. The NMR data were aligned with the icoshift method and normalised using the probabilistic quotient method. Finally, data were analysed with the orthogonal projection of latent-structure analysis. The spectra obtained with deproteinized blood can neither discriminate the control mice from exercised mice nor discriminate according to the duration of the exercise. With urine samples, a significant statistical model can be estimated when comparing the control mice to both groups, Vc and Vp. The best model is obtained according to the exercise duration with all mice. Taking into account the spectral regions having the highest correlations, the discriminant metabolites are allantoin, inosine and branched-chain amino acids. In conclusion, metabolomic profiles assessed with NMR are highly dependent on the exercise. These results show that urine samples are more informative than blood samples and that the duration of the exercise is a more important parameter to influence the metabolomic status than the exercise velocity. (orig.)

  17. Development and Characterization of NMR Measurements for Polymer Gel Dosimetry

    Science.gov (United States)

    Kwong, Zachary; Whitney, Heather

    2012-03-01

    Polymer gel dosimeters are systems of water, gelatin, and monomers which form polymers upon irradiation. The gelatin matrix retains dose distribution in 3D form, facilitating truly integrated measurements of complex dose plans for radiation therapy. Polymer gels have two proton pools coupled by exchange: free solvent protons and bound polymerized macromolecular protons. Measuring magnetization transfer (MT) and relaxation affords useful insights into particle rigidity and chemical exchange effects on relaxation in polymer gels. Polymer gel dose response has been previously quantified with several techniques, most often in terms of MRI parameters, usually at field strengths of 1.5 T and below. The research described here investigates the dose response of a revised MAGIC gel dosimeter via both high-field imaging and simpler nuclear magnetic resonance (NMR) spectroscopy. This includes both transverse and longitudinal relaxation rates (R2 and R1) and quantitative MT parameters. We investigated estimating polymer molecular weight for a given applied dose using the Rouse model and R2 data from the imaging study. Finally, we began development of NMR methods for studying dose response, requiring adaption of NMR experiments to accommodate for radiation damping.

  18. Improvements in Technique of NMR Imaging and NMR Diffusion Measurements in the Presence of Background Gradients.

    Science.gov (United States)

    Lian, Jianyu

    In this work, modification of the cosine current distribution rf coil, PCOS, has been introduced and tested. The coil produces a very homogeneous rf magnetic field, and it is inexpensive to build and easy to tune for multiple resonance frequency. The geometrical parameters of the coil are optimized to produce the most homogeneous rf field over a large volume. To avoid rf field distortion when the coil length is comparable to a quarter wavelength, a parallel PCOS coil is proposed and discussed. For testing rf coils and correcting B _1 in NMR experiments, a simple, rugged and accurate NMR rf field mapping technique has been developed. The method has been tested and used in 1D, 2D, 3D and in vivo rf mapping experiments. The method has been proven to be very useful in the design of rf coils. To preserve the linear relation between rf output applied on an rf coil and modulating input for an rf modulating -amplifying system of NMR imaging spectrometer, a quadrature feedback loop is employed in an rf modulator with two orthogonal rf channels to correct the amplitude and phase non-linearities caused by the rf components in the rf system. The modulator is very linear over a large range and it can generate an arbitrary rf shape. A diffusion imaging sequence has been developed for measuring and imaging diffusion in the presence of background gradients. Cross terms between the diffusion sensitizing gradients and background gradients or imaging gradients can complicate diffusion measurement and make the interpretation of NMR diffusion data ambiguous, but these have been eliminated in this method. Further, the background gradients has been measured and imaged. A dipole random distribution model has been established to study background magnetic fields Delta B and background magnetic gradients G_0 produced by small particles in a sample when it is in a B_0 field. From this model, the minimum distance that a spin can approach a particle can be determined by measuring and . From this model, the particle concentration in a sample can be determined by measuring the lineshape of a free induction decay (fid).

  19. Antiferro multipolar ordering and it's identification by NMR experiment

    International Nuclear Information System (INIS)

    The antiferro-ordering of multipolar moments often plays important roles in the low temperature phase transition of f-electron systems. The splitting of NMR spectra, which is analyzed in terms of the invariant hyperfine coupling between the nuclear spin and the multipolar moments of magnetic ions, gives important information about the multipolar ordering. Experimental and theoretical studies on CeB6 and NpO2 are presented as typical examples. The study on the low temperature phase of PrFe4P12, whose nature has been controversial, are reviewed. It was concluded that it has an antiferro order with the order-parameter characterized by the identity representation of the point group. The large anisotropy of NMR splitting in the magnetic field direction dependence suggests important roles of moments with higher ranks in PrFe4P12. (author)

  20. The fluorescence properties and NMR analysis of protopine and allocryptopine

    Energy Technology Data Exchange (ETDEWEB)

    Kubala, Martin, E-mail: mkubala@prfnw.upol.c [Department of Biophysics, Faculty of Science, Palacky University, tr. 17. listopadu 12, CZ-77146 Olomouc (Czech Republic); Vacek, Jan [Department of Medical Chemistry and Biochemistry, Faculty of Medicine and Dentistry, Palacky University, Hnevotinska 3, CZ-77515 Olomouc (Czech Republic); Popa, Igor [Department of Inorganic Chemistry, Faculty of Science, Palacky University, tr. 17. listopadu 12, CZ-77146 Olomouc (Czech Republic); Janovska, Marika [Department of Biophysics, Faculty of Science, Palacky University, tr. 17. listopadu 12, CZ-77146 Olomouc (Czech Republic); Kosina, Pavel; Ulrichova, Jitka [Department of Medical Chemistry and Biochemistry, Faculty of Medicine and Dentistry, Palacky University, Hnevotinska 3, CZ-77515 Olomouc (Czech Republic); Travnicek, Zdenek [Department of Inorganic Chemistry, Faculty of Science, Palacky University, tr. 17. listopadu 12, CZ-77146 Olomouc (Czech Republic); Simanek, Vilim [Department of Medical Chemistry and Biochemistry, Faculty of Medicine and Dentistry, Palacky University, Hnevotinska 3, CZ-77515 Olomouc (Czech Republic)

    2011-07-15

    The fluorescence properties of protopine and allocryptopine in aqueous and organic environments are described for the first time. The fluorescence of alkaloids and their pH-dependent interconversion to cationic forms (transannular interaction) were studied using steady-state and time-resolved fluorescence techniques. For the analysis of tricyclic base and cis/trans tetracyclic cations of the alkaloids, NMR and X-ray crystallography were used. - Highlights: {yields} We describe fundamental fluorescence characteristics of alkaloids protopine and allocryptopine. {yields} We analyzed the pH-dependent transitions and cis/trans isomerization. {yields} These two alkaloids can be better distinguished by their fluorescence decay characteristics. {yields} The fluorescence parameters are related to the NMR and crystallographic structural data.

  1. Solid State NMR Investigations of Zeolite - Intercalate Structures

    Energy Technology Data Exchange (ETDEWEB)

    Fyfe, Colin A.; Diaz, Anix; Brouwer, Darren H.; Lee, Joseph; Schneider, Celine M.; Scheffler, Franziska A.; Darton, Richard J.

    2006-07-24

    We will describe two topics in which structural information on complexes of zeolites is obtained from solid state NMR. In the first, recent work on the determination of the complete three-dimensional structures of the complexes of zeolites with organic sorbates will be briefly reported. The method has been optimized and the presentation of the results systematized. In the second topic, we will describe how solid state NMR can be used in the reverse sense to probe for the existence and structures of “nanocrystals” whose dimensions are too small to give proper Bragg scattering and which have been proposed to be the synthesis route for the formation of zeolite ZSM-5. In this study, the spectral parameters of “probe” template molecules are used as being diagnostic of whether the local environment of the framework has been formed. These are independent of the “crystal” dimensions and this general approach may be applicable to other similar “nano” systems.

  2. Advanced NMR Methodologies in Cultural Heritage

    OpenAIRE

    Di Tullio, Valeria

    2013-01-01

    NMR methodologies were applied and optimized to characterize and monitor Cultural Heritage. The various cases reported, clearly evidence how NMR is not confined to a few specific applications, but its use can be successfully extended to a wide number of different issues regarding Cultural Heritage. In fact NMR is a very powerful tool in the chemical characterization of materials allowing to shed light in the techniques used by artists, and in the knowledge of materials constituting the artif...

  3. High resolution NMR theory and chemical applications

    CERN Document Server

    Meurant, Gerard

    2013-01-01

    High Resolution NMR: Theory and Chemical Applications, Second Edition covers the significant progress in understanding the NMR phenomena, instrumentation, and applications in chemical and biochemistry. This edition is divided into 14 chapters and begins with the historical developments and theoretical aspects of NMR. Considerable chapters are devoted to the basic principles, chemical shifts, coupling constants, and analysis of complex spectra. Other chapters contain expanded topics on carbon-13, nuclear Overhauser effect, relaxation mechanisms, and the use of superconducting magnets. The remai

  4. Applications of Concatenated Composite Pulses to NMR

    CERN Document Server

    Bando, Masamitsu; Kondo, Yasushi; Nemoto, Nobuaki; Nakahara, Mikio; Shikano, Yutaka

    2015-01-01

    ConCatenated Composite Pulses (CCCPs) are derived from various composite pulses widely employed in NMR and have been developed as high-precision unitary operations in Quantum Information Processing (QIP). CCCPs are robust against two systematic errors, pulse-length and off-resonance errors, in NMR simultaneously. We show experiments that demonstrate CCCPs are powerful and versatile tools not only in QIP but also in NMR measurements.

  5. NMR spectroscopy and imaging of hyperpolarized gases

    OpenAIRE

    Zänker, Paul-Philipp

    2007-01-01

    Since the discovery of the nuclear magnetic resonance (NMR) phenomenon, countless NMR techniques have been developed that are today indispensable tools in physics, chemistry, biology, and medicine. As one of the main obstacles in NMR is its notorious lack of sensitivity, different hyperpolarization (HP) methods have been established to increase signals up to several orders of magnitude. In this work, different aspects of magnetic resonance, using HP noble gases, are studied, hereby combining ...

  6. Dynamic pulsed-field-gradient NMR

    CERN Document Server

    Sorland, Geir Humborstad

    2014-01-01

    Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with backgro

  7. NMR studies of isotopically labeled RNA

    Energy Technology Data Exchange (ETDEWEB)

    Pardi, A. [Univ. of Colorado, Boulder, CO (United States)

    1994-12-01

    In summary, the ability to generate NMR quantities of {sup 15}N and {sup 13}C-labeled RNAs has led to the development of heteronuclear multi-dimensional NMR techniques for simplifying the resonance assignment and structure determination of RNAs. These methods for synthesizing isotopically labeled RNAs are only several years old, and thus there are still relatively few applications of heteronuclear multi-dimensional NMR techniques to RNA. However, given the critical role that RNAs play in cellular function, one can expect to see an increasing number of NMR structural studies of biologically active RNAs.

  8. Access to NMR Spectroscopy for Two-Year College Students: The NMR Site at Trinity University

    Science.gov (United States)

    Mills, Nancy S.; Shanklin, Michael

    2011-01-01

    Students at two-year colleges and small four-year colleges have often obtained their exposure to NMR spectroscopy through "canned" spectra because the cost of an NMR spectrometer, particularly a high-field spectrometer, is prohibitive in these environments. This article describes the design of a NMR site at Trinity University in which spectral…

  9. Method for enhancing NMR imaging; and diagnostic use

    International Nuclear Information System (INIS)

    This patent describes a method for nuclear magnetic resonance (NMR) imagining of a patient comprising, prior to the NMR imaging of a patient, administering to the patient ferromagnetic, paramagnetic or diamagnetic particles effective to enhance an NMR image

  10. NMR of solutes in nematic and smectic A liquid crystals: the anisotropic intermolecular potential.

    Science.gov (United States)

    Burnell, E Elliott; Dong, Ronald Y; C J Weber, Adrian; Yethiraj, Anand

    2014-10-01

    Orientational order parameters determined from (1)H NMR spectroscopy of solutes in liquid crystals that form both nematic and smectic A phases are used to determine the solute smectic A order parameters and the smectic-nematic coupling term. For the analysis, it is necessary to know the nematic part of the potential in the smectic A phase: various ways of extrapolating parameters from the nematic phase to the smectic phase are explored. PMID:25138919

  11. Hydrogeological Parameter Estimation Using Low-Field Proton Nuclear Magnetic Resonance: Lessons from the Laboratory

    Science.gov (United States)

    Keating, K.; Falzone, S.; Osterman, G. K.; Wallace, D. S.

    2014-12-01

    Geophysical methods can provide a non-invasive method for estimating spatial variability in hydrogeological parameters such as water content, hydraulic conductivity, and matric potential. Proton nuclear magnetic resonance (NMR) is unique amongst geophysical methods in that it is directly sensitive to water, via the initial signal magnitude, and thus provides a robust estimate of water content. In addition, the NMR relaxation time is sensitive to pore geometry, allowing it to be used to predict the hydraulic conductivity and to determine water retention curves. While NMR measurements are considered a mature technology in the petroleum industry, the strength of NMR data for hydrogeophysical studies is still being realized. The major ongoing challenge is to generate a functional mapping of the relationship between pore geometry and relaxation time, while accounting for pore chemistry. In our research, we are developing and refining quantitative petrophysical models that relate NMR parameters to hydrogeological parameters. Here we present laboratory measurements that highlight our recent successes in using NMR measurements to estimate several hydrogeological parameters and overcome the limitations of the standard petrophysical models. We examine these relationships by collecting NMR measurements on synthetic and geologic materials with carefully controlled or quantified pore properties, i.e., pore surface-area-to-volume ratio (S/V), pore size and surface iron concentration, and relate these variables to hydrogeological parameters including water content, hydraulic conductivity, and/or the water retention curve. Our major results include developing a relationship between the NMR relaxation times and water saturation across diverse chemical environments, and showing that for materials with rough surfaces, S/V, and not average pore diameter, is the relevant parameter in the interpretation of NMR data. Despite the many challenges in interpreting the measurements, valuable information about hydrogeological parameters can be obtained from NMR relaxation data, and we conclude by outlining pathways for improving the interpretation of NMR data for hydrogeophysical investigations.

  12. An Inexpensive High-Throughput NMR Tube Cleaning Apparatus

    OpenAIRE

    Zhang, Bo; Hodgson, James; Hancock, Walter; Powers, Robert

    2011-01-01

    Large scale Nuclear Magnetic Resonance (NMR) tube cleaning is currently a bottleneck in high throughput NMR ligand affinity screens. Expensive alternatives include discarding the NMR tubes after a single use (~$2 to $8/tube), using commercial NMR tube cleaners (~$15K) or abandoning NMR tubes for flow probe technology (~$75K). Instead, we describe a relatively inexpensive (~$400) and easily constructed apparatus that can clean 180 NMR tubes an hour while using a modest amount of solvent. The a...

  13. HPLC-NMR revisited: Using time-slice HPLC-SPE-NMR with database assisted dereplication

    DEFF Research Database (Denmark)

    Johansen, Kenneth; Wubshet, Sileshi Gizachew; Nyberg, Nils

    2013-01-01

    Time based trapping of chromatographically separated compounds on to solid-phase extraction cartridges (SPE) and subsequent elution to NMR-tubes was done to emulate the function of HPLC–NMR for dereplication purposes. Sufficient mass sensitivity was obtained by the use of a state-of-the-art HPLC–SPE–NMR-system with a cryogenically cooled probe head, designed for 1.7 mm NMR-tubes. The resulting 1H NMR spectra (600 MHz) were evaluated against a database of previously acquired and prepared spectra....

  14. A Guided Inquiry Approach to NMR Spectroscopy

    Science.gov (United States)

    Parmentier, Laura E.; Lisensky, George C.; Spencer, Brock

    1998-04-01

    We present a novel way to introduce NMR spectroscopy into the general chemistry curriculum as part of a week-long aspirin project in our one-semester introductory course. Aspirin is synthesized by reacting salicylic acid and acetic anhydride. Purity is determined by titration and IR and NMR spectroscopy. Students compare IR and NMR spectra of their aspirin product to a series of reference spectra obtained by the class. Students are able to interpret the IR spectra of their aspirin using IR data from previous experiments. NMR is introduced by having students collect 1H NMR spectra of a series of reference compounds chosen to include some of the structural features of aspirin and compare spectra and structures of the reference compounds to develop a correlation chart for chemical shifts. This process is done in small groups using shared class data and is guided by a series of questions designed to relate the different kinds of hydrogen atoms to number and position of peaks in the NMR spectrum. Students then identify the peaks in the NMR spectrum of their aspirin product and relate percent purity by titration with spectral results and percent yield. This is an enjoyable project that combines the synthesis of a familiar material with a guided inquiry-based introduction to NMR spectroscopy.

  15. Early history of NMR at Los Alamos

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance (NMR) spectroscopy has developed into an important research tool in chemistry. More recently, NMR imaging and in vivo spectroscopy promise to produce a revolution in medicine and biochemistry. Early experiments at Los Alamos led to DOE programs involving stable isotopes of importance to biology and to medicine. These events are briefly recounted. 2 refs

  16. NMR Spectroscopy and Its Value: A Primer

    Science.gov (United States)

    Veeraraghavan, Sudha

    2008-01-01

    Nuclear magnetic resonance (NMR) spectroscopy is widely used by chemists. Furthermore, the use of NMR spectroscopy to solve structures of macromolecules or to examine protein-ligand interactions is popular. Yet, few students entering graduate education in biological sciences have been introduced to this method or its utility. Over the last six…

  17. An Inversion Recovery NMR Kinetics Experiment

    Science.gov (United States)

    Williams, Travis J.; Kershaw, Allan D.; Li, Vincent; Wu, Xinping

    2011-01-01

    A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this…

  18. NMR investigation into water content of foodstuffs

    International Nuclear Information System (INIS)

    The applications are briefly discussed of NMR methods in measuring water content in food and food products. The NMR methods allow measuring water content in different fractions; physical (energy) water mobility from relaxation characteristics and mechanical water mobility from the self-diffusion coefficient; correlation time and coordination number pertaining to one molecule for each fraction. (B.S.)

  19. Using Cloud Storage for NMR Data Distribution

    Science.gov (United States)

    Soulsby, David

    2012-01-01

    An approach using Google Groups as method for distributing student-acquired NMR data has been implemented. We describe how to configure NMR spectrometer software so that data is uploaded to a laboratory section specific Google Group, thereby removing bottlenecks associated with printing and processing at the spectrometer workstation. Outside of…

  20. 2D NMR studies of biomolecules

    International Nuclear Information System (INIS)

    The work described in this thesis comprises two related subjects. The first part describes methods to derive high-resolution structures of proteins in solution using two-dimensional (2-D) NMR. The second part describes 2-D NMR studies on the interaction between proteins and DNA. (author). 261 refs.; 52 figs.; 23 tabs

  1. NMR quantum computation with indirectly coupled gates

    CERN Document Server

    Collins, D; Holton, W C; Sierzputowska-Gracz, H; Stejskal, E O; Collins, David

    1999-01-01

    An NMR realization of a two-qubit quantum gate which processes quantum information indirectly via couplings to a spectator qubit is presented in the context of the Deutsch-Jozsa algorithm. This enables a successful comprehensive NMR implementation of the Deutsch-Jozsa algorithm for functions with three argument bits and demonstrates a technique essential for multi-qubit quantum computation.

  2. Quadrupole coupling and anisotropic shielding from single-crystal NMR of the central transition for quadrupolar nuclei. Rb-87 NMR of RbClO4 and Rb2SO4

    DEFF Research Database (Denmark)

    Vosegaard, T; Skibsted, J

    1996-01-01

    The possibility of retrieving parameters for the combined effect of quadrupole coupling and small chemical-shielding anisotropies from single-crystal NMR of the central transition for half-integer quadrupolar nuclei has been successfully investigated, Rb-87 single-crystal NMR of RbClO4 and Rb2SO4 serve as two properly chosen and illustrative examples, Thereby, discrepancies between some of the Rb-87 parameters recently reported for these two interactions in powders of RbClO4 and Rb2SO4, and determined from MAS and static powder NMR, have been clarified, The orientations of the crystallographic axes for the two rubidium crystals have been predicted by the NMR results and verified independently by XRD analysis. (C) 1996 Academic Press, Inc.

  3. Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria).

    Science.gov (United States)

    Kupka, Teobald; Wieczorek, Piotr P

    2016-01-15

    In this article we report results of combined theoretical and experimental NMR studies on muscimol, the bioactive alkaloid from fly agaric mushroom (Amanita muscaria). The assignment of (1)H and (13)C NMR spectra of muscimol in DMSO-d6 was supported by additional two-dimensional heteronuclear correlated spectra (2D NMR) and gauge independent atomic orbital (GIAO) NMR calculations using density functional theory (DFT). The effect of solvent in theoretical calculations was included via polarized continuum model (PCM) and the hybrid three-parameter B3LYP density functional in combination with 6-311++G(3df,2pd) basis set enabled calculation of reliable structures of non-ionized (neutral) molecule and its NH and zwitterionic forms in the gas phase, chloroform, DMSO and water. GIAO NMR calculations, using equilibrium and rovibrationally averaged geometry, at B3LYP/6-31G* and B3LYP/aug-cc-pVTZ-J levels of theory provided muscimol nuclear magnetic shieldings. The theoretical proton and carbon chemical shifts were critically compared with experimental NMR spectra measured in DMSO. Our results provide useful information on its structure in solution. We believe that such data could improve the understanding of basic features of muscimol at atomistic level and provide another tool in studies related to GABA analogs. PMID:26312739

  4. Analysis of porous media and objects of cultural heritage by mobile NMR

    Energy Technology Data Exchange (ETDEWEB)

    Haber, Agnes

    2012-11-01

    Low-field NMR techniques are used to study porous system, from simple to complex structures, and objects of cultural heritage. It is shown that NMR relaxometry can be used to study the fluid dynamics inside a porous system. A simple theoretical model for multi-site relaxation exchange NMR is used to extract exchange kinetic parameters when applied on a model porous systems. It provides a first step towards the study of more complex systems, where continuous relaxation distributions are present, such as soil systems or building materials. Moisture migration is observed in the soil systems with the help of 1D and 2D NMR relaxometry methods. In case of the concrete samples, the difference in composition makes a significant difference in the ability of water uptake. The single-sided NMR sensor proves to be a useful tool for on-site measurements. This is very important also in the case of the cultural heritage objects, as most of the objects can not be moved out of their environment. Mobile NMR turns out to be a simple but reliable and powerful tool to investigate moisture distributions and pore structures in porous media as well as the conservation state and history of objects of cultural heritage.

  5. Analysis of porous media and objects of cultural heritage by mobile NMR

    International Nuclear Information System (INIS)

    Low-field NMR techniques are used to study porous system, from simple to complex structures, and objects of cultural heritage. It is shown that NMR relaxometry can be used to study the fluid dynamics inside a porous system. A simple theoretical model for multi-site relaxation exchange NMR is used to extract exchange kinetic parameters when applied on a model porous systems. It provides a first step towards the study of more complex systems, where continuous relaxation distributions are present, such as soil systems or building materials. Moisture migration is observed in the soil systems with the help of 1D and 2D NMR relaxometry methods. In case of the concrete samples, the difference in composition makes a significant difference in the ability of water uptake. The single-sided NMR sensor proves to be a useful tool for on-site measurements. This is very important also in the case of the cultural heritage objects, as most of the objects can not be moved out of their environment. Mobile NMR turns out to be a simple but reliable and powerful tool to investigate moisture distributions and pore structures in porous media as well as the conservation state and history of objects of cultural heritage.

  6. Theoretical and experimental NMR studies on muscimol from fly agaric mushroom (Amanita muscaria)

    Science.gov (United States)

    Kupka, Teobald; Wieczorek, Piotr P.

    2016-01-01

    In this article we report results of combined theoretical and experimental NMR studies on muscimol, the bioactive alkaloid from fly agaric mushroom (Amanita muscaria). The assignment of 1H and 13C NMR spectra of muscimol in DMSO-d6 was supported by additional two-dimensional heteronuclear correlated spectra (2D NMR) and gauge independent atomic orbital (GIAO) NMR calculations using density functional theory (DFT). The effect of solvent in theoretical calculations was included via polarized continuum model (PCM) and the hybrid three-parameter B3LYP density functional in combination with 6-311++G(3df,2pd) basis set enabled calculation of reliable structures of non-ionized (neutral) molecule and its NH and zwitterionic forms in the gas phase, chloroform, DMSO and water. GIAO NMR calculations, using equilibrium and rovibrationally averaged geometry, at B3LYP/6-31G* and B3LYP/aug-cc-pVTZ-J levels of theory provided muscimol nuclear magnetic shieldings. The theoretical proton and carbon chemical shifts were critically compared with experimental NMR spectra measured in DMSO. Our results provide useful information on its structure in solution. We believe that such data could improve the understanding of basic features of muscimol at atomistic level and provide another tool in studies related to GABA analogs.

  7. sup 1 sup 1 B nutation NMR study of powdered borosilicates

    CERN Document Server

    Woo, A J; Han, D Y

    1998-01-01

    In this work, we applied the 1D sup 1 sup 1 B nutation NMR method for the analysis of the local structural environments in powdered borosilicates (SiO sub 2 -B sub 2 O sub 3). Spin dynamics during a rf irradiation for spin I=3/2 was analytically calculated with a density matrix formalism. Spectral simulation programs were written in MATLAB on a PC. Two borosilicates prepared by the sol-gel process at different stabilization temperature were used for the 1D sup 1 sup 1 B nutation NMR experiment. The sup 1 sup 1 B NMR parameters, quadrupole coupling constants (e sup 2 qQ/h) and asymmetry parameters (eta), for each borosilicate were extracted from the nonlinear least-squares fitting. The effects of heat treatments on the local structures of boron sites in borosilicates were discussed.

  8. NMR imagery. Non-medical uses

    International Nuclear Information System (INIS)

    This work deals with the non-medical uses of the nuclear magnetic resonance imagery (NMR I). After having determined the characteristics of the non-medical NMR I, the author describes some uses in the fields of polymer and composite materials. The crystal structures of these materials have been determined and the solvents diffusion in polymers, ceramics and rocks has been studied. Some chemical uses of the NMR I are given and more particularly the study of anisotropic polymerization reactions as photo polymerization reactions. The defects of diluents and plasticizers and the propergol distribution in rockets solid fuels have been analyzed by NMR I. The absorbed hydrogen in palladium has also been characterized and some aspects of the chromatography processes have been followed by NMR I. (O.L.). 37 refs., 9 figs., 2 tabs

  9. Carbon-13 NMR spectroscopy of biological systems

    CERN Document Server

    Beckmann, Nicolau

    1995-01-01

    This book is intended to provide an in-depth understanding of 13C NMR as a tool in biological research. 13C NMR has provided unique information concerning complex biological systems, from proteins and nucleic acids to animals and humans. The subjects addressed include multidimensional heteronuclear techniques for structural studies of molecules in the liquid and solid states, the investigation of interactions in model membranes, the elucidation of metabolic pathwaysin vitro and in vivo on animals, and noninvasive metabolic studies performed on humans. The book is a unique mix of NMR methods and biological applications which makes it a convenient reference for those interested in research in this interdisciplinary area of physics, chemistry, biology, and medicine.Key Features* An interdisciplinary text with emphasis on both 13C NMR methodology and the relevant biological and biomedical issues* State-of-the-art 13C NMR techniques are described; Whenever possible, their advantages over other approaches are empha...

  10. NMR and MRI apparatus and method

    Science.gov (United States)

    Clarke, John; Kelso, Nathan; Lee, SeungKyun; Moessle, Michael; Myers, Whittier; McDermott, Robert; ten Haken, Bernard; Pines, Alexander; Trabesinger, Andreas

    2007-03-06

    Nuclear magnetic resonance (NMR) signals are detected in microtesla fields. Prepolarization in millitesla fields is followed by detection with an untuned dc superconducting quantum interference device (SQUID) magnetometer. Because the sensitivity of the SQUID is frequency independent, both signal-to-noise ratio (SNR) and spectral resolution are enhanced by detecting the NMR signal in extremely low magnetic fields, where the NMR lines become very narrow even for grossly inhomogeneous measurement fields. Additional signal to noise benefits are obtained by use of a low noise polarization coil, comprising litz wire or superconducting materials. MRI in ultralow magnetic field is based on the NMR at ultralow fields. Gradient magnetic fields are applied, and images are constructed from the detected NMR signals.

  11. NMR imaging of the brain: current status and perspectives

    International Nuclear Information System (INIS)

    Recent developments in NMR imaging of the brain are summarised and preliminary results from cranial examination of 230 patients and 60 volunteers at Hammersmith Hospital are discussed. An NMR scanner is described and three pulse sequences which produce images with varying dependence on the basic imaging parameters proton density, T1 and T2 are outlined. The first of these pulse sequences, Repeated Free Induction Decay, produces images which demonstrate changes in proton density although these have limited diagnostic utility. The second sequence, Inversion-recovery, produces images which depend on T1. These show a high level of grey white matter contrast giving considerable anatomical detail. In addition pathological changes such as infarction, haemorrhage, demyelination and malignancy produce changes in T1 enabling lesions to be localised. The third sequence, Spin-echo, produces images dependent on T2. Whilst these display little grey-white matter contrast they frequently highlight pathological changes in the brain. Images of these three basic types can also be produced in transverse coronal and sagittal planes. Although much more work remains to be done, NMR imaging appears likely to play a major role in neurological diagnosis within the foreseeable future

  12. High resolution NMR microscopy of plants and fungi.

    Science.gov (United States)

    Köckenberger, W; De Panfilis, C; Santoro, D; Dahiya, P; Rawsthorne, S

    2004-05-01

    Nuclear magnetic resonance (NMR) microscopy is a completely noninvasive technique that can be used to acquire images with high spatial resolution through opaque objects such as plant organs and tissue parts. The image contrast can be chosen to represent the anatomical details or to visualize the spatial distribution of a range of physico-chemical parameters such as the apparent diffusion constant of water or the velocity of water flow within plants in vivo. In addition, images can be generated which show the spatial distribution of metabolites. Furthermore, it is possible to detect chemical compounds labelled with the stable isotope (13)C and to generate images showing the spatial distribution of the (13)C label in the intact plant. The ability to monitor water flow and transport of (13)C-labelled tracer in intact plants with NMR microscopy favours the use of this technique in the investigation of long-distance transport processes in plants. A short introduction into the technical principles of NMR microscopy is provided and the problems associated with applications to plants are summarized. The potential of the technique is explained with applications to Zinnia elegans plants, wheat grains and Brassica napus siliques. PMID:15102065

  13. Utilization of NMR in determination of hydrogen structure in solids

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance (NMR) methods offer many opportunities for obtaining information on structures and atom locations in metal-hydrogen systems. Nuclei interact with the microscopic local environment via their magnetic dipole and electric quadrupole moments, and since these moment properties are invariable for a given nuclear species, the interactions serve to probe the magnitudes and symmetries of the electric and magnetic fields at the nuclear sites. A variety of experimental techniques may be utilized, including both steady-state (wide-line) and transient (pulsed) measurements. These techniques may be applied to study the NMR of all three hydrogen isotopes (1H, 2D, 3T). In addition to structural aspects, NMR measurements provide information pertaining to electronic structure and hydrogen diffusion in metal-hydrogen systems. This review concentrates on the utilization of wide-line methods which yield parameters characterizing the steady-state interactions of nuclei with their environment. Pulse experiments which measure nuclear spin relaxation times also furnish information on structures and phases

  14. NMR studies of molecules in liquid crystals and graphite

    Energy Technology Data Exchange (ETDEWEB)

    Rosen, M.E.

    1992-06-01

    NMR experiments to measure proton dipole couplings were performed on a series of n-alkanes (n-hexane through n-decane) dissolved in nematic liquid crystals. Computer modeling of the experimental NMR-spectra was done using several different models for intermolecular interactions in these systems. The model of Photinos et al. was found to be best in describing the intermolecular interactions in these systems and can provide a statistical picture of the conformation and orientation of the alkane molecules in their partially-oriented environment. Order parameters and conformational distributions for the alkanes can be calculated from the modeling. The alkanes are found to have conformational distributions very much like those found in liquid alkanes. Proton NMR spectra of tetrahydrofuran (THF) intercalated in two graphite intercalation compounds were also measured. Computer simulations of these spectra provide a picture of THF in the constrained environment between the graphene layers where the THF is oriented at a particular angle, can translate and rotate freely, but does not appear to pseudorotate.

  15. Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses

    International Nuclear Information System (INIS)

    Boron-11 and silicon-29 NMR spectra of xSiO2-(1-x)B2O3 glasses (x= 0. 40, 0. 80 and 0. 83) have been calculated using a combination of molecular dynamics (MD) simulations with density functional theory (DFT) calculations of NMR parameters. Structure models of 200 atoms have been generated using classical force fields and subsequently relaxed at the PBE-GGAlevel of DFT theory. The gauge including projector augmented wave (GIPAW) method is then employed for computing the shielding and electric field gradient tensors for each silicon and boron atom. Silicon-29 MAS and boron-11 MQMAS NMR spectra of two glasses (x = 0. 40 and 0. 80) have been acquired and theoretical spectra are found to well agree with the experimental data. For boron-11, the NMR parameter distributions have been analysed using a Kernel density estimation (KDE) approach which is shown to highlight its main features. Accordingly, a new analytical model that incorporates the observed correlations between the NMR parameters is introduced. It significantly improves the fit of the B-11 MQMAS spectra and yields, therefore, more reliable NMR parameter distributions. A new analytical model for a quantitative description of the dependence of the silicon-29 and boron-11 isotropic chemical shift upon the bond angles is proposed, which incorporates possibly the effect of SiO2-B2O3 intermixing. Combining all the above procedures, we show how distributions of Si-O-T and B-O-T (T= Si, B) bond angles can be estimated from the distribution of isotropic chemical shift of silicon-29 and boron-11, respectively. (authors)

  16. Median Modified Wiener Filter for nonlinear adaptive spatial denoising of protein NMR multidimensional spectra

    KAUST Repository

    Cannistraci, Carlo Vittorio

    2015-01-26

    Denoising multidimensional NMR-spectra is a fundamental step in NMR protein structure determination. The state-of-the-art method uses wavelet-denoising, which may suffer when applied to non-stationary signals affected by Gaussian-white-noise mixed with strong impulsive artifacts, like those in multi-dimensional NMR-spectra. Regrettably, Wavelet\\'s performance depends on a combinatorial search of wavelet shapes and parameters; and multi-dimensional extension of wavelet-denoising is highly non-trivial, which hampers its application to multidimensional NMR-spectra. Here, we endorse a diverse philosophy of denoising NMR-spectra: less is more! We consider spatial filters that have only one parameter to tune: the window-size. We propose, for the first time, the 3D extension of the median-modified-Wiener-filter (MMWF), an adaptive variant of the median-filter, and also its novel variation named MMWF*. We test the proposed filters and the Wiener-filter, an adaptive variant of the mean-filter, on a benchmark set that contains 16 two-dimensional and three-dimensional NMR-spectra extracted from eight proteins. Our results demonstrate that the adaptive spatial filters significantly outperform their non-adaptive versions. The performance of the new MMWF* on 2D/3D-spectra is even better than wavelet-denoising. Noticeably, MMWF* produces stable high performance almost invariant for diverse window-size settings: this signifies a consistent advantage in the implementation of automatic pipelines for protein NMR-spectra analysis.

  17. Lipid Dynamics Studied by Calculation of 31P Solid-State NMR Spectra Using Ensembles from Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Hansen, Sara Krogh; Vestergaard, Mikkel; Thøgersen, Lea; Schiøtt, Birgit; Nielsen, Niels Christian; Vosegaard, Thomas

    2014-01-01

    We present a method to calculate 31P solid-state NMR spectra based on the dynamic input from extended molecular dynamics (MD) simulations. The dynamic information confered by MD simulations is much more comprehensive than the information provided by traditional NMR dynamics models based on, for example, order parameters. Therefore, valuable insight into the dynamics of biomolecules may be achieved by the present method. We have applied this method to study the dynamics of lipid bilayers containi...

  18. NMR spectroscopic characterization of ?-cyclodextrin inclusion complex with vanillin

    International Nuclear Information System (INIS)

    The inclusion of vanillin by ?-cyclodextrin was investigated by 1H NMR. The continuous variation technique was used to evidence the formation of soluble 1:1 complex in aqueous solution. The association constant of vanillin with ?-cyclodextrin has been obtained at 298 K by fitting the experimental chemical shifts differences, ??obs ?free - ?obs of the observed guest and host protons, with a non-linear regression method. Besides the effective association constant, the fitting procedure allows a precise determination of all chemical shift parameters characterizing the pure complex. They can by used for an analysis of the geometry of the molecular complex in solution.

  19. Assessment of structural changes of human teeth by low-field nuclear magnetic resonance (NMR)

    International Nuclear Information System (INIS)

    A technique of low-field pulsed proton nuclear magnetic resonance (NMR) spin relaxation is described for assessment of age-related structural changes (dentin and pulp) of human teeth in vitro. The technique involves spin–spin relaxation measurement and inversion spin–spin spectral analysis methods. The spin–spin relaxation decay curve is converted into a T2 distribution spectrum by a sum of single exponential decays. The NMR spectra from the extracted dentin-portion-only and dental pulp-cells-only were compared with the whole extracted teeth spectra, for the dentin and pulp peak assignments. While dentin and pulp are highly significant parameters in determining tooth quality, variations in these parameters with age can be used as an effective tool for estimating tooth quality. Here we propose an NMR calibration method—the ratio of the amount of dentin to the amount of pulp obtained from NMR T2 distribution spectra can be used for measuring the age-related structural changes in teeth while eliminating any variations in size of teeth. Eight teeth (third molars) extracted from humans, aged among 17–67 years old, were tested in this study. It is found that the intensity ratio of dentin to pulp sensitively changes from 0.48 to 3.2 approaching a linear growth with age. This indicates that age-related structural changes in human teeth can be detected using the low-field NMR technique

  20. Stereochemistry of tropane N-oxide derivatives studied by experimental and theoretical NMR.

    Czech Academy of Sciences Publication Activity Database

    Pohl, Radek; Dra?ínský, Martin; Slav?tínská, Lenka; Bud?šínský, Miloš

    Frankfurt am Main : Cuvillier Verlag Göttingen, 2011. s. 279-279. [EUROMAR 2011. Magnetic Resonance Conference. 21.08.2011-25.08.2011, Frankfurt am Main] Institutional research plan: CEZ:AV0Z40550506 Keywords : stereochemistry * calculation of the NMR parameters * DFT GIAO Subject RIV: CC - Organic Chemistry

  1. Structural 1H NMR analysis of asphaltic-resinous petroleum fractions

    International Nuclear Information System (INIS)

    A mathematical analysis is given of NMR spectra of asphaltic-resinous petroleum fractions. The method was used in evaluating the basic structural parameters of the Romashkino oil. The method is not demanding on experiments and is recommended for permanent use in evaluating raw materials for technological processing. (M.K.)

  2. Resistive NMR of brain stem gliomas

    International Nuclear Information System (INIS)

    The NMR and CT findings in 22 patients with primary brain stem tumors were compared to determine the value of each study in identifying, and delineating the extent and relationships of the tumor to brain anatomy. NMR was found to be distinctly superior to CT in showing involvement of the medulla and upper cervical cord. NMR eliminates the need for intrathecal enhanced metrizamide CT, and in the future should be the only initial diagnostic test needed for the evaluation of intrinsic brain stem tumors. (orig.)

  3. MAS NMR of HIV-1 protein assemblies

    Science.gov (United States)

    Suiter, Christopher L.; Quinn, Caitlin M.; Lu, Manman; Hou, Guangjin; Zhang, Huilan; Polenova, Tatyana

    2015-04-01

    The negative global impact of the AIDS pandemic is well known. In this perspective article, the utility of magic angle spinning (MAS) NMR spectroscopy to answer pressing questions related to the structure and dynamics of HIV-1 protein assemblies is examined. In recent years, MAS NMR has undergone major technological developments enabling studies of large viral assemblies. We discuss some of these evolving methods and technologies and provide a perspective on the current state of MAS NMR as applied to the investigations into structure and dynamics of HIV-1 assemblies of CA capsid protein and of Gag maturation intermediates.

  4. Graphical programming for pulse automated NMR experiments

    Energy Technology Data Exchange (ETDEWEB)

    Belmonte, S.B. [Universidade do Estado, Rio de Janeiro, RJ (Brazil); Oliveira, I.S.; Guimaraes, A.P. [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil)

    1999-01-01

    We describe a software program designed to control a broadband pulse Nuclear Magnetic Resonance (NMR) spectrometer used in zero-field NMR studies of magnetic metals. The software is written in the graphical language LabVIEW. This type of programming allows modifications and the inclusion of new routines to be easily made by the non-specialist, without changing the basic structure of the program. The program corrects for differences in the gain of the two acquisition channels [U (phase) and V (quadrature)], and automatic baseline subtraction. We present examples of measurements of NMR spectra, spin-echo decay (T{sub 2}), and quadrupolar oscillations, performed in magnetic intermetallic compounds. (author)

  5. Probing porous media with gas diffusion NMR

    Science.gov (United States)

    Mair, R. W.; Wong, G. P.; Hoffmann, D.; Hurlimann, M. D.; Patz, S.; Schwartz, L. M.; Walsworth, R. L.

    1999-01-01

    We show that gas diffusion nuclear magnetic resonance (GD-NMR) provides a powerful technique for probing the structure of porous media. In random packs of glass beads, using both laser-polarized and thermally polarized xenon gas, we find that GD-NMR can accurately measure the pore space surface-area-to-volume ratio, S/V rho, and the tortuosity, alpha (the latter quantity being directly related to the system's transport properties). We also show that GD-NMR provides a good measure of the tortuosity of sandstone and complex carbonate rocks.

  6. Scalar operators in solid-state NMR

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Boqin

    1991-11-01

    Selectivity and resolution of solid-state NMR spectra are determined by dispersion of local magnetic fields originating from relaxation effects and orientation-dependent resonant frequencies of spin nuclei. Theoretically, the orientation-dependent resonant frequencies can be represented by a set of irreducible tensors. Among these tensors, only zero rank tensors (scalar operators) are capable of providing high resolution NMR spectra. This thesis presents a series of new developments in high resolution solid-state NMR concerning the reconstruction of various scalar operators motion in solid C{sub 60} is analyzed.

  7. Introduction to some basic aspects of NMR

    International Nuclear Information System (INIS)

    The principal interactions are reviewed that are experienced by nuclear spins making magnetic resonance feasible and which disturb it in a way that gives access to the properties of bulk matter. The interactions leading to NMR include Zeeman interaction, dipole-dipole interactions, and exchange interactions. Spin-lattice relaxation relevant to NMR is revisited next. It is followed by an overview of spin temperature. Finally, the care of periodic Hamiltonian is discussed in detail as another contribution to NMR. (R.P.) 48 refs., 12 figs

  8. Structural investigations of substituted indolizine derivatives by NMR studies

    International Nuclear Information System (INIS)

    Owing to the increasing importance of indolizine heterocycles in the field of biology and pharmacology we have synthesized and investigated the obtained heterocycles by NMR techniques. In order to investigate the substituent effects on the spectroscopic properties, a series of indolizine derivatives were studied by 1H-NMR, 13C-NMR and 2D NMR (GCOSY, GHMBC and GHMQC spectra). (authors)

  9. Solid-state NMR of polymers

    International Nuclear Information System (INIS)

    Nuclear magnetic resonance (NMR) spectroscopy has emerged as one of the most important methods for the solid-state characterisation of polymers. The popularity of NMR is due to the fact that many molecular level features can be measured from the NMR spectra, including the polymer chain conformation, the morphology and the dynamics. The spectral features and relaxation times are affected by local interactions, so they provide information about the structure of polymers on a length scale (2-200 A) that is difficult to measure by other methods. In favourable cases, the NMR experiments provide a molecular-level explanation for the transitions observed by differential scanning calorimetry (DSC) and other methods, and the NMR properties can often be related to the bulk properties. Solid-state NMR has long been of interest in polymer science, and the first solid-state NMR studies of polymers were reported approximately a year after the discovery of nuclear resonance in bulk matter. It was reported in this initial study that the proton line width for natural rubber at room temperature is more like that of a mobile liquid than of a solid, but that the resonance broadens near the glass transition temperature (Tg). This was recognised as being related to a change in chain dynamics above and below the Tg. NMR methods developed rapidly after these initial observations, first for polymers in solution and, more recently, for polymers in the solid-state. Solid-state NMR studies of polymers were developed more slowly than their solution-state counterparts because solid-state NMR requires more specialised equipment. Solid-state NMR is now such an important tool that most modern spectrometers are capable of performing these studies. The interest in the NMR of solid polymers is due in part to the fact that most polymers are used in the solid state, and in many cases the NMR properties can be directly related to the macroscopic properties. Polymers have restricted mobility in solids, for example, and the chemical shifts can be directly related to the chain conformation. Solid-state NMR is also an efficient way to monitor the reactivity of polymers, since chemical changes often result in large spectral changes. The relaxation times in solids depend not only on the chain dynamics, but also on the morphology over a length scale of 20-200 A. NMR has been extensively used to measure the length scale of mixing in blends and multiphase polymers, and the domain sizes in semicrystalline polymers. Solid-state NMR methods have been greatly expanded with the introduction of multi-dimensional NMR. These studies have led to a molecular level understanding of the dynamics traditionally observed by dielectric and dynamic-mechanical spectroscopy, and a better understanding of the relationship between polymer morphology and macroscopic properties

  10. Applications of 1H-NMR relaxometry in experimental liver studies

    International Nuclear Information System (INIS)

    Purpose of this study was to investigate applications of proton nuclear magnetic resonance (1H-NMR) relaxometry in experimental medicine. Relaxometry was performed by measurements of spin-lattice (T1) and spin-spin (T2) relaxation time parameters on liver biopsies up to four hours after biopsy excision. Variations of relaxation times due to species and strain, different sample handling and different liver damage models, ethionine fatty liver and paracetamol liver necrosis, were investigated. Cell integrity effects were studied on homogenized liver samples. Relaxation time parameters, especially 'main' components T1A and T2A of biexponential model fit, were identified to react very sensitive after tissue damages as well as to cell viability. Thus, investigation of stored liver grafts was performed in order to evaluate the possibility of a rapid liver graft viability testing method for human liver transplantation surgery by 1H-NMR relaxometry. Another series of measurements was performed to investigate the applicability of isoflurane anesthesia for in vivo NMR experiments. This study proved the good appropriateness of isoflurane for that purpose provided that physiological monitoring and individual adjustment of anesthesia are performed. In these investigations it could be revealed that mainly T1A and T2A are influenced by tissue condition and that different information is inherent in these two parameters, with T2A reflecting tissue viability and changes of tissue conditions very sensitively but rather unspecifically in respect to the damage applied. Based on these results the following future applications of 1H-NMR relaxometry are suggested : (1) model investigations, (2) investigation of given pathologies, (3) investigation of basic requirements for in vivo NMR and (4) application in a liver graft viability testing protocol, which seems to be the most important future application of 1H-NMR relaxometry in medicine. (author)

  11. Motions and entropies in proteins as seen in NMR relaxation experiments and molecular dynamics simulations.

    Science.gov (United States)

    Allnér, Olof; Foloppe, Nicolas; Nilsson, Lennart

    2015-01-22

    Molecular dynamics simulations of E. coli glutaredoxin1 in water have been performed to relate the dynamical parameters and entropy obtained in NMR relaxation experiments, with results extracted from simulated trajectory data. NMR relaxation is the most widely used experimental method to obtain data on dynamics of proteins, but it is limited to relatively short timescales and to motions of backbone amides or in some cases (13)C-H vectors. By relating the experimental data to the all-atom picture obtained in molecular dynamics simulations, valuable insights on the interpretation of the experiment can be gained. We have estimated the internal dynamics and their timescales by calculating the generalized order parameters (O) for different time windows. We then calculate the quasiharmonic entropy (S) and compare it to the entropy calculated from the NMR-derived generalized order parameter of the amide vectors. Special emphasis is put on characterizing dynamics that are not expressed through the motions of the amide group. The NMR and MD methods suffer from complementary limitations, with NMR being restricted to local vectors and dynamics on a timescale determined by the rotational diffusion of the solute, while in simulations, it may be difficult to obtain sufficient sampling to ensure convergence of the results. We also evaluate the amount of sampling obtained with molecular dynamics simulations and how it is affected by the length of individual simulations, by clustering of the sampled conformations. We find that two structural turns act as hinges, allowing the ? helix between them to undergo large, long timescale motions that cannot be detected in the time window of the NMR dipolar relaxation experiments. We also show that the entropy obtained from the amide vector does not account for correlated motions of adjacent residues. Finally, we show that the sampling in a total of 100 ns molecular dynamics simulation can be increased by around 50%, by dividing the trajectory into 10 replicas with different starting velocities. PMID:25350574

  12. The Corset Effect, Field-Cycling NMR Relaxometry, Transverse NMR Relaxation, Field-Gradient NMR Diffusometry, and Incoherent Neutron Scattering

    OpenAIRE

    Kimmich, Rainer; Fatkullin, Nail

    2010-01-01

    The corset effect is an experimentally established dynamic confinement phenomenon first observed by field-cycling NMR relaxometry and transverse NMR relaxation in polymer melts in pores with dimensions ranging from a few nanometers up to 0.06 micrometers or even more. The techniques employed are specifically sensitive to rotational fluctuations of polymer segments. It will be shown that neutron scattering and other methods probing translational fluctuations are not suitable ...

  13. NMR Analysis of Unknowns: An Introduction to 2D NMR Spectroscopy

    Science.gov (United States)

    Alonso, David E.; Warren, Steven E.

    2005-01-01

    A study combined 1D (one-dimensional) and 2D (two-dimensional) NMR spectroscopy to solve structural organic problems of three unknowns, which include 2-, 3-, and 4-heptanone. Results showed [to the first power]H NMR and [to the thirteenth power]C NMR signal assignments for 2- and 3-heptanone were more challenging than for 4-heptanone owing to the…

  14. ADAPT-NMR Enhancer: complete package for reduced dimensionality in protein NMR spectroscopy

    OpenAIRE

    Lee, Woonghee; Bahrami, Arash; Markley, John L

    2012-01-01

    Summary: ADAPT-nuclear magnetic resonance (ADAPT-NMR) offers an automated approach to the concurrent acquisition and processing of protein NMR data with the goal of complete backbone and side chain assignments. What the approach lacks is a useful graphical interface for reviewing results and for searching for missing peaks that may have prevented assignments or led to incorrect assignments. Because most of the data ADAPT-NMR collects are 2D tilted planes used to find peaks in 3...

  15. Grape juice quality control by means of ¹H nmr spectroscopy and chemometric analyses

    Scientific Electronic Library Online (English)

    Caroline Werner Pereira da Silva, Grandizoli; Francinete Ramos, Campos; Fabio, Simonelli; Andersson, Barison.

    Full Text Available This work shows the application of ¹H NMR spectroscopy and chemometrics for quality control of grape juice. A wide range of quality assurance parameters were assessed by single ¹H NMR experiments acquired directly from juice. The investigation revealed that conditions and time of storage should be r [...] evised and indicated on all labels. The sterilization process of homemade grape juices was efficient, making it possible to store them for long periods without additives. Furthermore, chemometric analysis classified the best commercial grape juices to be similar to homemade grape juices, indicating that this approach can be used to determine the authenticity after adulteration.

  16. Grape juice quality control by means of ¹H nmr spectroscopy and chemometric analyses

    Directory of Open Access Journals (Sweden)

    Caroline Werner Pereira da Silva Grandizoli

    2014-01-01

    Full Text Available This work shows the application of ¹H NMR spectroscopy and chemometrics for quality control of grape juice. A wide range of quality assurance parameters were assessed by single ¹H NMR experiments acquired directly from juice. The investigation revealed that conditions and time of storage should be revised and indicated on all labels. The sterilization process of homemade grape juices was efficient, making it possible to store them for long periods without additives. Furthermore, chemometric analysis classified the best commercial grape juices to be similar to homemade grape juices, indicating that this approach can be used to determine the authenticity after adulteration.

  17. Ultraslow Electron Spin Dynamics in GaAs Quantum Wells Probed by Optically Pumped NMR

    CERN Document Server

    Kuzma, N N; Barrett, S E; Pfeiffer, L N; West, K W

    1998-01-01

    Optically pumped nuclear magnetic resonance (OPNMR) measurements were performed in two different electron-doped multiple quantum well samples near the fractional quantum Hall effect ground state nu=1/3. Below 0.5K, the spectra provide evidence that spin-reversed charged excitations of the nu=1/3 ground state are localized over the NMR time scale of ~40 microseconds. Furthermore, by varying NMR pulse parameters, the electron spin temperature (as measured by the Knight shift) could be driven above the lattice temperature, which shows that the value of the electron spin-lattice relaxation time lies between 100 microseconds and 500 milliseconds at nu=1/3.

  18. NMR-Based Multi Parametric Quality Control of Fruit Juices: SGF Profiling

    OpenAIRE

    Fang Fang; Anna Minoja; Ute C. Marx; Monika Mörtter; Hartmut Schäfer; Eberhard Humpfer; Susanne Koswig; Peter Rinke; Manfred Spraul; Birk Schütz

    2009-01-01

    With SGF Profiling™ we introduce an NMR-based screening method for the quality control of fruit juices. This method has been developed in a joint effort by Bruker BioSpin GmbH and SGF International e.V. The system is fully automated with respect to sample transfer, measurement, data analysis and reporting and is set up on an Avance 400 MHz flow-injection NMR spectrometer. For each fruit juice a multitude of parameters related to quality and authenticity are evaluated simultaneously from a sin...

  19. 33S NMR cryogenic probe for taurine detection

    Science.gov (United States)

    Hobo, Fumio; Takahashi, Masato; Maeda, Hideaki

    2009-03-01

    With the goal of a S33 nuclear magnetic resonance (NMR) probe applicable to in vivo NMR on taurine-biological samples, we have developed the S33 NMR cryogenic probe, which is applicable to taurine solutions. The NMR sensitivity gain relative to a conventional broadband probe is as large as 3.5. This work suggests that improvements in the preamplifier could allow NMR measurements on 100 ?M taurine solutions, which is the level of sensitivity necessary for biological samples.

  20. NMR studies of cerebral metabolism in vivo

    International Nuclear Information System (INIS)

    The nature and extent of the potential synergism between PET and NMR methods is not yet well appreciated in the biomedical community. The long-range interest of medical neurobiology will be well served by efforts of PET and NMR scientists to follow each others' work so that opportunities for productive interchange can be efficiently exploited. Appreciation of the synergism by the rest of the biomedical community will follow naturally. PET is said by the people doing it to be still in its infancy, for they are more concerned with advancing their discipline than with admiring its already impressive achievements. On the scale of the same developmental metaphor, many NMR methods for studying the living human brain are still in utero. The best way to provide the reader a sense of the current status and future course of NMR research in medical neurobiology is by discussion of published in vivo studies. Such a discussion, adapted from another article is what follows

  1. Bayesian Peak Picking for NMR Spectra

    KAUST Repository

    Cheng, Yichen

    2014-02-01

    Protein structure determination is a very important topic in structural genomics, which helps people to understand varieties of biological functions such as protein-protein interactions, protein–DNA interactions and so on. Nowadays, nuclear magnetic resonance (NMR) has often been used to determine the three-dimensional structures of protein in vivo. This study aims to automate the peak picking step, the most important and tricky step in NMR structure determination. We propose to model the NMR spectrum by a mixture of bivariate Gaussian densities and use the stochastic approximation Monte Carlo algorithm as the computational tool to solve the problem. Under the Bayesian framework, the peak picking problem is casted as a variable selection problem. The proposed method can automatically distinguish true peaks from false ones without preprocessing the data. To the best of our knowledge, this is the first effort in the literature that tackles the peak picking problem for NMR spectrum data using Bayesian method.

  2. Fast and Ultrafast quantitative 2D NMR

    International Nuclear Information System (INIS)

    Two dimensional (2D) NMR shows a high potential for quantitative analysis of complex mixtures, as it considerably reduces spectral overlap. However, two major aspects should be considered to obtain accurate and precise results by quantitative 2D NMR. First, the peak volumes depend on a number of factors which require the use of calibration or correction strategies. Second, the quantitative performances -and therefore the application- of 2D NMR are limited by long experiment durations. However, the recent development of meticulous analytical procedures, associated with novel methodological developments, lead to repeatable and reproducible results in a reasonable time, compatible with routine analysis. This article highlights some of the most recent developments in this area, illustrated by their application to complex samples where 1D NMR fails due to spectral overlap. (authors)

  3. Introduction to NMR Quantum Information Processing

    CERN Document Server

    Laflamme, R; Cory, D G; Fortunato, E M; Havel, T F; Miquel, C; Martínez, R; Negrevergne, C; Ortiz, G; Pravia, M A; Sharf, Y; Sinha, S; Somma, R D; Viola, L

    2002-01-01

    After a general introduction to nuclear magnetic resonance (NMR), we give the basics of implementing quantum algorithms. We describe how qubits are realized and controlled with RF pulses, their internal interactions, and gradient fields. A peculiarity of NMR is that the internal interactions (given by the internal Hamiltonian) are always on. We discuss how they can be effectively turned off with the help of a standard NMR method called ``refocusing''. Liquid state NMR experiments are done at room temperature, leading to an extremely mixed (that is, nearly random) initial state. Despite this high degree of randomness, it is possible to investigate QIP because the relaxation time (the time scale over which useful signal from a computation is lost) is sufficiently long. We explain how this feature leads to the crucial ability of simulating a pure (non-random) state by using ``pseudopure'' states. We discuss how the ``answer'' provided by a computation is obtained by measurement and how this measurement differs f...

  4. NMR in the SPINE Structural Proteomics project.

    Science.gov (United States)

    Ab, E; Atkinson, A R; Banci, L; Bertini, I; Ciofi-Baffoni, S; Brunner, K; Diercks, T; Dötsch, V; Engelke, F; Folkers, G E; Griesinger, C; Gronwald, W; Günther, U; Habeck, M; de Jong, R N; Kalbitzer, H R; Kieffer, B; Leeflang, B R; Loss, S; Luchinat, C; Marquardsen, T; Moskau, D; Neidig, K P; Nilges, M; Piccioli, M; Pierattelli, R; Rieping, W; Schippmann, T; Schwalbe, H; Travé, G; Trenner, J; Wöhnert, J; Zweckstetter, M; Kaptein, R

    2006-10-01

    This paper describes the developments, role and contributions of the NMR spectroscopy groups in the Structural Proteomics In Europe (SPINE) consortium. Focusing on the development of high-throughput (HTP) pipelines for NMR structure determinations of proteins, all aspects from sample preparation, data acquisition, data processing, data analysis to structure determination have been improved with respect to sensitivity, automation, speed, robustness and validation. Specific highlights are protonless (13)C-direct detection methods and inferential structure determinations (ISD). In addition to technological improvements, these methods have been applied to deliver over 60 NMR structures of proteins, among which are five that failed to crystallize. The inclusion of NMR spectroscopy in structural proteomics pipelines improves the success rate for protein structure determinations. PMID:17001092

  5. NMR and optical studies of piezoelectric polymers

    International Nuclear Information System (INIS)

    Progress is reported in several areas dealing with piezoelectric (electroactive) polymers (mostly vinylidene fluoride, trifluoroethylene, copolymers, PVF2) and liquid crystals. Optical studies, neutron scattering, NMR, thermal, theory and modeling were done

  6. A new laboratory approach to shale analysis using NMR relaxometry

    Science.gov (United States)

    Washburn, Kathryn E.; Birdwell, Justin E.

    2013-01-01

    Low-field nuclear magnetic resonance (LF-NMR) relaxometry is a non-invasive technique commonly used to assess hydrogen-bearing fluids in petroleum reservoir rocks. Measurements made using LF-NMR provide information on rock porosity, pore-size distributions, and in some cases, fluid types and saturations (Timur, 1967; Kenyon et al., 1986; Straley et al., 1994; Brown, 2001; Jackson, 2001; Kleinberg, 2001; Hurlimann et al., 2002). Recent improvements in LF-NMR instrument electronics have made it possible to apply methods used to measure pore fluids to assess highly viscous and even solid organic phases within reservoir rocks. T1 and T2 relaxation responses behave very differently in solids and liquids; therefore the relationship between these two modes of relaxation can be used to differentiate organic phases in rock samples or to characterize extracted organic materials. Using T1-T2 correlation data, organic components present in shales, such as kerogen and bitumen, can be examined in laboratory relaxometry measurements. In addition, implementation of a solid-echo pulse sequence to refocus T2 relaxation caused by homonuclear dipolar coupling during correlation measurements allows for improved resolution of solid-phase protons. LF-NMR measurements of T1 and T2 relaxation time distributions were carried out on raw oil shale samples from the Eocene Green River Formation and pyrolyzed samples of these shales processed by hydrous pyrolysis and techniques meant to mimic surface and in-situ retorting. Samples processed using the In Situ Simulator approach ranged from bitumen and early oil generation through to depletion of petroleum generating potential. The standard T1-T2 correlation plots revealed distinct peaks representative of solid- and liquid-like organic phases; results on the pyrolyzed shales reflect changes that occurred during thermal processing. The solid-echo T1 and T2 measurements were used to improve assessment of the solid organic phases, specifically kerogen, thermally degraded kerogen, and char. Integrated peak areas from the LF-NMR results representative of kerogen and bitumen were found to be well correlated with S1 and S2 parameters from Rock-Eval programmed pyrolysis. This study demonstrates that LFNMR relaxometry can provide a wide range of information on shales and other reservoir rocks that goes well beyond porosity and pore-fluid analysis.

  7. Frontiers of NMR in Molecular Biology

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1999-08-25

    NMR spectroscopy is expanding the horizons of structural biology by determining the structures and describing the dynamics of blobular proteins in aqueous solution, as well as other classes of proteins including membrane proteins and the polypeptides that form the aggregates diagnostic of prion and amyloid diseases. Significant results are also emerging on DNA and RNA oligomers and their complexes with proteins. This meeting focused attention on key structural questions emanating from molecular biology and how NMR spectroscopy can be used to answer them.

  8. NMR Quantum Information Processing and Entanglement

    CERN Document Server

    Laflamme, R; Negrevergne, C; Viola, L; Laflamme, Raymond; Cory, David G.; Negrevergne, Camille; Viola, Lorenza

    2001-01-01

    In this essay we discuss the issue of quantum information and recent nuclear magnetic resonance (NMR) experiments. We explain why these experiments should be regarded as quantum information processing (QIP) despite the fact that, in present liquid state NMR experiments, no entanglement is found. We comment on how these experiments contribute to the future of QIP and include a brief discussion on the origin of the power of quantum computers.

  9. Hyperpolarized Xenon for NMR and MRI Applications

    OpenAIRE

    Christopher Witte; Martin Kunth; J\\xf6rg D\\xf6pfert; Federica Rossella; Leif Schr\\xf6der

    2012-01-01

    Nuclear magnetic resonance (NMR) spectroscopy and imaging (MRI) suffer from intrinsic low sensitivity because even strong external magnetic fields of ~10 T generate only a small detectable net-magnetization of the sample at room temperature 1. Hence, most NMR and MRI applications rely on the detection of molecules at relative high concentration (e.g., water for imaging of biological tissue) or require excessive acquisition times. This limits our ability to exploit the very useful molecular sp...

  10. Spatially resolved 2D Laplace NMR

    OpenAIRE

    Zhang, Yan

    2014-01-01

    Within the past decade, 2D Laplace nuclear magnetic resonance (NMR) has been proved to be a powerful method to investigate porous materials. However, it gives information only about integral characteristics of a given sample with regard to pore-size and pore connectivity. It is therefore desirable to combine MRI with 2D-Laplace NMR to generate information about fluid transport within defined areas of a sample. Spatially resolved D-T2 correlation maps were measured for four different samples: ...

  11. Oriented solid-state NMR spectrosocpy

    DEFF Research Database (Denmark)

    Bertelsen, Kresten

    2010-01-01

    This thesis is concerned with driving forward oriented solid-state NMR spectroscopy as a viable technique for studying peptides in membrane bilayers. I will show that structural heterogeneity is an intrinsic part of the peptide/lipid system and that NMR can be used to characterize static and dynamic structural features of the peptides and its local surroundings. In fact one need to take into account the dynamical features of the system in order to correctly predict the structure from oriented so...

  12. 15N NMR spectroscopy of carbon azides

    International Nuclear Information System (INIS)

    The following triply 15N labelled azides CH3N3, C6H5N3, O2NC6H4N3, (O2N)3C6H2N3, NCN3, and (NCN3)3 were investigated by 15N NMR and partially by vibrational and 13C NMR spectroscopy. The signals of the ?- and ?-N atom show an overcrossing. 1J(15N-13C) is zero for the arylazides. (orig.)

  13. Multidimensional NMR spectroscopy in a single scan.

    Science.gov (United States)

    Gal, Maayan; Frydman, Lucio

    2015-11-01

    Multidimensional NMR has become one of the most widespread spectroscopic tools available to study diverse structural and functional aspects of organic and biomolecules. A main feature of multidimensional NMR is the relatively long acquisition times that these experiments demand. For decades, scientists have been working on a variety of alternatives that would enable NMR to overcome this limitation, and deliver its data in shorter acquisition times. Counting among these methodologies is the so-called ultrafast (UF) NMR approach, which in principle allows one to collect arbitrary multidimensional correlations in a single sub-second transient. By contrast to conventional acquisitions, a main feature of UF NMR is a spatiotemporal manipulation of the spins that imprints the chemical shift and/or J-coupling evolutions being sought, into a spatial pattern. Subsequent gradient-based manipulations enable the reading out of this information and its multidimensional correlation into patterns that are identical to those afforded by conventional techniques. The current review focuses on the fundamental principles of this spatiotemporal UF NMR manipulation, and on a few of the methodological extensions that this form of spectroscopy has undergone during the years. Copyright © 2015 John Wiley & Sons, Ltd. PMID:26249041

  14. A microscale protein NMR sample screening pipeline

    International Nuclear Information System (INIS)

    As part of efforts to develop improved methods for NMR protein sample preparation and structure determination, the Northeast Structural Genomics Consortium (NESG) has implemented an NMR screening pipeline for protein target selection, construct optimization, and buffer optimization, incorporating efficient microscale NMR screening of proteins using a micro-cryoprobe. The process is feasible because the newest generation probe requires only small amounts of protein, typically 30-200 ?g in 8-35 ?l volume. Extensive automation has been made possible by the combination of database tools, mechanization of key process steps, and the use of a micro-cryoprobe that gives excellent data while requiring little optimization and manual setup. In this perspective, we describe the overall process used by the NESG for screening NMR samples as part of a sample optimization process, assessing optimal construct design and solution conditions, as well as for determining protein rotational correlation times in order to assess protein oligomerization states. Database infrastructure has been developed to allow for flexible implementation of new screening protocols and harvesting of the resulting output. The NESG micro NMR screening pipeline has also been used for detergent screening of membrane proteins. Descriptions of the individual steps in the NESG NMR sample design, production, and screening pipeline are presented in the format of a standard operating procedure.

  15. Molecular mobility in Medicago truncatula seed during early stage of germination: Neutron scattering and NMR investigations

    Science.gov (United States)

    Falourd, Xavier; Natali, Francesca; Peters, Judith; Foucat, Loïc

    2014-01-01

    First hours of Medicago truncatula (MT) seeds germination were investigated using elastic incoherent neutron scattering (EINS) and nuclear magnetic resonance (NMR), to follow respectively how macromolecular motions and water mobility evolve when water permeates into the seed. From EINS results, it was shown that there is an increase in macromolecular mobility with the water uptake. Changes in NMR relaxation parameters reflected microstructural changes associated with the recovery of the metabolic processes. The EINS investigation of the effect of temperature on macromolecular motions showed that there is a relationship between the amount of water in the seeds and the effect of freezing-thawing cycle. The NMR relaxometry results obtained at 253 K allowed establishing possible link between the freezing of water molecules tightly bound to macromolecules and their drastic motion restriction around 250 K, as observed with EINS at the highest water content.

  16. Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings

    Directory of Open Access Journals (Sweden)

    Karl-Heinz Böhm

    2014-04-01

    Full Text Available We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is sufficient to even distinguish different conformers. For this purpose, benchmark calculations for fluoro(2-2Hethane in gauche and antiperiplanar conformation are carried out at the HF, MP2 and CCSD(T level of theory using basis sets ranging from double- to quadruple-zeta quality. The methodology is applied to the secondary isotope shifts for 2-fluoronorbornane in order to resolve an ambiguity in the literature on the assignment of endo- and exo-2-fluoronorbornanes with deuterium substituents in endo-3 and exo-3 positions, also yielding insight into mechanistic details of the corresponding synthesis.

  17. NMR-Based Multi Parametric Quality Control of Fruit Juices: SGF Profiling

    Directory of Open Access Journals (Sweden)

    Fang Fang

    2009-11-01

    Full Text Available With SGF Profiling™ we introduce an NMR-based screening method for the quality control of fruit juices. This method has been developed in a joint effort by Bruker BioSpin GmbH and SGF International e.V. The system is fully automated with respect to sample transfer, measurement, data analysis and reporting and is set up on an Avance 400 MHz flow-injection NMR spectrometer. For each fruit juice a multitude of parameters related to quality and authenticity are evaluated simultaneously from a single data set acquired within a few minutes. This multimarker/multi-aspect NMR screening approach features low cost-per-sample and is highly competitive with conventional and targeted fruit juice quality control methods.

  18. 63,65Cu NMR Method in a Local Field for Investigation of Copper Ore Concentrates

    Science.gov (United States)

    Gavrilenko, A. N.; Starykh, R. V.; Khabibullin, I. Kh.; Matukhin, V. L.

    2015-01-01

    To choose the most efficient method and ore beneficiation flow diagram, it is important to know physical and chemical properties of ore concentrates. The feasibility of application of the 63,65Cu nuclear magnetic resonance (NMR) method in a local field aimed at studying the properties of copper ore concentrates in the copper-iron-sulfur system is demonstrated. 63,65Cu NMR spectrum is measured in a local field for a copper concentrate sample and relaxation parameters (times T1 and T2) are obtained. The spectrum obtained was used to identify a mineral (chalcopyrite) contained in the concentrate. Based on the experimental data, comparative characteristics of natural chalcopyrite and beneficiated copper concentrate are given. The feasibility of application of the NMR method in a local field to explore mineral deposits is analyzed.

  19. The NMR study of biologically active metallated alkanol ammoinium ionic liquids

    Science.gov (United States)

    Ushakov, I. A.; Voronov, V. K.; Adamovich, S. N.; Mirskov, R. G.; Mirskova, A. N.

    2016-01-01

    The 1H, 13C, 15N, and 111Cd NMR spectra of a series of metallated alkanol ammonium ionic liquids (MAIL) series [n N(CH2CH2OH;)3M]+ · mX-, where M = Cd, Mg, Zn, Fe, Rh; X = Cl, OOCCH3, obtained in a wide range of temperatures of the studied samples, have been analyzed. It is found that, under biomimetic conditions (H2O, 25 °C), the compounds studied exist as mono- bi- and the tricyclic structures, which are in equilibrium. Shift of the equilibrium depends upon nature of a metal and effects all the parameters of the NMR spectra. Peculiarities of ligand exchange, typical for the studied compounds, have been studied in a wide range of temperatures. It is found that the NMR data can be used to control structure of the compounds formed in the course of synthesis.

  20. NMR study of hydride systems

    International Nuclear Information System (INIS)

    The hydrides of thorium (ThH2, Th4H15 and Th4D15) and the intermetallic compound system (Zr(Vsub(1-x)Cosub(x))2 and its hydrides were investigated using the nuclear magnetic resonance (NMR) technique. From the results for the thorium hydride samples it was concluded that the density of states at the Fermi level n(Esub(f)) is higher in Th4H15 than in ThH2; there is an indirect reaction between the protons and the d electrons belonging to the Th atoms in Th4H15; n(E) has a sharp structure near Esub(f). It was also found that the hydrogen diffusion mechanism changes with temperature. From the results for the intermetallic compound system conclusions were drawn concerning variations in the electronic structure, which explain the behavior of the system. In hydrogen diffusion studies in several samples it was found that Co atoms slow the diffusion rate. Quadrupole spectra obtained at low temperatures show that the H atoms preferably occupy tetrahedral sites formed by three V atoms and one Z atom. (H.K.)

  1. Early non-destructive biofouling detection in spiral wound RO Membranes using a mobile earth's field NMR

    KAUST Repository

    Fridjonsson, E.O.

    2015-04-20

    We demonstrate the use of Earth\\'s field (EF) Nuclear Magnetic Resonance (NMR) to provide early non-destructive detection of active biofouling of a commercial spiral wound reverse osmosis (RO) membrane module. The RO membrane module was actively biofouled to different extents, by the addition of biodegradable nutrients to the feed stream, as revealed by a subtle feed-channel pressure drop increase. Easily accessible EF NMR parameters (signal relaxation parameters T1, T2 and the total NMR signal modified to be sensitive to stagnant fluid only) were measured and analysed in terms of their ability to detect the onset of biofouling. The EF NMR showed that fouling near the membrane module entrance significantly distorted the flow field through the whole membrane module. The total NMR signal is shown to be suitable for non-destructive early biofouling detection of spiral wound membrane modules, it was readily deployed at high (operational) flow rates, was particularly sensitive to flow field changes due to biofouling and could be deployed at any position along the membrane module axis. In addition to providing early fouling detection, the mobile EF NMR apparatus could also be used to (i) evaluate the production process of spiral wound membrane modules, and (ii) provide an in-situ determination of module cleaning process efficiency.

  2. Parameter Estimation

    DEFF Research Database (Denmark)

    Sales-Cruz, Mauricio; Heitzig, Martina

    2011-01-01

    In this chapter the importance of parameter estimation in model development is illustrated through various applications related to reaction systems. In particular, rate constants in a reaction system are obtained through parameter estimation methods. These approaches often require the application of optimisation techniques coupled with dynamic solution of the underlying model. Linear and nonlinear approaches to parameter estimation are investigated. There is also the application of maximum likelihood principles in the estimation of parameters, as well as the use of orthogonal collocation to generate a set of algebraic equations as the basis for parameter estimation.These approaches are illustrated using estimations of kinetic constants from reaction system models.

  3. Wine analysis to check quality and authenticity by fully-automated 1H-NMR

    Directory of Open Access Journals (Sweden)

    Spraul Manfred

    2015-01-01

    Full Text Available Fully-automated high resolution 1H-NMR spectroscopy offers unique screening capabilities for food quality and safety by combining non-targeted and targeted screening in one analysis (15–20?min from acquisition to report. The advantage of high resolution 1H-NMR is its absolute reproducibility and transferability from laboratory to laboratory, which is not equaled by any other method currently used in food analysis. NMR reproducibility allows statistical investigations e.g. for detection of variety, geographical origin and adulterations, where smallest changes of many ingredients at the same time must be recorded. Reproducibility and transferability of the solutions shown are user-, instrument- and laboratory-independent. Sample prepara- tion, measurement and processing are based on strict standard operation procedures which are substantial for this fully automated solution. The non-targeted approach to the data allows detecting even unknown deviations, if they are visible in the 1H-NMR spectra of e.g. fruit juice, wine or honey. The same data acquired in high-throughput mode are also subjected to quantification of multiple compounds. This 1H-NMR methodology will shortly be introduced, then results on wine will be presented and the advantages of the solutions shown. The method has been proven on juice, honey and wine, where so far unknown frauds could be detected, while at the same time generating targeted parameters are obtained.

  4. Molecular dynamics of solid cortisol studied by NMR

    Science.gov (United States)

    Andrew, E. R.

    Polycrystalline cortisol (hydrocortisone; 11?,17?,21-trihydroxy-4-preg- nene-3,20-dione; C21H30O5) has been investigated by continuous and pulse proton NMR methods between 78 and 400 K at Larmor frequencies of 7, 25 and 60 MHz. A reduced value of second moment was found above 90 K and is ascribed to reorientation of two methyl groups. A single asymmetric minimum was found in the temperature dependence of the spin-lattice relaxation times and this also is attributed to reorientation of two methyl groups. The asymmetry suggests an asymmetric distribution of correlation times of the motion. Using the Cole-Davidson distribution, the best computer fit yields the following parameters characterizing the motion: Ea = 11?8 ± 0?1 kJ mol-1, ?0 = 4?6 ± 0?4) x 10-13s, distribution parameter ? = 0?62.

  5. Substituent effect study on experimental ¹³C NMR chemical shifts of (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives.

    Science.gov (United States)

    Kara, Yesim S

    2015-12-01

    Eleven novel (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene) diacetate derivatives were synthesized in the present study. These dihydroisoxazole derivatives were characterized by IR, (1)H NMR, (13)C NMR and elemental analyses. Their (13)C NMR spectra were measured in Deuterochloroform (CDCl3). The correlation analysis for the substituent-induced chemical shift (SCS) with Hammett substituent constant (?), inductive substituent constant (?I), different of resonance substituent constants (?R, ?R(o)) and Swain-Lupton substituent parameters (F, R) were performed using SSP (single substituent parameter), and DSP (dual substituent parameter) methods, as well as single and multiple regression analysis. From the result of regression analysis, the effect of substituent on the (13)C NMR chemical shifts was explained. PMID:26172459

  6. Use of NMR and NMR Prediction Software to Identify Components in Red Bull Energy Drinks

    Science.gov (United States)

    Simpson, Andre J.; Shirzadi, Azadeh; Burrow, Timothy E.; Dicks, Andrew P.; Lefebvre, Brent; Corrin, Tricia

    2009-01-01

    A laboratory experiment designed as part of an upper-level undergraduate analytical chemistry course is described. Students investigate two popular soft drinks (Red Bull Energy Drink and sugar-free Red Bull Energy Drink) by NMR spectroscopy. With assistance of modern NMR prediction software they identify and quantify major components in each…

  7. Nuclear magnetic resonance apparatus having semitoroidal rf coil for use in topical NMR and NMR imaging

    Science.gov (United States)

    Fukushima, Eiichi (Los Alamos, NM); Roeder, Stephen B. W. (La Mesa, CA); Assink, Roger A. (Albuquerque, NM); Gibson, Atholl A. V. (Bryan, TX)

    1986-01-01

    An improved nuclear magnetic resonance (NMR) apparatus for use in topical magnetic resonance (TMR) spectroscopy and other remote sensing NMR applications includes a semitoroidal radio-frequency (rf) coil. The semitoroidal rf coil produces an effective alternating magnetic field at a distance from the poles of the coil, so as to enable NMR measurements to be taken from selected regions inside an object, particularly including human and other living subjects. The semitoroidal rf coil is relatively insensitive to magnetic interference from metallic objects located behind the coil, thereby rendering the coil particularly suited for use in both conventional and superconducting NMR magnets. The semitoroidal NMR coil can be constructed so that it emits little or no excess rf electric field associated with the rf magnetic field, thus avoiding adverse effects due to dielectric heating of the sample or to any other interaction of the electric field with the sample.

  8. Gallium doped in armchair and zigzag models of boron phosphide nanotubes (BPNTs): A NMR study

    Science.gov (United States)

    Rezaei-Sameti, M.

    2012-09-01

    The electrical properties and NMR parameters of the pristine and Ga-doped structures of two representative (8, 0) zigzag and (4, 4) armchair of boron phosphide nanotubes (BPNTs) have been investigated. The structural geometries of above nanotubes have been allowed to relax by optimization and then the isotropic and anisotropic chemical shielding parameters (CSI and CSA) of 11B and 31P have been calculated based on DFT theory. The results reveal that the influence of Ga-doping was more significant on the geometries of the zigzag model than the armchair one. The difference of band gap energies between the pristine and Ga-doped armchair BPNTs was larger than the zigzag model. Significant differences of NMR parameters of those nuclei directly contributed to the Ga-doping atoms have been observed.

  9. Single-sided NMR tomography

    Energy Technology Data Exchange (ETDEWEB)

    Perlo, J.F.

    2006-07-01

    MRI is one of the most powerful non-invasive imaging techniques. Its main advantage arises from the diversity of contrasts that can be used to enhance the discrimination of different regions in the object. In the last years special effort has been undertaken to achieve spatial localization with open systems instead of conventional closed geometries. However, the low and strongly inhomogeneous fields generated by open magnets had precluded the use of such systems. Two crucial points had been clearly identified; methods commonly used for imaging do not work in strongly inhomogeneous fields, and the extremely poor sensitivity, which extends the experimental times to impractical limits. In this thesis both points are addressed by new developments of both hardware and methodologies. One of the main needs for improving the signal-to-noise ratio was to have an analytical or numerical method to quantify it. The well known formulation for the signal-to-noise ratio obtained by Hoult et al. is not appropriate for single-sided NMR. In chapter 2 an expression for the SNR in strongly inhomogeneous field is derived. Furthermore, this expression is the product of terms that depend separately on the magnet, the rf coil, and the spectrometer capabilities. By means of that, different magnets and rf coils are discussed in details. Moreover, a fast and accurate numerical method to calculate magnetic fields based on the analogy of a magnetic dipole and a coil is presented. The combination of these numerical tools with experimental data has shown to be a tremendously useful approach during this thesis. (orig.)

  10. Single-sided NMR tomography

    International Nuclear Information System (INIS)

    MRI is one of the most powerful non-invasive imaging techniques. Its main advantage arises from the diversity of contrasts that can be used to enhance the discrimination of different regions in the object. In the last years special effort has been undertaken to achieve spatial localization with open systems instead of conventional closed geometries. However, the low and strongly inhomogeneous fields generated by open magnets had precluded the use of such systems. Two crucial points had been clearly identified; methods commonly used for imaging do not work in strongly inhomogeneous fields, and the extremely poor sensitivity, which extends the experimental times to impractical limits. In this thesis both points are addressed by new developments of both hardware and methodologies. One of the main needs for improving the signal-to-noise ratio was to have an analytical or numerical method to quantify it. The well known formulation for the signal-to-noise ratio obtained by Hoult et al. is not appropriate for single-sided NMR. In chapter 2 an expression for the SNR in strongly inhomogeneous field is derived. Furthermore, this expression is the product of terms that depend separately on the magnet, the rf coil, and the spectrometer capabilities. By means of that, different magnets and rf coils are discussed in details. Moreover, a fast and accurate numerical method to calculate magnetic fields based on the analogy of a magnetic dipole and a coil is presented. The combination of these numerical tools with experimental data has shown to be a tremendously useful approach during this thesis. (orig.)

  11. Parameter Estimation

    DEFF Research Database (Denmark)

    Sales-Cruz, Mauricio; Heitzig, Martina; Cameron, Ian; Gani, Rafiqul

    2011-01-01

    In this chapter the importance of parameter estimation in model development is illustrated through various applications related to reaction systems. In particular, rate constants in a reaction system are obtained through parameter estimation methods. These approaches often require the application of optimisation techniques coupled with dynamic solution of the underlying model. Linear and nonlinear approaches to parameter estimation are investigated. There is also the application of maximum likel...

  12. Application of site-specific natural isotope fractionation (SNIF-NMR) of hydrogen to the characterization of European beers

    International Nuclear Information System (INIS)

    More than one hundred samples of European beers have been investigated by the new SNIF-NMR method which is based on 2H NMR at the natural abundance level and enables site-specific natural isotope fractionation factors in ethanol to be determined. The relative (R) and absolute (D/H)sub(i) parameters are shown to be characteristic of the country where the beers are brewed and the observed variations are explained in terms of cereal composition, water resource, and manufacturing processing (fermentation, yeast, temperature cycle). These new parameters find analytical and mechanistic applications in the identification of a beer and in the investigation of a fermentation process. (author)

  13. Variable-temperature NMR and conformational analysis of oenothein B

    Scientific Electronic Library Online (English)

    Suzana C., Santos; Ariadne G., Carvalho; Gilmara A. C., Fortes; Pedro H., Ferri; Anselmo E. de, Oliveira.

    2014-02-01

    Full Text Available Oenoteína B é um tanino hidrolisável dimérico com um amplo espectro de atividades biológicas, tais como antitumoral, anti-inflamatória e anti-viral. Seus espectros de ressonância magnética nuclear (RMN) à temperatura ambiente apresentam duplicações e alargamento de sinais. Experimentos de RMN uni e [...] bidimensionais a baixas temperaturas foram úteis no assinalamento de todos os sinais de hidrogênios e carbonos sem a necessidade de derivatização. A estrutura tridimensional do confôrmero mais estável foi determinada pela primeira vez através do experimento de espectroscopia de efeito nuclear Overhauser (NOESY) (-20 ºC) e cálculos computacionais usando métodos de teoria do funcional de densidade (DFT) (B3LYP/6-31G) e modelo contínuo polarizado (PCM). A conformação mais favorecida apresentou uma geometria altamente compactada e sem simetria, onde os dois grupos valoneoila mostraram diferentes parâmetros conformacionais e estabilidades. Abstract in english Oenothein B is a dimeric hydrolysable tannin with a wide range of biological activities, such as antitumour, anti-inflammatory and antiviral. Its nuclear magnetic resonance (NMR) at room temperature show duplications and broadening of signals. Experiments of 1D and 2D NMR at lower temperatures were [...] useful for the complete NMR assignments of all hydrogens and carbons. The 3D structure of the most stable conformer was determined for the first time by nuclear Overhauser effect spectroscopy (NOESY) experiment (-20 ºC) and density functional theory (DFT)(B3LYP/6-31G)/ polarizable continuum model (PCM) quantum chemical calculations. The favoured conformation showed a highly compacted geometry and a lack of symmetry, in which the two valoneoyl groups showed distinct conformational parameters and stabilities.

  14. BOOK REVIEW: NMR Imaging of Materials

    Science.gov (United States)

    Blümich, Bernhard

    2003-09-01

    Magnetic resonance imaging (MRI) of materials is a field of increasing importance. Applications extend from fundamental science like the characterization of fluid transport in porous rock, catalyst pellets and hemodialysers into various fields of engineering for process optimization and product quality control. While the results of MRI imaging are being appreciated by a growing community, the methods of imaging are far more diverse for materials applications than for medical imaging of human beings. Blümich has delivered the first book in this field. It was published in hardback three years ago and is now offered as a paperback for nearly half the price. The text provides an introduction to MRI imaging of materials covering solid-state NMR spectroscopy, imaging methods for liquid and solid samples, and unusual MRI in terms of specialized approaches to spatial resolution such as an MRI surface scanner. The book represents an excellent and thorough treatment which will help to grow research in materials MRI. Blümich developed the treatise over many years for his research students, graduates in chemistry, physics and engineering. But it may also be useful for medical students looking for a less formal discussion of solid-state NMR spectroscopy. The structure of this book is easy to perceive. The first three chapters cover an introduction, the fundamentals and methods of solid-state NMR spectroscopy. The book starts at the ground level where no previous knowledge about NMR is assumed. Chapter 4 discusses a wide variety of transformations beyond the Fourier transformation. In particular, the Hadamard transformation and the 'wavelet' transformation are missing from most related books. This chapter also includes a description of noise-correlation spectroscopy, which promises the imaging of large objects without the need for extremely powerful radio-frequency transmitters. Chapters 5 and 6 cover basic imaging methods. The following chapter about the use of relaxation and spectroscopic methods to weight or filter the spin signals represents the core of the book. This is a subject where Blümich is deeply involved with substantial contributions. The chapter includes a lot of ideas to provide MR contrast between different regions based on their mobility, diffusion, spin couplings or NMR spectra. After describing NMR imaging methods for solids with broad lines, Blümich spends time on applications in the last two chapters of the book. This part is really fun to read. It underlines the effort to bring NMR into many kinds of manufacturing. Car tyres and high-voltage cables are just two such areas. Elastomeric materials, green-state ceramics and food science represent other interesting fields of applications. This part of the book represents a personal but nevertheless extensive compilation of modern applications. As a matter of course the MOUSE is presented, a portable permanent-magnet based NMR developed by Blümich and his co-workers. Thus the book is not only of interest to NMR spectroscopists but also to people in material science and chemical engineering. The bibliography and indexing are excellent and may serve as an attractive reference source for NMR spectroscopists. The book is the first on the subject and likely to become the standard text for NMR imaging of materials as the books by Abragam, Slicher and Ernst et al are for NMR spectroscopy. The purchase of this beautiful book for people dealing with NMR spectroscopy or medical MRI is highly recommended. Ralf Ludwig

  15. Nuclear magnetic resonance (NMR): principles and applications

    International Nuclear Information System (INIS)

    The basis for the phenomenon of nuclear magnetic resonance (NMR) is the ability of certain nuclei possessing both intrinsic angular momentum or ''spin'' I and magnetic moment to absorb electromagnetic energy in the radio frequency range. In principle, there are approximately 200 nuclei which may be investigated using the NMR technique. The NMR spectrum consists of intensity peaks along an axis calibrated in terms of the steady magnetic field or the frequency of the radiofrequency electromagnetic radiation. Analysis of the number, spacing, position and intensity of the lines in an NMR spectrum consists of intensity peaks along an axis calibrated in terms of the steady magnetic field or the frequency of the radiofrequency electromagnetic radiation. Analysis of the number, spacing, position and intensity of the lines in an NMR spectrum provides a variety of qualitative and quantitative analytical applications. The most obvious applications consist of the measurements of nuclear properties, such as spin number and nuclear magnetic moment. In liquids, the fine structure of resonance spectra provides a tool for chemical identification and molecular structure analysis. Other applications include the measurements of self-diffusion coefficients, magnetic fields and field homogeneity, inter-nuclear distances, and, in some cases, the water content of biological materials. (author)

  16. Clinical trial of NMR-CT, (3)

    International Nuclear Information System (INIS)

    The present ongoing clinical study, which began last summer, utilizes an NMR-CT scanner with a resistive megnet providing a low-grade static magnetic field (0.1 Tesla). Our main purpose is to determine the potential of this type of NMR-CT system in particular its spatial and contrast resolution, and the utility of its Tl image in differential diagnosis and detection of lesions. The NMR-CT system used in this study is based on four vertical coil air-core magnets operating at about 0.1 Tesla and giving a proton resonance frequency of 4.5 MHz. Examination of patients with hepatic and pancreatic disease indicated that the NMR-CT is suitable for survey studies on solid tumors, hemangioma and cystic lesions. The NMR-CT also provided very useful Tl data. The Tl of solid tumor was found to be 300 to 500 msec; that of hemangioma was 500 to 700 msec, and that of cystic lesion was usually over 800 msec. The detection of hepatoma in the cirrhotic liver was found to be difficult in some cases because of the similarity of their spin-lattice relaxation times and the small degree of contrast between tumor and cirrhotic liver parenchyma. Differential diagnosis of solid tumor, hemangioma, and cystic disease can be performed through reference to their discrete Tl values. The borders of these lesions are apparently clearer than with X-ray CT imaging. (author)

  17. NMR spectra simulation for quantum computing

    International Nuclear Information System (INIS)

    Full text: Pulse NMR is one of the most serious candidates as an experimental technique for implementing quantum algorithms. To the present date, this technique is in fact the only one where full demonstrations of quantum algorithms implementations have been carried out, in spite of various technical difficulties. On NMR quantum computers, gates and subroutines are encoded as radiofrequency pulse sequences. A 'program output' is read directly on the measured spectra. On this work we simulate NMR spectra and show their evolution during algorithms implementations for two and three qubits systems. We will focus on Grover search, Quantum Fourier Transform, Shor factorization and Teleportation algorithms. Calculated spectra are compared to experimental data extracted from the literature. The main difficulties associated to the use of NMR to quantum computing, such as the exponential decrease of the signal upon increasing the number of qubits could, in principle, be partially removed by using ferromagnetic materials. However, broad NMR linewidths in these materials can mask logical operation. Some simulations are also presented to illustrate this point. (author)

  18. Structural fidelity and NMR relaxation analysis in a prototype RNA hairpin.

    Science.gov (United States)

    Giamba?u, George M; York, Darrin M; Case, David A

    2015-05-01

    RNA hairpins are widespread and very stable motifs that contribute decisively to RNA folding and biological function. The GTP1G2C3A4C5U6U7C8G9G10U11G12C13C14 construct (with a central UUCG tetraloop) has been extensively studied by solution NMR, and offers and excellent opportunity to evaluate the structure and dynamical description afforded by molecular dynamics (MD) simulations. Here, we compare average structural parameters and NMR relaxation rates estimated from a series of multiple independent explicit solvent MD simulations using the two most recent RNA AMBER force fields (ff99 and ff10). Predicted overall tumbling times are ?20% faster than those inferred from analysis of NMR data and follow the same trend when temperature and ionic strength is varied. The Watson-Crick stem and the "canonical" UUCG loop structure are maintained in most simulations including the characteristic syn conformation along the glycosidic bond of G9, although some key hydrogen bonds in the loop are partially disrupted. Our analysis pinpoints G9-G10 backbone conformations as a locus of discrepancies between experiment and simulation. In general the results for the more recent force-field parameters (ff10) are closer to experiment than those for the older ones (ff99). This work provides a comprehensive and detailed comparison of state of the art MD simulations against a wide variety of solution NMR measurements. PMID:25805858

  19. A modularized pulse programmer for NMR spectroscopy

    International Nuclear Information System (INIS)

    A modularized pulse programmer for a NMR spectrometer is described. It consists of a networked PCI-104 single-board computer and a field programmable gate array (FPGA). The PCI-104 is dedicated to translate the pulse sequence elements from the host computer into 48-bit binary words and download these words to the FPGA, while the FPGA functions as a sequencer to execute these binary words. High-resolution NMR spectra obtained on a home-built spectrometer with four pulse programmers working concurrently demonstrate the effectiveness of the pulse programmer. Advantages of the module include (1) once designed it can be duplicated and used to construct a scalable NMR/MRI system with multiple transmitter and receiver channels, (2) it is a totally programmable system in which all specific applications are determined by software, and (3) it provides enough reserve for possible new pulse sequences

  20. Muscular pathology: echographic and NMR imaging aspects

    International Nuclear Information System (INIS)

    A comparison of echographic techniques and NMR imaging has been done for the diagnosis of muscular trauma and tumor pathologies. In traumatic pathology, the echographic analysis allows to determine the complete assessment of recent muscular injuries. NMR imaging can be used in granuloma or fibrous callosity appreciation and for the analysis of deep injury (muscles and muscles-tendon junctions) and of muscular aponeurosis. Echography must be used together with color coding Doppler technique in the diagnosis of tumor pathology and for the study of slow fluxes. The recently available energy Doppler technique seems to be powerful in the study of vascularization of small expansive formations, but their extension to adjacent bone or tissue can only be appreciated using NMR imaging. (J.S.)

  1. Characterization by NMR of ozonized methyl linoleate

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, Maritza F. [National Center for Scientific Research, Havana (Cuba). Ozone Research Center. Dept. of Ozonized Substances]. E-mail: maritza.diaz@cnic.edu.cu; Gavin, Jose A. [University of the Laguna, Tenerife (Spain)

    2007-07-01

    In the present study ozonized methyl linoleate with peroxide index of 1,800 mmol-equiv kg{sup -1} was chemically characterized. Ozonation of methyl linoleate produced hydroperoxides, ozonides and aldehydes which were identified by {sup 1}H and {sup 13}C NMR two-dimensional. The standard methyl linoleate and ozonized methyl linoleate shown very similar {sup 1}H NMR spectra except for the signals at {delta} 9.7 and {delta} 9.6 that correspond to aldehydic hydrogen, {delta} 5.7 and {delta} 5.5 (olefinic signals from hydroperoxides) and {delta} 5.2 ppm (multiplet from ozonides methynic hydrogen). Other resonance assignments are based on the connectivities provided by the hydrogen scalar coupling constants. These results indicate that NMR spectroscopy can provide valuable information about the amount of formed oxygenated compounds in the ozonized methyl linoleate in order to use it to follow up ozone therapy and chemistry of ozonized vegetable oil. (author)

  2. Handbook of tritium NMR spectroscopy and applications

    International Nuclear Information System (INIS)

    Following a brief introduction, highlighting the importance of 3H nmr spectroscopy for tritium tracer studies, Chapter 1 deals with the theory of the method, the interpretation of spectra and other experimental aspects, emphasizing the importance of careful sample preparation and the special relationship of 3H nmr spectral detail to the wealth of published data for proton spectra. Chapter 2 reviews the current methods for labelling compounds with tritium and the relationship of observed patterns of labelling to these methods. Chapter 3 describes applications of 3H nmr spectroscopy to research in the life sciences which illustrate the power of the technique. Studies employing this analytical tool have revealed numerous interesting and indeed unexpected results in the behaviour of tritium atoms in labelled molecules. These studies have included applications of tritiated compounds in analytical and biochemical problems, in problems of catalysis and reaction mechanisms, and in other areas of scientific research. (author)

  3. Tailoring broadband inversion pulses for MAS Solid state NMR

    Energy Technology Data Exchange (ETDEWEB)

    Riedel, Kerstin; Herbst, Christian; Leppert, Joerg; Ohlenschlaeger, Oliver; Goerlach, Matthias; Ramachandran, Ramadurai [Fritz Lipmann Institute, Research group-Molecular Biophysics/NMR spectroscopy, Leibniz Institute for Age Research (Germany)], E-mail: raman@fli-leibniz.de

    2006-08-15

    A simple approach is demonstrated for designing optimised broadband inversion pulses for MAS solid state NMR studies of biological systems. The method involves a two step numerical optimisation procedure and takes into account experimental requirements such as the pulse length, resonance offset range and extent of H{sub 1} inhomogeneity compensation needed. A simulated annealing protocol is used initially to find appropriate values for the parameters that define the well known tanh/tan adiabatic pulse such that a satisfactory spin inversion is achieved with minimum RF field strength. This information is then used in the subsequent stage of refinement where the RF pulse characteristics are further tailored via a local optimisation procedure without imposing any restrictions on the amplitude and frequency modulation profiles. We demonstrate that this approach constitutes a generally applicable tool for obtaining pulses with good inversion characteristics. At moderate MAS frequencies the efficacy of the method is experimentally demonstrated for generating double-quantum NMR spectra via the zero-quantum dipolar recoupling scheme RFDR.

  4. Tailoring broadband inversion pulses for MAS Solid state NMR

    International Nuclear Information System (INIS)

    A simple approach is demonstrated for designing optimised broadband inversion pulses for MAS solid state NMR studies of biological systems. The method involves a two step numerical optimisation procedure and takes into account experimental requirements such as the pulse length, resonance offset range and extent of H1 inhomogeneity compensation needed. A simulated annealing protocol is used initially to find appropriate values for the parameters that define the well known tanh/tan adiabatic pulse such that a satisfactory spin inversion is achieved with minimum RF field strength. This information is then used in the subsequent stage of refinement where the RF pulse characteristics are further tailored via a local optimisation procedure without imposing any restrictions on the amplitude and frequency modulation profiles. We demonstrate that this approach constitutes a generally applicable tool for obtaining pulses with good inversion characteristics. At moderate MAS frequencies the efficacy of the method is experimentally demonstrated for generating double-quantum NMR spectra via the zero-quantum dipolar recoupling scheme RFDR

  5. NMR-based metabolomics of mammalian cell and tissue cultures

    International Nuclear Information System (INIS)

    NMR spectroscopy was used to evaluate growth media and the cellular metabolome in two systems of interest to biomedical research. The first of these was a Chinese hamster ovary cell line engineered to express a recombinant protein. Here, NMR spectroscopy and a quantum mechanical total line shape analysis were utilized to quantify 30 metabolites such as amino acids, Krebs cycle intermediates, activated sugars, cofactors, and others in both media and cell extracts. The impact of bioreactor scale and addition of anti-apoptotic agents to the media on the extracellular and intracellular metabolome indicated changes in metabolic pathways of energy utilization. These results shed light into culture parameters that can be manipulated to optimize growth and protein production. Second, metabolomic analysis was performed on the superfusion media in a common model used for drug metabolism and toxicology studies, in vitro liver slices. In this study, it is demonstrated that two of the 48 standard media components, choline and histidine are depleted at a faster rate than many other nutrients. Augmenting the starting media with extra choline and histidine improves the long-term liver slice viability as measured by higher tissues levels of lactate dehydrogenase (LDH), glutathione and ATP, as well as lower LDH levels in the media at time points out to 94 h after initiation of incubation. In both models, media components and cellular metabolites are measured over time and correlated with currently accepted endpoint measures.

  6. NMR-based metabolomics of mammalian cell and tissue cultures

    Energy Technology Data Exchange (ETDEWEB)

    Aranibar, Nelly; Borys, Michael; Mackin, Nancy A.; Ly, Van; Abu-Absi, Nicholas; Abu-Absi, Susan [Bristol-Myers Squibb Company (United States); Niemitz, Matthias [PERCH Solutions Ltd. (Finland); Schilling, Bernhard; Li, Zheng Jian; Brock, Barry; Russell, Reb J.; Tymiak, Adrienne; Reily, Michael D., E-mail: michael.reily@bms.com [Bristol-Myers Squibb Company (United States)

    2011-04-15

    NMR spectroscopy was used to evaluate growth media and the cellular metabolome in two systems of interest to biomedical research. The first of these was a Chinese hamster ovary cell line engineered to express a recombinant protein. Here, NMR spectroscopy and a quantum mechanical total line shape analysis were utilized to quantify 30 metabolites such as amino acids, Krebs cycle intermediates, activated sugars, cofactors, and others in both media and cell extracts. The impact of bioreactor scale and addition of anti-apoptotic agents to the media on the extracellular and intracellular metabolome indicated changes in metabolic pathways of energy utilization. These results shed light into culture parameters that can be manipulated to optimize growth and protein production. Second, metabolomic analysis was performed on the superfusion media in a common model used for drug metabolism and toxicology studies, in vitro liver slices. In this study, it is demonstrated that two of the 48 standard media components, choline and histidine are depleted at a faster rate than many other nutrients. Augmenting the starting media with extra choline and histidine improves the long-term liver slice viability as measured by higher tissues levels of lactate dehydrogenase (LDH), glutathione and ATP, as well as lower LDH levels in the media at time points out to 94 h after initiation of incubation. In both models, media components and cellular metabolites are measured over time and correlated with currently accepted endpoint measures.

  7. 25Mg NMR site analysis in metals and intermetallics.

    Science.gov (United States)

    Bastow, T J; Celotto, S

    2009-07-01

    Nuclear magnetic resonance (NMR) of the low abundance and low gyromagnetic ratio isotope (25)Mg, I=5/2, 2.606MHz/T, 10% abundant, is shown here to provide an informative probe for phase identification, site symmetry and site multiplicity of the intermetallic compounds which occur as strengthening precipitate phases in lightweight alloys. The intermetallics discussed here, Mg(17)Al(12), MgZn(2), Mg(2)Al(3) and Al(2)CuMg, are the final equilibrium precipitate phases in a number of Mg- and Al-based heat-treatable alloys. The (25)Mg spectra of Mg in Al-10at%Mg alloy show the progressive precipitation of Mg(2)Al(3) from Mg in solid solution as a function of annealing time at 150 degrees C. Also reported are (25)Mg spectra for CuMg(2), Mg(44)Al(15)Zn(41) and Mg(2)Sn, along with the counter atom (67)Zn and (63)Cu NMR spectra for MgZn(2) and CuMg(2). All spectra are simulated to determine nuclear interaction parameters and confirm site occupancy. PMID:19307108

  8. Fast multidimensional NMR spectroscopy for sparse spectra.

    Science.gov (United States)

    Merhej, Dany; Ratiney, Hélène; Diab, Chaouki; Khalil, Mohamad; Sdika, Michaël; Prost, Rémy

    2014-06-01

    Multidimensional NMR spectroscopy is widely used for studies of molecular and biomolecular structure. A major disadvantage of multidimensional NMR is the long acquisition time which, regardless of sensitivity considerations, may be needed to obtain the final multidimensional frequency domain coefficients. In this article, a method for under-sampling multidimensional NMR acquisition of sparse spectra is presented. The approach is presented in the case of two-dimensional NMR acquisitions. It relies on prior knowledge about the support in the two-dimensional frequency domain to recover an over-determined system from the under-determined system induced in the linear acquisition model when under-sampled acquisitions are performed. This over-determined system can then be solved with linear least squares. The prior knowledge is obtained efficiently at a low cost from the one-dimensional NMR acquisition, which is generally acquired as a first step in multidimensional NMR. If this one-dimensional acquisition is intrinsically sparse, it is possible to reconstruct the corresponding two-dimensional acquisition from far fewer observations than those imposed by the Nyquist criterion, and subsequently to reduce the acquisition time. Further improvements are obtained by optimizing the sampling procedure for the least-squares reconstruction using the sequential backward selection algorithm. Theoretical and experimental results are given in the case of a traditional acquisition scheme, which demonstrate reliable and fast reconstructions with acceleration factors in the range 3-6. The proposed method outperforms the CS methods (OMP, L1) in terms of the reconstruction performance, implementation and computation time. The approach can be easily extended to higher dimensions and spectroscopic imaging. PMID:24664959

  9. 13C NMR Metabolomics: INADEQUATE Network Analysis

    Science.gov (United States)

    Clendinen, Chaevien S.; Pasquel, Christian; Ajredini, Ramadan; Edison, Arthur S.

    2015-01-01

    The many advantages of 13C NMR are often overshadowed by its intrinsically low sensitivity. Given that carbon makes up the backbone of most biologically relevant molecules, 13C NMR offers a straightforward measurement of these compounds. Two-dimensional 13C-13C correlation experiments like INADEQUATE (incredible natural abundance double quantum transfer experiment) are ideal for the structural elucidation of natural products and have great but untapped potential for metabolomics analysis. We demonstrate a new and semi-automated approach called INETA (INADEQUATE network analysis) for the untargeted analysis of INADEQUATE datasets using an in silico INADEQUATE database. We demonstrate this approach using isotopically labeled Caenorhabditis elegans mixtures. PMID:25932900

  10. NMR detection with an atomic magnetometer

    OpenAIRE

    Savukov, I. M.; Romalis, M. V.

    2004-01-01

    We demonstrate detection of NMR signals using a non-cryogenic atomic magnetometer and describe several novel applications of this technique. A water free induction decay (FID) signal in a 0.5 $\\mu$T field is detected using a spin-exchange-relaxation-free K magnetometer and the possibility of using a multi-channel magnetometer for 3-D MRI requiring only a single FID signal is described. We also demonstrate detection of less than $10^{13}$ $^{129}$Xe atoms whose NMR signal is ...

  11. NMR studies of single crystal chromium diboride

    International Nuclear Information System (INIS)

    We report 11B NMR studies of a single crystal CrB2. From the temperature dependence of the Fourier-transformed NMR spectra in the paramagnetic state, the hyperfine coupling constants are estimated to be ACr-B = -0.64,-0.74 and -0.71kOe/?B for H parallel c, H parallel a and H parallel [210], respectively. In the magnetically ordered state, the spectra in H parallel a and H parallel [210] consist of superposition of a broad hump and five peaks, which correspond to the incommensurate and commensurate spin structures

  12. “In-plant” NMR: Analysis of the Intact Plant Vesicularia dubyana by High Resolution NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Viktor P. Kutyshenko

    2015-03-01

    Full Text Available We present here the concept of “in-plant” NMR and show that high-resolution NMR spectroscopy is suitable for the analysis of intact plants and can be used to follow the changes in the intraorganismal molecular composition over long time periods. The NMR-based analysis of the effect of different concentrations of heavy water on the aquatic plant Vesicularia dubyana revealed that due to the presence of specific adaptive mechanisms this plant can sustain the presence of up to 85% of D2O. However, it dies in 100% heavy water.

  13. THE ROLE OF SUPERCONDUCTING MAGNETS IN NMR MEDICAL IMAGING

    OpenAIRE

    GREEN, M; Singer, J

    1984-01-01

    Modern medicine has become dependent on x-rays and various imaging techniques for the diagnosis of diseases. Within the last five yers, an imaging technique which uses NMR (Nuclear Magnetic Resonance) has been developed. NMR imaging will produce detailed pictures of soft tissues without the use of dangerous ionizing radiation. NMR imaging can be particularly useful for the detection of cancer and certain cardiovascular diseases. NMR imaging may well provide the first large-scale use of superc...

  14. Solid-state NMR of proteins sedimented by ultracentrifugation

    OpenAIRE

    2011-01-01

    Relatively large proteins in solution, spun in NMR rotors for solid samples at typical ultracentrifugation speeds, sediment at the rotor wall. The sedimented proteins provide high-quality solid-state-like NMR spectra suitable for structural investigation. The proteins fully revert to the native solution state when spinning is stopped, allowing one to study them in both conditions. Transiently sedimented proteins can be considered a novel phase as far as NMR is concerned. NMR of transiently se...

  15. 59Co NMR evidence for charge and orbital order in the kagome like structure of Na2/3CoO2

    OpenAIRE

    Mukhamedshin, I. R.; Alloul, H.

    2011-01-01

    We report a complete set of $^{59}$Co NMR data taken on the $x=2/3$ phase of sodium cobaltates Na$_{x}$CoO$_{2}$, for which we have formerly established the in plane Na ordering and its three dimensional stacking from a combination of symmetry arguments taken from Na and Co NQR/NMR data. Here we resolve all the parameters of the Zeeman and quadrupolar Hamiltonians for all cobalt sites in the unit cell and report the temperature dependencies of the NMR shift and spin lattice ...

  16. Constraining 17O and 27Al NMR spectra of high-pressure crystals and glasses: New data for jadeite, pyrope, grossular, and mullite

    Science.gov (United States)

    Kelsey, K.E.; Stebbins, J.F.; Du, L.-S.; Hankins, B.

    2007-01-01

    The 17O NMR spectra of glasses quenched from melts at high pressure are often difficult to interpret due to overlapping peaks and lack of crystalline model compounds. High-pressure aluminosilicate glasses often contain significant amounts of [5]Al and [6]Al, thus these high-pressure glasses must contain oxygen bonded to high-coordinated aluminum. The 17O NMR parameters for the minerals jadeite, pyrope, grossular, and mullite are presented to assist interpretation of glass spectra and to help test quantum chemical calculations. The 17O NMR parameters for jadeite and grossular support previous peak assignments of oxygen bonded to Si and high-coordinated Al in high-pressure glasses as well as quantum chemical calculations. The oxygen tricluster in mullite is very similar to the previously observed tricluster in grossite (CaAl4 O7) and suspected triclusters in glasses. We also present 27Al NMR spectra for pyrope, grossular, and mullite.

  17. Solution conformation and dynamics of a tetrasaccharide related to the LewisX antigen deduced by NMR relaxation measurements

    International Nuclear Information System (INIS)

    1H-NMR cross-relaxation rates and nonselective longitudinal relaxation times have been obtained at two magnetic fields (7.0 and 11.8 T) and at a variety of temperatures for the branched tetrasaccharide methyl 3-O-?-N-acetyl-galactosaminyl-?-galactopyranosyl-(1?4)[3-O-?-fucosyl] -glucopyranoside (1), an inhibitor of astrocyte growth. In addition, 13C-NMR relaxation data have also been recorded at both fields. The 1H-NMR relaxation data have been interpreted using different motional models to obtain proton-proton correlation times. The results indicate that the GalNAc and Fuc rings display more extensive local motion than the two inner Glc and Gal moieties, since those present significantly shorter local correlation times. The13C-NMR relaxation parameters have been interpreted in terms of the Lipari-Szabo model-free approach. Thus, order parameters and internal motion correlation times have been deduced. As obtained for the1H-NMR relaxation data, the two outer residues possess smaller order parameters than the two inner rings. Internal correlation times are in the order of 100 ps. The hydroxymethyl groups have also different behaviour,with the exocyclic carbon on the glucopyranoside unit showing the highestS2. Molecular dynamics simulations using a solvated system have also been performed and internal motion correlation functions have been deduced from these calculations. Order parameters and interproton distances have been compared to those inferred from the NMR measurements. The obtained results are in fair agreement with the experimental data

  18. Solution conformation and dynamics of a tetrasaccharide related to the Lewis{sup X} antigen deduced by NMR relaxation measurements

    Energy Technology Data Exchange (ETDEWEB)

    Poveda, Ana [Universidad Autonoma de Madrid, Servicio Interdepartamental de Investigacion (Spain); Asensio, Juan Luis; Martin-Pastor, Manuel; Jimenez-Barbero, Jesus [Instituto de Quimica Organica, CSIC, Grupo de Carbohidratos (Spain)

    1997-07-15

    {sup 1}H-NMR cross-relaxation rates and nonselective longitudinal relaxation times have been obtained at two magnetic fields (7.0 and 11.8 T) and at a variety of temperatures for the branched tetrasaccharide methyl 3-O-{alpha}-N-acetyl-galactosaminyl-{beta}-galactopyranosyl-(1{sup {yields}}4)[3-O-{alpha}-fucosyl] -glucopyranoside (1), an inhibitor of astrocyte growth. In addition, {sup 13}C-NMR relaxation data have also been recorded at both fields. The {sup 1}H-NMR relaxation data have been interpreted using different motional models to obtain proton-proton correlation times. The results indicate that the GalNAc and Fuc rings display more extensive local motion than the two inner Glc and Gal moieties, since those present significantly shorter local correlation times. The{sup 13}C-NMR relaxation parameters have been interpreted in terms of the Lipari-Szabo model-free approach. Thus, order parameters and internal motion correlation times have been deduced. As obtained for the{sup 1}H-NMR relaxation data, the two outer residues possess smaller order parameters than the two inner rings. Internal correlation times are in the order of 100 ps. The hydroxymethyl groups have also different behaviour,with the exocyclic carbon on the glucopyranoside unit showing the highestS{sup 2}. Molecular dynamics simulations using a solvated system have also been performed and internal motion correlation functions have been deduced from these calculations. Order parameters and interproton distances have been compared to those inferred from the NMR measurements. The obtained results are in fair agreement with the experimental data.

  19. Compression of NMR data. Application to two-dimensional NMR spectroscopy and imaging

    Science.gov (United States)

    Zolnai, Zsolt; Macura, Slobodan; Markley, John L.

    The important information in a high-resolution two-dimensional NMR spectrum or 2D NMR image is localized in a small fraction of the overall data block. Hence data files should be subject to compression by suitable manipulation. We propose two methods for data compression: elimination of background noise and logarithmic scaling of the data. By combining the two methods, one can obtain a compression factor of 30 or more without significant loss of spectral information content. The method is particularly suitable for the storage of massive data sets. One or more two-dimensional spectra can be reduced and stored on one floppy disk. These methods and their versatility are demonstrated via compression of two-dimensional NMR spectra of a small protein (turkey ovomucoid third domain) and via compression of the NMR image of a phantom.

  20. Crystallinity and compositional changes in carbonated apatites: Evidence from {sup 31}P solid-state NMR, Raman, and AFM analysis

    Energy Technology Data Exchange (ETDEWEB)

    McElderry, John-David P.; Zhu, Peizhi [Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Mroue, Kamal H. [Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Department of Biophysics, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Xu, Jiadi [Department of Biophysics, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Pavan, Barbara [Department of Chemistry and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI 48859 (United States); Fang, Ming [Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Zhao, Guisheng; McNerny, Erin; Kohn, David H.; Franceschi, Renny T. [School of Dentistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Holl, Mark M.Banaszak [Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Tecklenburg, Mary M.J., E-mail: mary.tecklenburg@cmich.edu [Department of Chemistry and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI 48859 (United States); Ramamoorthy, Ayyalusamy [Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Department of Biophysics, University of Michigan, Ann Arbor, MI 48109-1055 (United States); Morris, Michael D. [Department of Chemistry, University of Michigan, Ann Arbor, MI 48109-1055 (United States)

    2013-10-15

    Solid-state (magic-angle spinning) NMR spectroscopy is a useful tool for obtaining structural information on bone organic and mineral components and synthetic model minerals at the atomic-level. Raman and {sup 31}P NMR spectral parameters were investigated in a series of synthetic B-type carbonated apatites (CAps). Inverse {sup 31}P NMR linewidth and inverse Raman PO{sub 4}{sup 3?}?{sub 1} bandwidth were both correlated with powder XRD c-axis crystallinity over the 0.3–10.3 wt% CO{sub 3}{sup 2?} range investigated. Comparison with bone powder crystallinities showed agreement with values predicted by NMR and Raman calibration curves. Carbonate content was divided into two domains by the {sup 31}P NMR chemical shift frequency and the Raman phosphate ?{sub 1} band position. These parameters remain stable except for an abrupt transition at 6.5 wt% carbonate, a composition which corresponds to an average of one carbonate per unit cell. This near-binary distribution of spectroscopic properties was also found in AFM-measured particle sizes and Ca/P molar ratios by elemental analysis. We propose that this transition differentiates between two charge-balancing ion-loss mechanisms as measured by Ca/P ratios. These results define a criterion for spectroscopic characterization of B-type carbonate substitution in apatitic minerals. - Graphical abstract: Carbonated apatite shows an abrupt change in spectral (NMR, Raman) and morphological (AFM) properties at a composition of about one carbonate substitution per unit cell. Display Omitted - Highlights: • Crystallinity (XRD), particle size (AFM) of carbonated apatites and bone mineral. • Linear relationships among crystallinity, {sup 31}P NMR and Raman inverse bandwidths. • Low and high carbonated apatites use different charge-balancing ion-loss mechanism.

  1. Crystallinity and compositional changes in carbonated apatites: Evidence from 31P solid-state NMR, Raman, and AFM analysis

    International Nuclear Information System (INIS)

    Solid-state (magic-angle spinning) NMR spectroscopy is a useful tool for obtaining structural information on bone organic and mineral components and synthetic model minerals at the atomic-level. Raman and 31P NMR spectral parameters were investigated in a series of synthetic B-type carbonated apatites (CAps). Inverse 31P NMR linewidth and inverse Raman PO43??1 bandwidth were both correlated with powder XRD c-axis crystallinity over the 0.3–10.3 wt% CO32? range investigated. Comparison with bone powder crystallinities showed agreement with values predicted by NMR and Raman calibration curves. Carbonate content was divided into two domains by the 31P NMR chemical shift frequency and the Raman phosphate ?1 band position. These parameters remain stable except for an abrupt transition at 6.5 wt% carbonate, a composition which corresponds to an average of one carbonate per unit cell. This near-binary distribution of spectroscopic properties was also found in AFM-measured particle sizes and Ca/P molar ratios by elemental analysis. We propose that this transition differentiates between two charge-balancing ion-loss mechanisms as measured by Ca/P ratios. These results define a criterion for spectroscopic characterization of B-type carbonate substitution in apatitic minerals. - Graphical abstract: Carbonated apatite shows an abrupt change in spectral (NMR, Raman) and morphological (AFM) properties at a composition of about one carbonate substitution per unit cell. Display Omitted - Highlights: • Crystallinity (XRD), particle size (AFM) of carbonated apatites and bone mineral. • Linear relationships among crystallinity, 31P NMR and Raman inverse bandwidths. • Low and high carbonated apatites use different charge-balancing ion-loss mechanism

  2. Clinical application and evaluation of the diagnostic significance of NMR-tomography

    International Nuclear Information System (INIS)

    Aim of the project was the clinical application and evaluation of the diagnostic significance of NMR-tomography. About 3 000 patients have been examined especially with diseases of the brain. In 75% of all cases pathological findings could be detected. A subgroup of these patients was used for comprehensive studies with regard to tissue characterization based on the calculation of relaxation time parameters. With methods of image processing and classification techniques we tried to get a clear correlation between combined NMR-parameters and human tissue types. The results show that this procedure is able to improve the detectibility and the association to finding groups and tumorgradings in certain cases. (orig./ECB) With 134 refs., 17 tabs., 86 figs

  3. Hyperfine interaction in USi3: 29Si NMR study

    International Nuclear Information System (INIS)

    The 29Si Knight shifts and nuclear spin-lattice relaxation rates (1/T1) in USi3 have been measured in the temperature range T=5-294 K. It was found that the relaxation rate was proportional to the temperature with T1T=19 (s K), while an isotropic part of the Knight shift, Kiso=0.217%, and its axial component, Kax=0.017%, were temperature independent.Whereas the macroscopic characteristics of USi3 are mainly due to uranium 5f electrons behaviour, the microscopic 29Si NMR parameters (Kiso, Kax and T1T) result from the 29Si nuclei-Si 3p electron states coupling. It occurs via the orbital and dipolar mechanisms and is responsible for a large Korringa constant enhancement. (orig.)

  4. Genetic algorithms and solid state NMR pulse sequences

    CERN Document Server

    Bechmann, Matthias; Sebald, Angelika

    2013-01-01

    The use of genetic algorithms for the optimisation of magic angle spinning NMR pulse sequences is discussed. The discussion uses as an example the optimisation of the C7 dipolar recoupling pulse sequence, aiming to achieve improved efficiency for spin systems characterised by large chemical shielding anisotropies and/or small dipolar coupling interactions. The optimised pulse sequence is found to be robust over a wide range of parameters, requires only minimal a priori knowledge of the spin system for experimental implementations with buildup rates being solely determined by the magnitude of the dipolar coupling interaction, but is found to be less broadbanded than the original C7 pulse sequence. The optimised pulse sequence breaks the synchronicity between r.f. pulses and sample spinning.

  5. Genetic algorithms and solid state NMR pulse sequences

    Science.gov (United States)

    Bechmann, Matthias; Clark, John; Sebald, Angelika

    2013-03-01

    The use of genetic algorithms for the optimisation of magic angle spinning NMR pulse sequences is discussed. The discussion uses as an example the optimisation of the C721 dipolar recoupling pulse sequence, aiming to achieve improved efficiency for spin systems characterised by large chemical shielding anisotropies and/or small dipolar coupling interactions. The optimised pulse sequence is found to be robust over a wide range of parameters, requires only minimal a priori knowledge of the spin system for experimental implementations with buildup rates being solely determined by the magnitude of the dipolar coupling interaction, but is found to be less broadbanded than the original C721 pulse sequence. The optimised pulse sequence breaks the synchronicity between r.f. pulses and sample spinning.

  6. Pulsed NMR experiments in superfluid 3He confined in aerogel

    International Nuclear Information System (INIS)

    Pulsed NMR experiments have been performed in both B and supercooled A phases of superfluid 3He in aerogel. Dependencies of spin precession frequency on tipping angle in B-phase of superfluid 3He in aerogel are found to be different for pure 3He and for the cell preplated with 4He. A sharp increase of the frequency for tipping angles greater than 104 deg. was observed in low temperature superfluid phase of 3He in 4He preplated aerogel as it is expected for the B-phase structure of the order parameter. Dependencies of the frequency on the tipping angle in supercooled A-phase are similar for both pure 3He and 4He preplated aerogel

  7. Benzhydroximic Acids - NMR Study of Trimethylsilyl Derivatives.

    Czech Academy of Sciences Publication Activity Database

    Schraml, Jan; Kví?alová, Magdalena; Soukupová, Ludmila; Blechta, Vratislav; Exner, Otto

    2000-01-01

    Ro?. 597, 1-2 (2000), s. 200-205. ISSN 0022-328X R&D Projects: GA AV ?R IAA4072605; GA MŠk LB98233 Keywords : trimethylsilyl derivatives * substituted benzhydroximic acids * NMR chemical shifts Subject RIV: CC - Organic Chemistry Impact factor: 1.632, year: 2000

  8. Strukturní charakterizace glukan? 13 C NMR spectroscopy.

    Czech Academy of Sciences Publication Activity Database

    Sp?vá?ek, Ji?í

    2005-01-01

    Ro?. 99, ?. 9 (2005), s. 668. ISSN 0009-2770. [Struktura a biologické ú?inky polysacharid? a jejich derivát?. 11.11.2005, Praha] R&D Projects: GA ?R(CZ) GA525/05/0273 Keywords : solid state 13C NMR * cellulose * chitin Subject RIV: GM - Food Processing

  9. 57Fe NMR study of manganese ferrites.

    Czech Academy of Sciences Publication Activity Database

    Chlan, V.; Procházka, V.; Št?pánková, H.; Sedlák, B.; Novák, Pavel; Šimša, Zden?k; Brabers, V.A.M.

    2008-01-01

    Ro?. 320, ?. 11 (2008), e96-e99. ISSN 0304-8853 R&D Projects: GA ?R GA202/06/0051 Institutional research plan: CEZ:AV0Z10100521 Keywords : manganate ferrites * NMR Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.283, year: 2008

  10. Hyperpolarized NMR Probes for Biological Assays

    Directory of Open Access Journals (Sweden)

    Sebastian Meier

    2014-01-01

    Full Text Available During the last decade, the development of nuclear spin polarization enhanced (hyperpolarized molecular probes has opened up new opportunities for studying the inner workings of living cells in real time. The hyperpolarized probes are produced ex situ, introduced into biological systems and detected with high sensitivity and contrast against background signals using high resolution NMR spectroscopy. A variety of natural, derivatized and designed hyperpolarized probes has emerged for diverse biological studies including assays of intracellular reaction progression, pathway kinetics, probe uptake and export, pH, redox state, reactive oxygen species, ion concentrations, drug efficacy or oncogenic signaling. These probes are readily used directly under natural conditions in biofluids and are often directly developed and optimized for cellular assays, thus leaving little doubt about their specificity and utility under biologically relevant conditions. Hyperpolarized molecular probes for biological NMR spectroscopy enable the unbiased detection of complex processes by virtue of the high spectral resolution, structural specificity and quantifiability of NMR signals. Here, we provide a survey of strategies used for the selection, design and use of hyperpolarized NMR probes in biological assays, and describe current limitations and developments.

  11. 13C NMR of tunnelling methyl groups

    Science.gov (United States)

    Detken, A.

    The dipolar interactions between the protons and the central 13C nucleus of a 13CH3 group are used to study rotational tunnelling and incoherent dynamics of such groups in molecular solids. Single-crystal 13C NMR spectra are derived for arbitrary values of the tunnel frequency upsilon t. Similarities to ESR and 2H NMR are pointed out. The method is applied to three different materials. In the hydroquinone/acetonitrile clathrate, the unique features in the 13C NMR spectra which arise from tunnelling with a tunnel frequency that is much larger than the dipolar coupling between the methyl protons and the 13C nucleus are demonstrated, and the effects of incoherent dynamics are studied. The broadening of the 13C resonances is related to the width of the quasi-elastic line in neutron scattering. Selective magnetization transfer experiments for studying slow incoherent dynamics are proposed. For the strongly hindered methyl groups of L-alanine, an upper limit for upsilon is derived from the 13C NMR spectrum. In aspirinTM (acetylsalicylic acid), incoherent reorientations dominate the spectra down to the lowest temperatures studied; their rate apparently increases with decreasing temperature below 25K.

  12. NMR in a diamond anvil cell

    Science.gov (United States)

    Lee, Sam-Hyeon; Luszczynski, K.; Norberg, R. E.; Conradi, Mark S.

    1987-03-01

    Techniques are presented for NMR measurements at high pressure in a diamond anvil cell. Two schemes of coupling radio frequency magnetic fields to the spins inside a metal gasket are described. As a demonstration of the techniques, the relaxation times T1 and T2 of methanol:ethanol solution have been measured to 52 kbar at room temperature.

  13. The bar coil for NMR tomograph

    International Nuclear Information System (INIS)

    The bar coil (bi-planar) for the NMR tomograph, designed for medical diagnostics, has been described. The tests of coil shown that it generates good homogenous magnetic field in a big volume what results in improving of the signal-to-noise ratio

  14. Novel NMR Method for Organic Aerosol Analysis.

    Czech Academy of Sciences Publication Activity Database

    Horník, Št?pán

    Prague : Institute of Chemical Process Fundamental of the CAS, v. v. i, 2015 - (Bendová, M.; Wagner, Z.), s. 20-21 ISBN 978-80-86186-70-2. [Bažant Postgraduate Conference 2015. Prague (CZ)] Institutional support: RVO:67985858 Keywords : nmr method * organic aerosol composition * analysis Subject RIV: CF - Physical ; Theoretical Chemistry

  15. Kvantitativní 31P NMR spektroskopie huminových kyselin.

    Czech Academy of Sciences Publication Activity Database

    Novák, František; Hrabal, R.; Bartošová, I.; Kal?ík, Ji?í

    2005-01-01

    Ro?. 99, - (2005), s. 236-245. ISSN 0009-2770 R&D Projects: GA ?R(CZ) GA206/02/1504 Institutional research plan: CEZ:AV0Z6066911 Keywords : 31P NMR spectroscopy * humic acids Subject RIV: EH - Ecology, Behaviour Impact factor: 0.445, year: 2005

  16. NMR analog of Bell's inequalities violation test

    International Nuclear Information System (INIS)

    In this paper, we present an analog of Bell's inequalities violation test for N qubits to be performed in a nuclear magnetic resonance (NMR) quantum computer. This can be used to simulate or predict the results for different Bell's inequality tests, with distinct configurations and a larger number of qubits. To demonstrate our scheme, we implemented a simulation of the violation of the Clauser, Horne, Shimony and Holt (CHSH) inequality using a two-qubit NMR system and compared the results to those of a photon experiment. The experimental results are well described by the quantum mechanics theory and a local realistic hidden variables model (LRHVM) that was specifically developed for NMR. That is why we refer to this experiment as a simulation of Bell's inequality violation. Our result shows explicitly how the two theories can be compatible with each other due to the detection loophole. In the last part of this work, we discuss the possibility of testing some fundamental features of quantum mechanics using NMR with highly polarized spins, where a strong discrepancy between quantum mechanics and hidden variables models can be expected

  17. NMR in the elucidation of complex structures

    International Nuclear Information System (INIS)

    The author is interested in developing ideas and procedures whereby the process of structural elucidation by means of NMR spectroscopy are considered. In this paper he demonstrates how it is possible to construct a structural elucidation argument for a reasonable complex molecule without having to invent 'candidate structures' or refer to a 'working structure'. (A.S.). 36 refs.; 6 figs

  18. Composite pulses in NMR quantum computation

    OpenAIRE

    Jones, Jonathan A.

    2009-01-01

    I describe the use of techniques based on composite rotations to combat systematic errors in quantum logic gates. Although developed and described within the context of Nuclear Magnetic Resonance (NMR) quantum computing these sequences should be applicable to other implementations of quantum computation.

  19. Method of producing images by NMR techniques

    International Nuclear Information System (INIS)

    The patent relates to methods of producing images of samples by NMR techniques. The method involves free induction signals, which are generated by gyro-magnetically excited nuclei in a sample. Fourier transformation of the signals yields the image. (U.K.)

  20. Molecular dynamics - NMR experiments and simulations.

    Czech Academy of Sciences Publication Activity Database

    Dra?ínský, Martin; Hodgkinson, P.; Kessler, Ji?í; Bou?, Petr

    Brno : Masaryk University Press, 2015 - (Sklená?, V.). s. 277-278 ISBN 978-80-210-7890-1. [EUROMAR 2015. 05.07.2015-10.07.2015, Praha] Institutional support: RVO:61388963 Keywords : molecular dynamics * NMR spectroscopy * MD simulations Subject RIV: CF - Physical ; Theoretical Chemistry

  1. Hydrate Shell Growth Measured Using NMR.

    Science.gov (United States)

    Haber, Agnes; Akhfash, Masoumeh; Loh, Charles K; Aman, Zachary M; Fridjonsson, Einar O; May, Eric F; Johns, Michael L

    2015-08-18

    Benchtop nuclear magnetic resonance (NMR) pulsed field gradient (PFG) and relaxation measurements were used to monitor the clathrate hydrate shell growth occurring in water droplets dispersed in a continuous cyclopentane phase. These techniques allowed the growth of hydrate inside the opaque exterior shell to be monitored and, hence, information about the evolution of the shell's morphology to be deduced. NMR relaxation measurements were primarily used to monitor the hydrate shell growth kinetics, while PFG NMR diffusion experiments were used to determine the nominal droplet size distribution (DSD) of the unconverted water inside the shell core. A comparison of mean droplet sizes obtained directly via PFG NMR and independently deduced from relaxation measurements showed that the assumption of the shell model-a perfect spherical core of unconverted water-for these hydrate droplet systems is correct, but only after approximately 24 h of shell growth. Initially, hydrate growth is faster and heat-transfer-limited, leading to porous shells with surface areas larger than that of spheres with equivalent volumes. Subsequently, the hydrate growth rate becomes mass-transfer-limited, and the shells become thicker, spherical, and less porous. PMID:26102311

  2. Integrated description of protein dynamics from room-temperature X-ray crystallography and NMR.

    Science.gov (United States)

    Fenwick, R Bryn; van den Bedem, Henry; Fraser, James S; Wright, Peter E

    2014-01-28

    Detailed descriptions of atomic coordinates and motions are required for an understanding of protein dynamics and their relation to molecular recognition, catalytic function, and allostery. Historically, NMR relaxation measurements have played a dominant role in the determination of the amplitudes and timescales (picosecond-nanosecond) of bond vector fluctuations, whereas high-resolution X-ray diffraction experiments can reveal the presence of and provide atomic coordinates for multiple, weakly populated substates in the protein conformational ensemble. Here we report a hybrid NMR and X-ray crystallography analysis that provides a more complete dynamic picture and a more quantitative description of the timescale and amplitude of fluctuations in atomic coordinates than is obtainable from the individual methods alone. Order parameters (S(2)) were calculated from single-conformer and multiconformer models fitted to room temperature and cryogenic X-ray diffraction data for dihydrofolate reductase. Backbone and side-chain order parameters derived from NMR relaxation experiments are in excellent agreement with those calculated from the room-temperature single-conformer and multiconformer models, showing that the picosecond timescale motions observed in solution occur also in the crystalline state. These motions are quenched in the crystal at cryogenic temperatures. The combination of NMR and X-ray crystallography in iterative refinement promises to provide an atomic resolution description of the alternate conformational substates that are sampled through picosecond to nanosecond timescale fluctuations of the protein structure. The method also provides insights into the structural heterogeneity of nonmethyl side chains, aromatic residues, and ligands, which are less commonly analyzed by NMR relaxation measurements. PMID:24474795

  3. Structural investigations on betacyanin pigments by LC NMR and 2D NMR spectroscopy.

    Science.gov (United States)

    Stintzing, Florian C; Conrad, Jürgen; Klaiber, Iris; Beifuss, Uwe; Carle, Reinhold

    2004-02-01

    Four betacyanin pigments were analysed by LC NMR and subjected to extensive NMR characterisation after isolation. Previously, low pH values were applied for NMR investigations of betalains resulting in rapid degradation of the purified substances thus preventing extensive NMR studies. Consequently, up to now only one single (13)C NMR spectrum of a betalain pigment, namely that of neobetanin (=14,15-dehydrobetanin), was available. Because of its sufficient stability under highly acidic conditions otherwise detrimental for betacyanins, this pigment remained an exemption. Since betalains are most stable in the pH range of 5-7, a new solvent system has been developed allowing improved data acquisition through improved pigment stability at near neutral pH. Thus, not only (1)H, but for the first time also partial (13)C data of betanin, isobetanin, phyllocactin and hylocerenin isolated from red-purple pitaya [Hylocereus polyrhizus (Weber) Britton & Rose, Cactaceae] could be indirectly obtained by gHSQC- and gHMQC-NMR experiments. PMID:14759534

  4. Simultaneous multinuclear NMR studies of brain metabolism

    International Nuclear Information System (INIS)

    The brain is a complex metabolic system with intricate interactions between the various metabolic pathways to provide the tight regulation necessary to maintain homeostasis. A major problem faced by investigators studying metabolic regulation in vivo, is the inability to noninvasively follow the evolution of changes in metabolite concentrations during imposed metabolic stress. The work described in this thesis develops in vivo NMR spectroscopy into a technique to simultaneously monitor levels of high energy phosphate metabolites, intracellular pH, lactate concentrations and ionic equilibria in a time resolved fashion, and applies this technique to study metabolic regulation in the brain. The basic technique involves frequency interleaved NMR data acquisition, allowing spectra from several nuclei to be acquired in the same time it would take to acquire a spectrum from a single nucleus. In order to permit such frequency time shared use of the NMR spectrometer, it is necessary to develop multiple tuned NMR probes, capable of operating at several different frequencies with high sensitivity. Probes using multiple-pole tuning networks and coupled tank circuits individually or in combination are described. Applications of double (31P, 1H) and triple 23Na, 1H, 31P) nuclear NMR to study metabolic regulation in cat brain models of hypoxic ischemia and global seizure are described. The results are consistent with regulation of oxidative metabolism in the brain in vivo by the phosphorylation ratio, a potent regulator of in vitro mitochondrial function. Measurements of the brain buffering capacity and post isochemic lactate efflux are presented. A close correlation between the transmembrane Na+ gradient and the energy state is established

  5. Squid detected NMR and MRI at ultralow fields

    Science.gov (United States)

    Clarke, John (Berkeley, CA); Pines, Alexander (Berkeley, CA); McDermott, Robert F. (Monona, WI); Trabesinger, Andreas H. (London, GB)

    2008-12-16

    Nuclear magnetic resonance (NMR) signals are detected in microtesla fields. Prepolarization in millitesla fields is followed by detection with an untuned dc superconducting quantum interference device (SQUID) magnetometer. Because the sensitivity of the SQUID is frequency independent, both signal-to-noise ratio (SNR) and spectral resolution are enhanced by detecting the NMR signal in extremely low magnetic fields, where the NMR lines become very narrow even for grossly inhomogeneous measurement fields. MRI in ultralow magnetic field is based on the NMR at ultralow fields. Gradient magnetic fields are applied, and images are constructed from the detected NMR signals.

  6. Calculations of NMR properties for sI and sII clathrate hydrates of carbon dioxide

    Science.gov (United States)

    Siuda, Pawe?; Sadlej, Joanna

    2014-03-01

    Nuclear shielding and spin-spin coupling constants (intra- and intermolecular) have been calculated for cages forming sI and sII clathrate hydrates of carbon dioxide (for all atoms of host and guest molecules). Structures of 512, 51262 and 51264 cages have been constructed using neutronographic data and DFT/B3LYP calculations conducted with HuzIII-su3 basis set for NMR parameters determination. Based on those results it is possible to discriminate between CO2 molecules residing in each type of the cage. The analysis of NMR parameters calculated for water molecules is focused on their dependence on geometry of the molecular environment. It is possible to connect changes in NMR parameters with types of H-bond patterns present in cages of hydrates and the strength of H-bonds formed. Moreover, our results show that topologically differentiable water molecules forming cages are characterized by distinct NMR parameters, for example 17O shielding constants for water molecules of different topologies differ by 1.6 and 2.1 ppm for cages 51262 and 51264, respectively. This observation could be confirmed experimentally.

  7. Inadequate-1D and dynamic NMR of mesoion 3-phenyl-1-thio-2,3,4-triazole-5-methylides

    International Nuclear Information System (INIS)

    The chemical shifts and coupling constants have been measured in series of mesoionic triazoles by means of inadequate atoms and dynamic NMR techniques. The electronic structure and other parameters of C5-C6 chemical bond in different derivatives of mesoionic 3-phenyl-1-thio-2,3,4-triazole-5 methyls have been determined

  8. NMR characterization of hydrocarbon adsorption on calcite surfaces: A first principles study

    International Nuclear Information System (INIS)

    The electronic and coordination environment of minerals surfaces, as calcite, are very difficult to characterize experimentally. This is mainly due to the fact that there are relatively few spectroscopic techniques able to detect Ca2+. Since calcite is a major constituent of sedimentary rocks in oil reservoir, a more detailed characterization of the interaction between hydrocarbon molecules and mineral surfaces is highly desirable. Here we perform a first principles study on the adsorption of hydrocarbon molecules on calcite surface (CaCO3 (101¯4)). The simulations were based on Density Functional Theory with Solid State Nuclear Magnetic Resonance (SS-NMR) calculations. The Gauge-Including Projector Augmented Wave method was used to compute mainly SS-NMR parameters for 43Ca, 13C, and 17O in calcite surface. It was possible to assign the peaks in the theoretical NMR spectra for all structures studied. Besides showing different chemical shifts for atoms located on different environments (bulk and surface) for calcite, the results also display changes on the chemical shift, mainly for Ca sites, when the hydrocarbon molecules are present. Even though the interaction of the benzene molecule with the calcite surface is weak, there is a clearly distinguishable displacement of the signal of the Ca sites over which the hydrocarbon molecule is located. A similar effect is also observed for hexane adsorption. Through NMR spectroscopy, we show that aromatic and alkane hydrocarbon molecules adsorbed on carbonate surfaces can be differentiated

  9. Molecular mobility in Medicago truncatula seed during early stage of germination: Neutron scattering and NMR investigations

    International Nuclear Information System (INIS)

    Highlights: • Neutron scattering and NMR approaches were used to characterize seed germination. • A parallel between macromolecular motions and water dynamics was established. • Freezing/thawing cycle revealed a hysteresis connected to the seed hydration level. - Abstract: First hours of Medicago truncatula (MT) seeds germination were investigated using elastic incoherent neutron scattering (EINS) and nuclear magnetic resonance (NMR), to follow respectively how macromolecular motions and water mobility evolve when water permeates into the seed. From EINS results, it was shown that there is an increase in macromolecular mobility with the water uptake. Changes in NMR relaxation parameters reflected microstructural changes associated with the recovery of the metabolic processes. The EINS investigation of the effect of temperature on macromolecular motions showed that there is a relationship between the amount of water in the seeds and the effect of freezing–thawing cycle. The NMR relaxometry results obtained at 253 K allowed establishing possible link between the freezing of water molecules tightly bound to macromolecules and their drastic motion restriction around 250 K, as observed with EINS at the highest water content

  10. Comparative study of inversion methods of three-dimensional NMR and sensitivity to fluids

    Science.gov (United States)

    Tan, Maojin; Wang, Peng; Mao, Keyu

    2014-04-01

    Three-dimensional nuclear magnetic resonance (3D NMR) logging can simultaneously measure transverse relaxation time (T2), longitudinal relaxation time (T1), and diffusion coefficient (D). These parameters can be used to distinguish fluids in the porous reservoirs. For 3D NMR logging, the relaxation mechanism and mathematical model, Fredholm equation, are introduced, and the inversion methods including Singular Value Decomposition (SVD), Butler-Reeds-Dawson (BRD), and Global Inversion (GI) methods are studied in detail, respectively. During one simulation test, multi-echo CPMG sequence activation is designed firstly, echo trains of the ideal fluid models are synthesized, then an inversion algorithm is carried on these synthetic echo trains, and finally T2-T1-D map is built. Futhermore, SVD, BRD, and GI methods are respectively applied into a same fluid model, and the computing speed and inversion accuracy are compared and analyzed. When the optimal inversion method and matrix dimention are applied, the inversion results are in good aggreement with the supposed fluid model, which indicates that the inversion method of 3D NMR is applieable for fluid typing of oil and gas reservoirs. Additionally, the forward modeling and inversion tests are made in oil-water and gas-water models, respectively, the sensitivity to the fluids in different magnetic field gradients is also examined in detail. The effect of magnetic gradient on fluid typing in 3D NMR logging is stuied and the optimal manetic gradient is choosen.

  11. Non-destructive characterization of materials by single-sided NMR

    International Nuclear Information System (INIS)

    The experiments conducted in this work demonstrate the efficiency and sensitivity of single-sided NMR for investigating macromolecular materials on large time and length scales. Elastomers can readily be characterized by unilateral NMR of protons in terms of a variety of parameters, which correlate with the overall molecular mobility. In this way information about the cross-link density, state of cure and strain, the effects of aging and product heterogeneity can obtained. For these purposes, the NMR-MOUSE was used to optimize product development and to monitor product and production quality on-line. The sensor is also suitable for nondestructive probing of the mechanical deformation in cross-linked elastomers. A special magnet design that fits a stress-strain device has been used for complementary investigation of a series of different rubber stripes during mechanical testing. The profile NMR-MOUSE was found to be a unique tool for the characterization of changes induced by the UV irradiation in natural rubber. The aging profiles were interpreted for the first time based on a novel model in which the radiation absorption coefficient depends on the depth in the sample. (orig.)

  12. Non-destructive characterization of materials by single-sided NMR

    Energy Technology Data Exchange (ETDEWEB)

    Goga, Nicolae-Octavian

    2007-08-20

    The experiments conducted in this work demonstrate the efficiency and sensitivity of single-sided NMR for investigating macromolecular materials on large time and length scales. Elastomers can readily be characterized by unilateral NMR of protons in terms of a variety of parameters, which correlate with the overall molecular mobility. In this way information about the cross-link density, state of cure and strain, the effects of aging and product heterogeneity can obtained. For these purposes, the NMR-MOUSE was used to optimize product development and to monitor product and production quality on-line. The sensor is also suitable for nondestructive probing of the mechanical deformation in cross-linked elastomers. A special magnet design that fits a stress-strain device has been used for complementary investigation of a series of different rubber stripes during mechanical testing. The profile NMR-MOUSE was found to be a unique tool for the characterization of changes induced by the UV irradiation in natural rubber. The aging profiles were interpreted for the first time based on a novel model in which the radiation absorption coefficient depends on the depth in the sample. (orig.)

  13. Molecular mobility in Medicago truncatula seed during early stage of germination: Neutron scattering and NMR investigations

    Energy Technology Data Exchange (ETDEWEB)

    Falourd, Xavier [UR1268 Biopolymères Interactions Assemblages, INRA, F-44316 Nantes (France); Natali, Francesca [CNR-IOM-OGG, c/o Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9 (France); Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9 (France); Peters, Judith [Institut Laue-Langevin, 6 rue Jules Horowitz, BP 156, 38042 Grenoble Cedex 9 (France); Université Joseph Fourier UFR PhITEM, BP 53, 38041 Grenoble Cedex 9 (France); Institut de Biologie Structurale, 41 rue Jules Horowitz, 38027 Grenoble Cedex 1 (France); Foucat, Loïc, E-mail: Loic.Foucat@nantes.inra.fr [UR1268 Biopolymères Interactions Assemblages, INRA, F-44316 Nantes (France)

    2014-01-15

    Highlights: • Neutron scattering and NMR approaches were used to characterize seed germination. • A parallel between macromolecular motions and water dynamics was established. • Freezing/thawing cycle revealed a hysteresis connected to the seed hydration level. - Abstract: First hours of Medicago truncatula (MT) seeds germination were investigated using elastic incoherent neutron scattering (EINS) and nuclear magnetic resonance (NMR), to follow respectively how macromolecular motions and water mobility evolve when water permeates into the seed. From EINS results, it was shown that there is an increase in macromolecular mobility with the water uptake. Changes in NMR relaxation parameters reflected microstructural changes associated with the recovery of the metabolic processes. The EINS investigation of the effect of temperature on macromolecular motions showed that there is a relationship between the amount of water in the seeds and the effect of freezing–thawing cycle. The NMR relaxometry results obtained at 253 K allowed establishing possible link between the freezing of water molecules tightly bound to macromolecules and their drastic motion restriction around 250 K, as observed with EINS at the highest water content.

  14. NMR imaging and spectroscopy of the mammalian central nervous system after heavy ion radiation

    International Nuclear Information System (INIS)

    NMR imaging, NMR spectroscopic, and histopathologic techniques were used to study the proton relaxation time and related biochemical changes in the central nervous system after helium beam in vivo irradiation of the rodent brain. The spectroscopic observations reported in this dissertation were made possible by development of methods for measuring the NMR parameters of the rodent brain in vivo and in vitro. The methods include (1) depth selective spectroscopy using an optimization of rf pulse energy based on a priori knowledge of N-acetyl aspartate and lipid spectra of the normal brain, (2) phase-encoded proton spectroscopy of the living rodent using a surface coil, and (3) dual aqueous and organic tissue extraction technique for spectroscopy. Radiation induced increases were observed in lipid and p-choline peaks of the proton spectrum, in vivo. Proton NMR spectroscopy measurements on brain extracts (aqueous and organic solvents) were made to observe chemical changes that could not be seen in vivo. Radiation-induced changes were observed in lactate, GABA, glutamate, and p-choline peak areas of the aqueous fraction spectra. In the organic fraction, decreases were observed in peak area ratios of the terminal-methyl peaks, the N-methyl groups of choline, and at a peak at 2.84 ppM (phosphatidyl ethanolamine and phosphatidyl serine resonances) relative to TMS. With histology and Evans blue injections, blood-brain barrier alternations were seen as early as 4 days after irradiation. 83 references, 53 figures

  15. NMR imaging and spectroscopy of the mammalian central nervous system after heavy ion radiation

    Energy Technology Data Exchange (ETDEWEB)

    Richards, T.

    1984-09-01

    NMR imaging, NMR spectroscopic, and histopathologic techniques were used to study the proton relaxation time and related biochemical changes in the central nervous system after helium beam in vivo irradiation of the rodent brain. The spectroscopic observations reported in this dissertation were made possible by development of methods for measuring the NMR parameters of the rodent brain in vivo and in vitro. The methods include (1) depth selective spectroscopy using an optimization of rf pulse energy based on a priori knowledge of N-acetyl aspartate and lipid spectra of the normal brain, (2) phase-encoded proton spectroscopy of the living rodent using a surface coil, and (3) dual aqueous and organic tissue extraction technique for spectroscopy. Radiation induced increases were observed in lipid and p-choline peaks of the proton spectrum, in vivo. Proton NMR spectroscopy measurements on brain extracts (aqueous and organic solvents) were made to observe chemical changes that could not be seen in vivo. Radiation-induced changes were observed in lactate, GABA, glutamate, and p-choline peak areas of the aqueous fraction spectra. In the organic fraction, decreases were observed in peak area ratios of the terminal-methyl peaks, the N-methyl groups of choline, and at a peak at 2.84 ppM (phosphatidyl ethanolamine and phosphatidyl serine resonances) relative to TMS. With histology and Evans blue injections, blood-brain barrier alternations were seen as early as 4 days after irradiation. 83 references, 53 figures.

  16. NMR CHARACTERIZATIONS OF PROPERTIES OF HETEROGENEOUS MEDIA

    Energy Technology Data Exchange (ETDEWEB)

    C.T. Philip Chang; Changho Choi; Jeromy T. Hollenshead; Rudi Michalak; Jack Phan; Ramon Saavedra; John C. Slattery; Jinsoo Uh; Randi Valestrand; A. Ted Watson; Song Xue

    2005-01-01

    A critical and long-standing need within the petroleum industry is the specification of suitable petrophysical properties for mathematical simulation of fluid flow in petroleum reservoirs (i.e., reservoir characterization). The development of accurate reservoir characterizations is extremely challenging. Property variations may be described on many scales, and the information available from measurements reflect different scales. In fact, experiments on laboratory core samples, well-log data, well-test data, and reservoir-production data all represent information potentially valuable to reservoir characterization, yet they all reflect information about spatial variations of properties at different scales. Nuclear magnetic resonance (NMR) spectroscopy and imaging (MRI) provide enormous potential for developing new descriptions and understandings of heterogeneous media. NMR has the rare capability to probe permeable media non-invasively, with spatial resolution, and it provides unique information about molecular motions and interactions that are sensitive to morphology. NMR well-logging provides the best opportunity ever to resolve permeability distributions within petroleum reservoirs. We develop MRI methods to determine, for the first time, spatially resolved distributions of porosity and permeability within permeable media samples that approach the intrinsic scale: the finest resolution of these macroscopic properties possible. To our knowledge, this is the first time that the permeability is actually resolved at a scale smaller than the sample. In order to do this, we have developed a robust method to determine of relaxation distributions from NMR experiments and a novel implementation and analysis of MRI experiments to determine the amount of fluid corresponding to imaging regions, which are in turn used to determine porosity and saturation distributions. We have developed a novel MRI experiment to determine velocity distributions within flowing experiments, and developed methodology using that data to determine spatially resolved permeability distributions. We investigate the use of intrinsic properties for developing improved correlations for predicting permeability from NMR well-logging data and for obtaining more accurate estimates of multiphase flow properties--the relative permeability and capillary pressure--from displacement experiments. We demonstrate the use of MRI measurements of saturation and relaxation for prediction wetting-phase relative permeability for unstable experiments. Finally, we developed an improved method for determining surface relaxivity with NMR experiments, which can provide better descriptions of permeable media microstructures and improved correlations for permeability predictions.

  17. Calculations of NMR properties for sI and sII clathrate hydrates of carbon dioxide

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • We studied the influence of a type of clathrate hydrate cage on NMR parameters of the encaged CO2. • The interaction-induced shifts of ?(17O) of CO2 form a decreasing trend from 512 through 51262 and 51264 to monomeric one. • We observed a correlation of the 1hJOH transmitted through H-bonds H?O with the strength of H-bonds. - Abstract: Nuclear shielding and spin–spin coupling constants (intra- and intermolecular) have been calculated for cages forming sI and sII clathrate hydrates of carbon dioxide (for all atoms of host and guest molecules). Structures of 512, 51262 and 51264 cages have been constructed using neutronographic data and DFT/B3LYP calculations conducted with HuzIII-su3 basis set for NMR parameters determination. Based on those results it is possible to discriminate between CO2 molecules residing in each type of the cage. The analysis of NMR parameters calculated for water molecules is focused on their dependence on geometry of the molecular environment. It is possible to connect changes in NMR parameters with types of H-bond patterns present in cages of hydrates and the strength of H-bonds formed. Moreover, our results show that topologically differentiable water molecules forming cages are characterized by distinct NMR parameters, for example 17O shielding constants for water molecules of different topologies differ by 1.6 and 2.1 ppm for cages 51262 and 51264, respectively. This observation could be confirmed experimentally

  18. Development and evaluation of a method for quantitative flow measurement in tissues by means of NMR-tomography

    International Nuclear Information System (INIS)

    Apart from the known parameters proton density, T1 and T2 the amplitude of an NMR signal is influenced by the movement of the nuclear spins. In NMR-tomography this leads to significant flow-dependent effects appearing differently in the images. Basing on these influences well-defined flow measurement can be carried out using special tomographic measuring programs. The applied phase encoding methods allow such measurements parallel to conventional imaging. Changes in perfusion of defined brain areas caused by neuronal activity were examined with this technique as well as a 2F-2D-glucose-tracer method. (orig.) With 51 refs., 19 figs

  19. On the symmetry of low-field ordered phase of PrFe4P12. 31P NMR

    International Nuclear Information System (INIS)

    We have performed 31P nuclear magnetic resonance (NMR) experiments on the filled skutterudite compound PrFe4P12 to investigate the exotic ordered phase at low temperatures and low magnetic fields. Analysis of the NMR line splitting in the ordered phase indicates that totally symmetric (?1-type) staggered magnetic multipoles are induced by magnetic fields. This is incompatible with any type of quadrupole order at zero field. We conclude that the ordered phase has broken translational symmetry with the wave vector Q=(1,0,0) but the Th point symmetry at the Pr sites is not broken by the non-magnetic ?1-type order parameter. (author)

  20. NMR-Based Diffusion Lattice Imaging

    CERN Document Server

    Laun, Frederik Bernd

    2013-01-01

    Nuclear magnetic resonance (NMR) diffusion experiments are widely employed as they yield information about structures hindering the diffusion process, e.g. about cell membranes. While it has been shown in recent articles, that these experiments can be used to determine the exact shape of closed pores averaged over a volume of interest, it is still an open question how much information can be gained in open systems. In this theoretical work, we show that the full structure information of periodic open systems is accessible. To this end, the so-called 'SEquential Rephasing by Pulsed field-gradient Encoding N Time-intervals' (SERPENT) sequence is used, which employs several diffusion weighting gradient pulses with different amplitudes. The structural information is obtained by an iterative technique relying on a Gaussian envelope model of the diffusion propagator. Two solid matrices that are surrounded by an NMR-visible medium are considered: a hexagonal lattice of cylinders and a cubic lattice of triangles.

  1. Coherence Transfer in Spatially Resolved NMR

    Directory of Open Access Journals (Sweden)

    Narayanan Chandrakumar

    2008-01-01

    Full Text Available We present an overview of some applications of coherence transfer experiments in spatially resolved NMR, with examples from imaging and volume localized spectroscopy. While the major preoccupation of spatially resolved NMR experiments is normally with the dominant component (e.g. water of heterogeneous multi-component systems, the interest in minor components (e.g. metabolites of such systems is a strong motivation to develop and apply special techniques. Unlike water, these components typically involve scalar coupled spin systems. They lend themselves therefore to investigations based on the correlated evolution of coupled spins. Specifically, we briefly describe in this contribution the spatially resolved version of multiple quantum experiments, indirect detection experiments and spin correlation experiments.

  2. Nuclear spin noise in NMR revisited

    Science.gov (United States)

    Ferrand, Guillaume; Huber, Gaspard; Luong, Michel; Desvaux, Hervé

    2015-09-01

    The theoretical shapes of nuclear spin-noise spectra in NMR are derived by considering a receiver circuit with finite preamplifier input impedance and a transmission line between the preamplifier and the probe. Using this model, it becomes possible to reproduce all observed experimental features: variation of the NMR resonance linewidth as a function of the transmission line phase, nuclear spin-noise signals appearing as a "bump" or as a "dip" superimposed on the average electronic noise level even for a spin system and probe at the same temperature, pure in-phase Lorentzian spin-noise signals exhibiting non-vanishing frequency shifts. Extensive comparisons to experimental measurements validate the model predictions, and define the conditions for obtaining pure in-phase Lorentzian-shape nuclear spin noise with a vanishing frequency shift, in other words, the conditions for simultaneously obtaining the spin-noise and frequency-shift tuning optima.

  3. An NMR study on shale wettability

    Energy Technology Data Exchange (ETDEWEB)

    Odusina, Elijah; Sondergeld, Carl; Rai, Chandra [University of Oklahoma (United States)

    2011-07-01

    In recent years, the importance of shales as unconventional gas resources has grown significantly. It is therefore important to reach a better understanding of their petrophysical properties. One of the important rock properties that is directly linked to successful hydrocarbon recovery is wettability. This paper presents a study on shale wettability using nuclear magnetic resonance (NMR) to monitor sequential imbibition of brine and oil. Due to the presence of mineralogical variations, low permeability and viscosity, and complex pore structure, the interpretation of wettability using conventional approaches becomes complex. Samples that included 21 core plugs from the Eagle Ford shale, 12 from the Barnett, 11 from the Floyd, and 10 from the Woodford shale were analyzed. The NMR study confirmed the water-wet behavior of Berea sandstone. From the study, it was seen that the Woodford shale showed more affinity for dodecane than did the other shales.

  4. NMR in hematite crystals with tin impurities

    International Nuclear Information System (INIS)

    NMR at Fe57 nuclei the domain walls of hematite crystals with 0.8 at.% tin impurities is studied by the autodyne technique. As a whole the crystals retain weak ferromagnetism down to 4.2 K, but an analysis of the temperature dependence of the NMR line shape and specific weak-ferromagnetic moment indicates that the most perfect parts of well annealed crystals go over to the antiferromagnetic state at T < 200 K. As a result of quenching, which leads to an increase of the defectiveness, almost the whole bulk of the crystal on cooling remains weakly ferromagnetic. The results show that the Morin temperature is extremely sensitive to defect distribution and internal stresses

  5. Nuclear spin noise in NMR revisited

    CERN Document Server

    Ferrand, Guillaume; Luong, Michel; Desvaux, Hervé

    2015-01-01

    The theoretical shapes of nuclear spin-noise spectra in NMR are derived by considering a receiver circuit with finite, preamplifier input impedance and a transmission line between the preamplifier and the probe. Using this model, it becomes possible to reproduce all observed experimental features: variation of the NMR resonance linewidth as a function of the transmission line phase, nuclear spin-noise signals appearing as a "bump" or as a "dip" superimposed on the average electronic noise level even for a spin system and probe at the same temperature, pure in-phase Lorentzian spin-noise signals exhibiting non-vanishing frequency shifts. Extensive comparison to experimental measurements validate the model predictions, and define the conditions for obtaining pure in-phase Lorentzian-shape nuclear spin noise with a vanishing frequency shift, in other words, the conditions for simultaneously obtaining the Spin-Noise and Frequency-Shift Tuning Optima.

  6. Contrast agents and spectroscopic probes in NMR.

    Science.gov (United States)

    Koutcher, J A; Burt, C T; Lauffer, R B; Brady, T J

    1984-04-01

    The demand for higher diagnostic specificity has led to the increased use of "foreign" agents to increase tissue contrast and/or spectroscopic sensitivity in NMR studies. The primary agents used to enhance tissue contrast in NMR imaging are paramagnetic. They cause a decrease in the proton T1 of H2O leading to enhanced signal intensity. This effect depends on the large gyromagnetic ratio of the electron, the number of unpaired electrons, the concentration of paramagnetic ions, the number of coordinated water molecules, and the rate of exchange of water. Spectroscopic enhancement has relied primarily on attempt at isotopic enrichment (usually C-13), which causes a direct increase in signal. PMID:6544819

  7. Proceedings of the symposium on new developments in NMR and conference of the National Magnetic Resonance Society

    International Nuclear Information System (INIS)

    The symposium on nuclear magnetic resonance was organised from 5-8 February 2012. A variety of topics concerned with the NMR techniques were addressed like nanoscale NMR and MRI, NMR spectroscopy, NMR in small molecules and in medicine and materials/peptides, biomolecular NMR, solid state NMR, applications on NMR in genomics etc. Papers relevant to INIS are indexed separately

  8. NMR, CT and PET in brain tumors

    International Nuclear Information System (INIS)

    In 26 patients with supratentorial brain tumors conventional brain scintigrams, CT and NMR images were made. Positron emission tomography (PET) was performed after injection of 11C-L-methionine, the retention of which is increasing with malignancy. Astrocytomas of malignancy degrees I, II-III and IV are clearly distinguishable from brain infarctions. A model for brain metabolism of 11C-L-methionine is given. (author)

  9. NMR Imaging of the honeybee brain

    OpenAIRE

    Haddad, D; Schaupp, F; Brandt, R.; G. Manz; Menzel, R.; Haase, A.

    2004-01-01

    NMR microscopy provides non-invasively distinct soft-tissue contrast in small biological samples. We were able to visualize the three-dimensional structure of the honeybee brain in its natural shape in the intact head capsule. Thus, in addition to acquiring detailed information about the shapes and volumes of the different brain compartments, we were able to show their relative orientations toward each other within the head capsule. Since the brain was lightly fixed but not dehydrated, and st...

  10. Highly flexible pulse programmer for NMR applications

    Science.gov (United States)

    Dart, J.; Burum, D. P.; Rhim, W. K.

    1980-01-01

    A pulse generator for NMR application is described. Eighteen output channels are provided to allow use in single and double resonance experiments. Complex pulse sequences may be generated by loading instructions into a 256-word by 16-bit program memory. Features of the pulse generator include programmable time delays from 0.5 micros to 1000 s, branching and looping instructions, and the ability to be loaded and operated either manually or from a PDP-11/10 computer.

  11. Advanced NMR analysis of polymers and biomolecules

    OpenAIRE

    Melian-Flamand, Claudiu

    2009-01-01

    The importance of one of the matter-investigation methods can be quantified by considering the number of Nobel awards given to a specific domain in science. Nuclear magnetic resonance has thirteen Nobel awards, the last three ones being given in the last twenty years. Over the years NMR undertook many applications, becoming one of the most versatile, non-invasive methods for investigating various states of matter. It is now a common research tool in solid state chemistry and condensed matter ...

  12. Structure of high-resolution NMR spectra

    CERN Document Server

    Corio, PL

    2012-01-01

    Structure of High-Resolution NMR Spectra provides the principles, theories, and mathematical and physical concepts of high-resolution nuclear magnetic resonance spectra.The book presents the elementary theory of magnetic resonance; the quantum mechanical theory of angular momentum; the general theory of steady state spectra; and multiple quantum transitions, double resonance and spin echo experiments.Physicists, chemists, and researchers will find the book a valuable reference text.

  13. NMR in the quantum Hall effect

    OpenAIRE

    Keshav N. Shrivastava

    2001-01-01

    We report that the rate of field sweep is important for the observation of the zeroes in the transverse resistivity in the quantum Hall effect. The resistivity also shows resonances at the nuclear magnetic resonance (NMR) frequencies when the r.f. coil is placed along the x direction. The relationship of the eigen values with the resistivity is pointed out which shows that even if the eigen values are largely corresponding to that of the single-particle, the plateau widths, ...

  14. NMR Characterizations of Properties of Heterogeneous Media

    Energy Technology Data Exchange (ETDEWEB)

    Watson, A. Ted; Phan, Jack; Uh, Jinsoo; Michalak, Rudi; Xue, Song

    2003-01-28

    The overall goal of this project was to develop reliable methods for resolving macroscopic properties important for describing the flow of one or more fluid phases in reservoirs from formation measurements. Completed the facilities to house our new NMR imager, the equipment has been delivered and installed. New experimental designs will provide for more reliable estimation of permeability distributions were evaluated. Designed and built a new core holder to incorporate one of the new experimental designs.

  15. First Principles NMR Signatures of Graphene Oxide

    OpenAIRE

    Lu, Ning; Huang, Ying; Li, Haibei; Li, Zhenyu; Yang, * Jinlong

    2010-01-01

    Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first principles $^{13}$C chemical shift calculations using the gauge including projector augmented waves (GIPAW) method, we provide a spectrum-structure connection. Chemical shift of carbon is found to be very sensitive to atomic environment, ...

  16. 3D Reconstruction of NMR Images

    Directory of Open Access Journals (Sweden)

    Peter Izak

    2007-01-01

    Full Text Available This paper introduces experiment of 3D reconstruction NMR images scanned from magnetic resonance device. There are described methods which can be used for 3D reconstruction magnetic resonance images in biomedical application. The main idea is based on marching cubes algorithm. For this task was chosen sophistication method by program Vision Assistant, which is a part of program LabVIEW.

  17. Molecular Association Studied by NMR Spectroscopy

    OpenAIRE

    Nordstierna, Lars

    2006-01-01

    This Thesis presents studies of molecular association in aqueous solution and at the liquid/solid interface. The investigated molecular systems range from self-aggregating surfactants to hydration water in contact with micelles or individual molecules. In most studies, combinations of various NMR methods were applied. These vary from simple chemical shift and intensity measurements to more elaborate self-diffusion and intermolecular cross-relaxation experiments. Non-ideal mixed micelles of fl...

  18. NMR spectroscopic measurements of diffusion in heart

    OpenAIRE

    Liess, Carsten

    1999-01-01

    ?A decrease in the apparent diffusion coefficient (ADC) of water is becoming an important tool for the detection of acute and chronic brain disorders, yet it is not known whether changes in myocardial ADCs hold similar potential. Consequently, this work determined whether the ADCs of water or intracellular metabolites could be used to show ischaemia or cell swelling in the isolated rat heart. A modified STEAM pulse sequence was designed to measure the ADCs of the 1H-NMR dete...

  19. Impurity Site NMR Relaxation in Unconventional Superconductors

    OpenAIRE

    Matsumoto, Masashige

    2000-01-01

    Impurity nuclear spin relaxation is studied theoretically. A single impurity generates a bound state localized around the impurity atom in unconventional superconductors. With increasing impurity potential, the relaxation rate $T_1^{-1}$ is reduced by the impurity potential. However, it has a peak at low temperatures due to the impurity bound state. The peak disappears at non-impurity sites. The impurity site NMR measurement detecting a local electronic structure just on the...

  20. NMR DOSY - a tool for aggregation studies?.

    Czech Academy of Sciences Publication Activity Database

    Šaman, David; Svobodová, Hana; Wimmer, Zden?k; Kolehmainen, E.

    Jyväskylä : Nanoscience Center, University of Jyväskylä, 2010. s. 54-54. [Nanoscience Days 2010 and Academy of Finland FinNano Seminar. 27.10.2010-29.10.2010, Jyväskylä] R&D Projects: GA MŠk 2B06024 Grant ostatní: AV ?R(CZ) M200380901 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50380511 Keywords : NMR DOSY * aggregation * self-assembling Subject RIV: CC - Organic Chemistry

  1. Earth's field NMR; a surface moisture detector?

    Science.gov (United States)

    Fukushima, Eiichi; Altobelli, Stephen; McDowell, Andrew; Zhang, Tongsheng

    2012-10-01

    Earth's field NMR (EFNMR), being free of magnets, would be an ideal teaching medium as well as a mobile NMR technique except for its weak S/N. The common EFNMR apparatus uses a powerful prepolarization field to enhance the spin magnetization before the experiment. We introduce a coil design geared to larger but manageable samples with sufficient sensitivity without prepolarization to move EFNMR closer to routine use and to provide an inexpensive teaching tool. Our coil consists of parallel wires spread out on a plywood to form a current sheet with the current return wires separated so they will not influence the main part of the coil assembly. The sensitive region is a relatively thin region parallel to the coil and close to it. A single turn of the coil is wound to be topologically equivalent to a figure-8. The two crossing segments in the center of a figure-8 form two of the parallel wires of the flat coil. Thus, a two-turn figure-8 has four crossing wires so its topologically equivalent coil will have four parallel wires with currents in phase. Together with the excellent sensitivity, this coil offers outstanding interference rejection because of the figure-8 geometry. An example of such a coil has 328 parallel wires covering a ˜1 meter square plywood which yields a good NMR signal from 26 liters of water spread out roughly over the area of the coil in less than one minute in a nearby park.

  2. Principles of high resolution NMR in solids

    CERN Document Server

    Mehring, Michael

    1983-01-01

    The field of Nuclear Magnetic Resonance (NMR) has developed at a fascinating pace during the last decade. It always has been an extremely valuable tool to the organic chemist by supplying molecular "finger print" spectra at the atomic level. Unfortunately the high resolution achievable in liquid solutions could not be obtained in solids and physicists and physical chemists had to live with unresolved lines open to a wealth of curve fitting procedures and a vast amount of speculations. High resolution NMR in solids seemed to be a paradoxon. Broad structure­ less lines are usually encountered when dealing with NMR in solids. Only with the recent advent of mUltiple pulse, magic angle, cross-polarization, two-dimen­ sional and multiple-quantum spectroscopy and other techniques during the last decade it became possible to resolve finer details of nuclear spin interactions in solids. I have felt that graduate students, researchers and others beginning to get involved with these techniques needed a book which trea...

  3. Agarose gels: tissue-equivalent model for irradiation studies by NMR

    International Nuclear Information System (INIS)

    Accidental overexposures and radiotherapy treatment must be able to evaluate and to control the dose absorbed by a tissue. We propose in this work to employ nuclear magnetic resonance (NMR) technique to detect effects of ionizing radiations in a tissue-equivalent model. A Fricke solution formed with ammonium ferrous sulphate in acid environment was incorporated in an Agorose gelling substance. Exposed to ionizing radiations, an oxidation transforms ferrous ions to ferric ions. Both Fe2+ and Fe3+ are paramagnetic and the spin lattice relaxation process of protons (measured by NMR) is accelerated according to the amount of Fe2+ transformed into Fe3+. Experiments were performed with ? rays of 197Ir and 60Co sources with doses in the 0 - 100 Gy range. The concentrations of Fe2+ were 0.5, 1, 1,5 and 2 mM and these solutions were incorporated in a gelling substances of 1, 2, 3 and 4% agarose. NMR experiments performed in an imaging system operating at 2 Tesla, consisted to measure longitudinal relaxation times T1 and to acquire spin echo NMR images at different Fe2+ concentrations and doses. A linear relationship between absorbed doses and the NMR parameters (TI-1 and relative image intensity) was obtained (Fig. 1 and 2). A marked decrease in longitudinal relaxation times was observed depending on the absorbed dose, on the [Fe2+] concentration, and on the irradiating source. This work had permit one to verify the existence of a dose-effect relationship between the proton relaxation times and the irradiation dose and to extend previous results to an irradiation dose range corresponding to the conditions of accidental human exposure (i.e. doses higher than 60 Gy) involving 60Co or 192Ir ? rays. (author)

  4. A spin Hamiltonian for non-relativistic electrons and their interaction with an external field

    Energy Technology Data Exchange (ETDEWEB)

    Santos, E S; Rivelino, R [Instituto de Fisica, Universidade Federal da Bahia, 40210-340, Salvador, Bahia (Brazil); De Montigny, M [Theoretical Physics Institute, University of Alberta, Edmonton, Alberta, T6G 2J1 (Canada); De Melo, G R, E-mail: esdras.santos@ufba.b, E-mail: rivelino@ufba.b, E-mail: montigny@phys.ualberta.c, E-mail: gmelo@ift.unesp.b [Instituto de Fisica Teorica, Universidade Estadual Paulista, 01140-070, Sao Paulo, SP (Brazil)

    2010-08-20

    We investigate the spin of the electron in a non-relativistic context by using the Galilean covariant Pauli-Dirac equation. From a non-relativistic Lagrangian density, we find an appropriate Dirac-like Hamiltonian in the momentum representation, which includes the spin operator in the Galilean covariant framework. Within this formalism, we show that the total angular momentum appears as a constant of motion. Additionally, we propose a non-minimal coupling that describes the Galilean interaction between an electron and the electromagnetic field. Thereby, we obtain, in a natural way, the Hamiltonian including all the essential interaction terms for the electron in a general vector field.

  5. Theory of the spin Hamiltonian of ClO2 in single crystals of silver chlorate

    International Nuclear Information System (INIS)

    The EPR of ClO2 in gamma irradiated single crystals of AgClO3 was recently observed and the g and A tensors appeared rotated with respect to each other by approximately 60 about one of the molecular axis of ClO2. This effect was studied by considering a crystal field that breaks the C/sub 2v/ symmetry of ClO2. The crystal field was estimated from a point charge model that includes the Ag+ and ClO/sub -/3 ions that are the nearest to the ClO2 fragment. This model gives a good qualitative agreement with the experimental results: It predicts the same axis and direction of rotation that were observed and a value of the angle of rotation between 0.80 and 4.40 (depending on the position of the ClO2 in the crystal lattice). In this model the g tensor is practically unaffected by the crystal fields and the orientation of the ClO2 fragment is consequently determined by the principal axis of this tensor

  6. General method of preparation of uniformly 13C, 15N-labeled DNA fragments for NMR analysis of DNA structures

    International Nuclear Information System (INIS)

    Summary13C, 15N labeling of biomolecules allows easier assignments of NMR resonances and provides a larger number of NMR parameters, which greatly improves the quality of DNA structures. However, there is no general DNA-labeling procedure, like those employed for proteins and RNAs. Here, we describe a general and widely applicable approach designed for preparation of isotopically labeled DNA fragments that can be used for NMR studies. The procedure is based on the PCR amplification of oligonucleotides in the presence of labeled deoxynucleotides triphosphates. It allows great flexibility thanks to insertion of a short DNA sequence (linker) between two repeats of DNA sequence to study. Size and sequence of the linker are designed as to create restriction sites at the junctions with DNA of interest. DNA duplex with desired sequence and size is released upon enzymatic digestion of the PCR product. The suitability of the procedure is validated through the preparation of two biological relevant DNA fragments

  7. NMR-D study of the local spin dynamics and magnetic anisotropy in different nearly monodispersed ferrite nanoparticles.

    Science.gov (United States)

    Bordonali, L; Kalaivani, T; Sabareesh, K P V; Innocenti, C; Fantechi, E; Sangregorio, C; Casula, M F; Lartigue, L; Larionova, J; Guari, Y; Corti, M; Arosio, P; Lascialfari, A

    2013-02-13

    We present a systematic experimental comparison of the superparamagnetic relaxation time constants obtained by means of dynamic magnetic measurements and (1)H-NMR relaxometry, on ferrite-based nanosystems with different composition, various core sizes and dispersed in different solvents. The application of a heuristic model for the relaxivity allowed a comparison between the reversal time of magnetization as seen by NMR and the results from the AC susceptibility experiments, and an estimation of fundamental microscopic properties. A good agreement between the NMR and AC results was found when fitting the AC data to a Vogel-Fulcher law. Key parameters obtained from the model have been exploited to evaluate the impact of the contribution from magnetic anisotropy to the relaxivity curves and estimate the minimum approach distance of the bulk solvent. PMID:23315450

  8. NMR-D study of the local spin dynamics and magnetic anisotropy in different nearly monodispersed ferrite nanoparticles

    International Nuclear Information System (INIS)

    We present a systematic experimental comparison of the superparamagnetic relaxation time constants obtained by means of dynamic magnetic measurements and 1H-NMR relaxometry, on ferrite-based nanosystems with different composition, various core sizes and dispersed in different solvents. The application of a heuristic model for the relaxivity allowed a comparison between the reversal time of magnetization as seen by NMR and the results from the AC susceptibility experiments, and an estimation of fundamental microscopic properties. A good agreement between the NMR and AC results was found when fitting the AC data to a Vogel-Fulcher law. Key parameters obtained from the model have been exploited to evaluate the impact of the contribution from magnetic anisotropy to the relaxivity curves and estimate the minimum approach distance of the bulk solvent.

  9. NMR studies of actinide carbide and nitride electronic properties

    International Nuclear Information System (INIS)

    N.M.R. studies applied to 13C and 15N in the solid solutions ThCsub(1-x)Nsub(x), UCsub(1-x)Nsub(x) and in the compounds ThCsub(1-x) and U2C3, were undertaken to study carbon and nitrogen contribution to chemical bonds and magnetism. For THORIUM MONOCARBIDE AND CARBONITRIDE: ThCsub(1-x) and ThCsub(1-x)Nsub(x), the very strong orbital contribution to the frequency shift reveals an important covalent character of the valence band 6d metal and 2p metalloid states. The ThCsub(1-x) band structure stoichiometry variation is due to 6d? metal states appearing at the Fermi level and is in-opposition to a rigid band model. A non-saturated bond mechanism is suggested. For URANIUM CARBONITRIDE: UCsub(1-x)Nsub(x), in the concentration range in which no magnetic order appears at low temperature (x2 configuration model, and show that the uranium fundamental state is non-magnetic. Nevertheless two qualitatively different behaviors exist: nitrogen concentration lower than 40%: and nitrogen concentration higher than 40%. A model is proposed to account for those domains: it relies on the 5f-2p hybridization parameter which is maximum on 2p band edge (UC) and almost nul for UN. For URANIUM SESQUICARBIDE: U2C3: the N.M.R. line observation at 4.2 K indicates a non-magnetic fundamental state although the magnetic susceptibility presents a maximum at 60 K. Spin fluctuations in 5f bands are proposed to describe the electronic properties of this compound

  10. Portable NMR systems for non destructive testing

    International Nuclear Information System (INIS)

    Nuclear Magnetic Resonance (NMR) is one of the more recent sensing technologies and has become very popular for its ability to non-invasively probe down to the molecular level the properties of many materials and living organisms. Its greatest impact has been in the areas of chemistry and medical radiology, but now it is being applied to biochemistry, structural biology, and materials science research. In the past ten years, NMR has made significant contributions to horticulture, biotechnology, chemical engineering, petroleum science and food technology and now stands on the threshold of making an impact on environmental monitoring, building technology, and security technology. Traditionally NMR/MRI is performed using laboratory or clinic based superconducting magnets, but now it is moving out into industry in the form of portable permanent magnet based systems. NMR development is being driven by advancements in electronics, computing and magnet technology and so continues to advance in capability and application. In the building industry, it is often necessary to determine the moisture content of concrete so that it can be optimally cured for strength or to know when floor coverings can be applied. Presently the only way to accurately gauge the true moisture content is to use destructive techniques. This is the method that Parrot used to generate the graph shown in figure 1. Typically the industry yardstick of a 'month per inch' is used for estimating the time required before the concrete surface can be covered, but from this data it is clear that even after a year there can still remain a significant amount of moisture. Concrete is inherently porous and so is greatly affected by the environment and the laying process methods. This makes it very difficult to make predictions based on calibrated standards. What is required is a portable instrument that can be taken to a site to non-destructively obtain the moisture content. NMR technology is now being developed for this specific application in the form of a permanent magnet based probe and an associated backpack containing the necessary signal processing, control electronics and batteries

  11. Determination of free fatty acids in pharmaceutical lipids by ¹H NMR and comparison with the classical acid value.

    Science.gov (United States)

    Skiera, Christina; Steliopoulos, Panagiotis; Kuballa, Thomas; Diehl, Bernd; Holzgrabe, Ulrike

    2014-05-01

    Indices like acid value, peroxide value, and saponification value play an important role in quality control and identification of lipids. Requirements on these parameters are given by the monographs of the European pharmacopeia. (1)H NMR spectroscopy provides a fast and simple alternative to these classical approaches. In the present work a new (1)H NMR approach to determine the acid value is described. The method was validated using a statistical approach based on a variance components model. The performance under repeatability and in-house reproducibility conditions was assessed. We applied this (1)H NMR assay to a wide range of different fatty oils. A total of 305 oil and fat samples were examined by both the classical and the NMR method. Except for hard fat, the data obtained by the two methods were in good agreement. The (1)H NMR method was adapted to analyse waxes and oleyloleat. Furthermore, the effect of solvent and in the case of castor oil the effect of the oil matrix on line broadening and chemical shift of the carboxyl group signal are discussed. PMID:23664852

  12. Solid-state NMR Studies of Al-doped and Al2O3-coated LiCoO2

    International Nuclear Information System (INIS)

    As a cathode material for commercial lithium rechargeable battery, Al-doped and Al2O3-coated LiCoO2 were structurally characterized and compared by using solid-state 7Li and 27Al magic angle spinning (MAS) NMR. The structural states of lithium and aluminum in those samples were successfully identified by calculation of NMR spectra. 7Li MAS NMR spectra of samples had shown similar features having more than three lithium sites, which were determined as quadrupole coupling constant with the same asymmetric parameter (? = 0.1); CQ = 1.10 MHz for octahedral site, and CQ = 2.97 MHz and CQ = 3.83 MHz for shoulders. 27Al MAS NMR spectra of samples, however, showed significant difference in two observed aluminum sites. In the simulation of NMR spectrum for Al2O3-coated LiCoO2, the values of CQ and ? were obtained; 4.45 MHz and ? = 0.86 for tetrahedral site and 4.31 MHz and ? = 0.81 for octahedral

  13. NMR Based Quantum Information Processing Achievements and Prospects

    CERN Document Server

    Cory, D G; Knill, E H; Viola, L; Havel, T F; Boulant, N; Boutis, G; Fortunato, E M; Lloyd, S; Martínez, R; Negrevergne, C; Pravia, M A; Sharf, Y; Teklemariam, G; Weinstein, Yu S; Zurek, W H

    2000-01-01

    Nuclear magnetic resonance (NMR) provides an experimental setting to explore physical implementations of quantum information processing (QIP). Here we introduce the basic background for understanding applications of NMR to QIP and explain their current successes, limitations and potential. NMR spectroscopy is well known for its wealth of diverse coherent manipulations of spin dynamics. Ideas and instrumentation from liquid state NMR spectroscopy have been used to experiment with QIP. This approach has carried the field to a complexity of about 10 qubits, a small number for quantum computation but large enough for observing and better understanding the complexity of the quantum world. While liquid state NMR is the only present-day technology about to reach this number of qubits, further increases in complexity will require new methods. We sketch one direction leading towards a scalable quantum computer using spin 1/2 particles. The next step of which is a solid state NMR-based QIP capable of reaching 10-30 qub...

  14. Isotope labeling for NMR studies of macromolecular structure and interactions

    Energy Technology Data Exchange (ETDEWEB)

    Wright, P.E. [Scripps Research Institute, La Jolla, CA (United States)

    1994-12-01

    Implementation of biosynthetic methods for uniform or specific isotope labeling of proteins, coupled with the recent development of powerful heteronuclear multidimensional NMR methods, has led to a dramatic increase in the size and complexity of macromolecular systems that are now amenable to NMR structural analysis. In recent years, a new technology has emerged that combines uniform {sup 13}C, {sup 15}N labeling with heteronuclear multidimensional NMR methods to allow NMR structural studies of systems approaching 25 to 30 kDa in molecular weight. In addition, with the introduction of specific {sup 13}C and {sup 15}N labels into ligands, meaningful NMR studies of complexes of even higher molecular weight have become feasible. These advances usher in a new era in which the earlier, rather stringent molecular weight limitations have been greatly surpassed and NMR can begin to address many central biological problems that involve macromolecular structure, dynamics, and interactions.

  15. 13C-NMR assignment, structure, and dynamics of deoxyoligonucleotides

    International Nuclear Information System (INIS)

    The unique spectral properties of 13C-NMR for studying nucleic acids and some of the important features of 13C-NMR in oligonucleotide studies are demostrated. The main difficulty in studying oligonucleotides by 13C-NMR and recent improvements in NMR instrumentation and advances in oligonucleotide synthesis are presented. The high resolution 13C-NMR spectra, T1 relaxation times and NOEs were measured for duplex of the self-complementary oligo-DNAs: d(CG)3 and d(GGTATACC) are studied. The target of this study is to developed a systematic 13C-NMR spectral assignment and to investigate the structure and dynamics of these two sequences by this techniques. (M.J.C.)

  16. Quasicritical behaviour of the NMR and ?SR relaxation in YMn2Dx

    International Nuclear Information System (INIS)

    The magnetic and structural properties of YMn2 are strongly influenced by introduction of hydrogen (deuterium) in the structure, however, it only slightly modifies the noncollinear antiferromagnetic structure of the compound. The temperature dependences of the NMR relaxation times T+1 and T2 of deuterium and the zero-field relaxation of muons in YMn2Dx were measured at temperatures above the magnetic ordering temperature TN. The corresponding relaxation rates are described by the empirical expression (T/TN - 1)-?, where the exponent ? increases linearly with deuterium concentration x. To explain this behaviour, the Moriya theory of spin fluctuations was used. The expressions for NMR and ?SR relaxation rates have been calculated. The resultant formulae agree well with tbe experiment, giving reasonable values of fitting parameters. The results obtained are discussed in terms of spin fluctuation excitation spectrum. (author)

  17. A 45Sc-NMR and DFT calculation study of crystalline scandium compounds

    Science.gov (United States)

    Bräuniger, Thomas; Hofmann, Andreas J.; Moudrakovski, Igor L.; Hoch, Constantin; Schnick, Wolfgang

    2016-01-01

    A series of scandium compounds, namely ScPO4, ScOF, Li3Sc(BO3)2, and CaSc2O4, were prepared according to procedures described in the literature, and then characterised by powder X-ray diffraction and solid-state 45Sc-NMR spectroscopy. By computer fitting, the quadrupolar interaction parameters ? and ?, as well as the isotropic chemical shifts ?iso were extracted from the NMR spectra. For comparison and site assignment of 45Sc, density functional theory (DFT) calculations of the EFG tensor were carried out with the CASTEP code. For the compounds with a well-defined formal coordination number (CN), a convincing linear correlation between CN and isotropic chemical shift could be established.

  18. Spline method for correcting baseplane distortions in two-dimensional NMR spectra

    Science.gov (United States)

    Zolnai, Zsolt; Macura, Slobodan; Markley, John L.

    A two-dimensional spline method for correcting baseplane distortions in two-dimensional NMR spectra has been developed. Practical application of the method (selection of the network of reference points, calculation of new values for corrected points, prevention of distortions by diagonal ridges, etc.) is illustrated with two-dimensional cross-relaxation spectra of a small protein (turkey ovomucoid third domain, Mr 6062). Baseplane flattening is particularly important for quantitative analysis of 2D NOE and ROE spectra where baseplane distortion can severely interfere with the measurement of cross-peak volumes; it may also eliminate other artifacts in 2D NMR spectra, such as phase distortion, t1 and t2 ridges, and axial peaks. The procedure significantly improves the visual appearance of 2D spectra and makes them more amenable to automated computer calculation of spectral parameters.

  19. Nucleic acid helix structure determination from NMR proton chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S., E-mail: S.Wijmenga@science.ru.nl [Radboud University Nijmegen, Department of Biophysical Chemistry, Institute of Molecules and Materials (Netherlands)

    2013-06-15

    We present a method for de novo derivation of the three-dimensional helix structure of nucleic acids using non-exchangeable proton chemical shifts as sole source of experimental restraints. The method is called chemical shift de novo structure derivation protocol employing singular value decomposition (CHEOPS) and uses iterative singular value decomposition to optimize the structure in helix parameter space. The correct performance of CHEOPS and its range of application are established via an extensive set of structure derivations using either simulated or experimental chemical shifts as input. The simulated input data are used to assess in a defined manner the effect of errors or limitations in the input data on the derived structures. We find that the RNA helix parameters can be determined with high accuracy. We finally demonstrate via three deposited RNA structures that experimental proton chemical shifts suffice to derive RNA helix structures with high precision and accuracy. CHEOPS provides, subject to further development, new directions for high-resolution NMR structure determination of nucleic acids.

  20. NMR Spectroscopy for Thin Films by Magnetic Resonance Force Microscopy

    OpenAIRE

    Won, Soonho; Saun, Seung-Bo; Lee, Soonchil; Lee, SangGap; Kim, Kiwoong; Han, Yunseok

    2013-01-01

    Nuclear magnetic resonance (NMR) is a fundamental research tool that is widely used in many fields. Despite its powerful applications, unfortunately the low sensitivity of conventional NMR makes it difficult to study thin film or nano-sized samples. In this work, we report the first NMR spectrum obtained from general thin films by using magnetic resonance force microscopy (MRFM). To minimize the amount of imaging information inevitably mixed into the signal when a gradient field is used, we a...

  1. Diffusional Properties of Methanogenic Granular Sludge: 1H NMR Characterization

    OpenAIRE

    Lens, Piet N. L.; Gastesi, Rakel; Vergeldt, Frank,; van Aelst, Adriaan C.; Pisabarro, Antonio G; Van As, Henk

    2003-01-01

    The diffusive properties of anaerobic methanogenic and sulfidogenic aggregates present in wastewater treatment bioreactors were studied using diffusion analysis by relaxation time-separated pulsed-field gradient nuclear magnetic resonance (NMR) spectroscopy and NMR imaging. NMR spectroscopy measurements were performed at 22°C with 10 ml of granular sludge at a magnetic field strength of 0.5 T (20 MHz resonance frequency for protons). Self-diffusion coefficients of H2O in the investigated seri...

  2. Fluid-Rock Characterization and Interactions in NMR Well Logging

    Energy Technology Data Exchange (ETDEWEB)

    Hirasaki, George J.; Mohanty, Kishore K.

    2003-02-10

    The objective of this project was to characterize the fluid properties and fluid-rock interactions that are needed for formation evaluation by NMR well logging. The advances made in the understanding of NMR fluid properties are summarized in a chapter written for an AAPG book on NMR well logging. This includes live oils, viscous oils, natural gas mixtures, and the relation between relaxation time and diffusivity.

  3. NMR examinations of the facial skeleton. Pt. 1

    International Nuclear Information System (INIS)

    The resolution of NMR and CT was compared using axial sections of the normal anatomic structures of the facial skeleton. Is was shown that NMR was superior in differentiating muscles, tonsils, mucosa, lymph nodes and blood vessels. The demonstration of bone and its differentiation from air-containing spaces is often difficult. Metallic, non-ferromagnetic dental fillings, which cause serious artefacts on CT, do not after NMR. (orig.)

  4. Petrophysical properties of greensand as predicted from NMR measurements

    DEFF Research Database (Denmark)

    Hossain, Zakir; Grattoni, Carlos A.; Solymar, Mikael; Fabricius, Ida Lykke

    2011-01-01

    ABSTRACT: Nuclear magnetic resonance (NMR) is a useful tool in reservoir evaluation. The objective of this study is to predict petrophysical properties from NMR T2 distributions. A series of laboratory experiments including core analysis, capillary pressure measurements, NMR T2 measurements and image analysis were carried out on sixteen greensand samples from two formations in the Nini field of the North Sea. Hermod Formation is weakly cemented, whereas Ty Formation is characterized by microcrys...

  5. Dynamic NMR study of cyclic derivatives of pyridoxine.

    Science.gov (United States)

    Rakhmatullin, I Z; Galiullina, L F; Garipov, M R; Strel'nik, A D; Shtyrlin, Y G; Klochkov, V V

    2014-12-01

    A series of pyridoxine derivatives was investigated by (1) H and 2D nuclear overhauser enhancement spectroscopy (NOESY) NMR. The free energies of activation for the pyridyl-oxygen rotation of the 2,4-dinitrophenyl ether of the seven-membered acetals of pyridoxine were measured by dynamic NMR. A conformational exchange between the chair and twist forms of the seven-membered acetal ring was confirmed by dynamic NMR and STO3G computations. PMID:25139043

  6. A primer to nutritional metabolomics by NMR spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Savorani, Francesco; Rasmussen, Morten Arendt; Mikkelsen, Mette Skau; Engelsen, Soren Balling

    2013-01-01

    This paper outlines the advantages and disadvantages of using high throughput NMR metabolomics for nutritional studies with emphasis on the workflow and data analytical methods for generation of new knowledge. The paper describes one-by-one the major research activities in the interdisciplinary metabolomics platform and highlights the opportunities that NMR spectra can provide in future nutrition studies. Three areas are emphasized: (1) NMR as an unbiased and non-destructive platform for providi...

  7. Petrophysical properties of greensand as predicted from NMR measurements

    OpenAIRE

    Hossain, Zakir; Grattoni, Carlos A.; Solymar, Mikael; Fabricius, Ida Lykke

    2011-01-01

    ABSTRACT: Nuclear magnetic resonance (NMR) is a useful tool in reservoir evaluation. The objective of this study is to predict petrophysical properties from NMR T2 distributions. A series of laboratory experiments including core analysis, capillary pressure measurements, NMR T2 measurements and image analysis were carried out on sixteen greensand samples from two formations in the Nini field of the North Sea. Hermod Formation is weakly cemented, whereas Ty Formation is characterized by microc...

  8. NMRFAM-SPARKY: enhanced software for biomolecular NMR spectroscopy

    OpenAIRE

    Lee, Woonghee; Tonelli, Marco; Markley, John L

    2014-01-01

    Summary: SPARKY (Goddard and Kneller, SPARKY 3) remains the most popular software program for NMR data analysis, despite the fact that development of the package by its originators ceased in 2001. We have taken over the development of this package and describe NMRFAM-SPARKY, which implements new functions reflecting advances in the biomolecular NMR field. NMRFAM-SPARKY has been repackaged with current versions of Python and Tcl/Tk, which support new tools for NMR peak simulation and graphical...

  9. Solid-state NMR studies of globular and membrane proteins

    OpenAIRE

    Luca, Sorin

    2003-01-01

    Spektroskopie erlaubt die Eigenschaften und Struktur der Materie durch Einsatz elektromagnetischer Strahlung auf molekularer Ebene zu untersuchen. Die Kernspinresonanz (NMR) ist ein spezielles Gebiet der Spektroskopie, die die magnetischen Eigenschaften der Atomkerne auswertet. Ein kurzer Überblick über die historischen Weiterentwicklungen im Bereich der NMR ergibt sich aus einer Betrachtung der Nobelpreise, die bisher im Zusammenhang der NMR vergeben wurden: 1952 empfingen Felix Bloch und Ed...

  10. Implanted-ion ?NMR: A new probe for nanoscience.

    Science.gov (United States)

    MacFarlane, W A

    2015-01-01

    NMR detected by radioactive beta decay, ?-NMR, is undergoing a renaissance largely due to the availability of high intensity low energy beams of the most common probe ion, Li+8, and dedicated facilities for materials research. The radioactive detection scheme, combined with the low energy ion beam, enable depth resolved NMR measurements in crystals, thin films and multilayers on depth scales of 2-200 nm. After a brief historical introduction, technical aspects of implanted-ion ?-NMR are presented, followed by a review of recent applications to a wide range of solids. PMID:25863576

  11. 13C NMR tracers in neurochemistry: implications for molecular imaging

    OpenAIRE

    Rodrigues, Tiago B; Cerdán, Sebastián

    2009-01-01

    An overview of 13C nuclear magnetic resonance (NMR) spectroscopy methods and their applications in the study of the metabolism of brain cells in vitro and in the in vivo brain is presented as well as their implications for modern molecular imaging techniques. Various topics will be discussed, such as general properties of the 13C NMR spectrum, 13C NMR spectroscopy acquisition protocols, determination of fractional 13C enrichment, 13C(2H) NMR methodologies, and the use of 13C hyperpolarized su...

  12. Method development in quantitative NMR towards metrologically traceable organic certified reference materials used as 31P qNMR standards

    OpenAIRE

    Weber, Michael; Hellriegel, Christine; Rueck, Alexander; Wuethrich, Juerg; Jenks, Peter; Obkircher, Markus

    2014-01-01

    Quantitative nuclear magnetic resonance (qNMR) spectroscopy is employed by an increasing number of analytical and industrial laboratories for the assignment of content and quantitative determination of impurities. Within the last few years, it was demonstrated that 1H qNMR can be performed with high accuracy leading to measurement uncertainties below 1 % relative. It was even demonstrated that the combination of 1H qNMR with metrological weighing can lead to measurement uncertainties below 0....

  13. New generation NMR bioreactor coupled with high-resolution NMR spectroscopy leads to novel discoveries in Moorella thermoaceticum metabolic profiles

    Energy Technology Data Exchange (ETDEWEB)

    Xue, Junfeng; Isern, Nancy G.; Ewing, R James; Liyu, Andrey V.; Sears, Jesse A.; Knapp, Harlan; Iversen, Jens; Sisk, Daniel R.; Ahring, Birgitte K.; Majors, Paul D.

    2014-06-20

    An in-situ nuclear magnetic resonance (NMR) bioreactor was developed and employed to monitor microbial metabolism under batch-growth conditions in real time. We selected Moorella thermoacetica ATCC 49707 as a test case. M. thermoacetica (formerly Clostridium thermoaceticum) is a strictly anaerobic, thermophilic, acetogenic, gram-positive bacterium with potential for industrial production of chemicals. The metabolic profiles of M. thermoacetica were characterized during growth in batch mode on xylose (a component of lignocellulosic biomass) using the new generation NMR bioreactor in combination with high-resolution, high sensitivity NMR (HR-NMR) spectroscopy. In-situ NMR measurements were performed using water-suppressed H-1 NMR spectroscopy at an NMR frequency of 500 MHz, and aliquots of the bioreactor contents were taken for 600 MHz HR-NMR spectroscopy at specific intervals to confirm metabolite identifications and expand metabolite coverage. M. thermoacetica demonstrated the metabolic potential to produce formate, ethanol and methanol from xylose, in addition to its known capability of producing acetic acid. Real-time monitoring of bioreactor conditions showed a temporary pH decrease, with a concomitant increase in formic acid during exponential growth. Fermentation experiments performed outside of the magnet showed that the strong magnetic field employed for NMR detection did not significantly affect cell metabolism. Use of the in-situ NMR bioreactor facilitated monitoring of the fermentation process in real time, enabling identification of intermediate and end-point metabolites and their correlation with pH and biomass produced during culture growth. Real-time monitoring of culture metabolism using the NMR bioreactor in combination with the HR-NMR spectroscopy will allow optimization of the metabolism of microorganisms producing valuable bioproducts.

  14. Lithium Polymer Electrolytes and Solid State NMR

    Science.gov (United States)

    Berkeley, Emily R.

    2004-01-01

    Research is being done at the Glenn Research Center (GRC) developing new kinds of batteries that do not depend on a solution. Currently, batteries use liquid electrolytes containing lithium. Problems with the liquid electrolyte are (1) solvents used can leak out of the battery, so larger, more restrictive, packages have to be made, inhibiting the diversity of application and decreasing the power density; (2) the liquid is incompatible with the lithium metal anode, so alternative, less efficient, anodes are required. The Materials Department at GRC has been working to synthesize polymer electrolytes that can replace the liquid electrolytes. The advantages are that polymer electrolytes do not have the potential to leak so they can be used for a variety of tasks, small or large, including in the space rover or in space suits. The polymers generated by Dr. Mary Ann Meador's group are in the form of rod -coil structures. The rod aspect gives the polymer structural integrity, while the coil makes it flexible. Lithium ions are used in these polymers because of their high mobility. The coils have repeating units of oxygen which stabilize the positive lithium by donating electron density. This aids in the movement of the lithium within the polymer, which contributes to higher conductivity. In addition to conductivity testing, these polymers are characterized using DSC, TGA, FTIR, and solid state NMR. Solid state NMR is used in classifying materials that are not soluble in solvents, such as polymers. The NMR spins the sample at a magic angle (54.7') allowing the significant peaks to emerge. Although solid state NMR is a helpful technique in determining bonding, the process of preparing the sample and tuning it properly are intricate jobs that require patience; especially since each run takes about six hours. The NMR allows for the advancement of polymer synthesis by showing if the expected results were achieved. Using the NMR, in addition to looking at polymers, allows for participation on a variety of other projects, including aero-gels and carbon graphite mat en als. The goals of the polymer electrolyte research are to improve the physical properties of the polymers. This includes improving conductivity, durability, and expanding the temperature range over which it is effective. Currently, good conductivity is only present at high temperatures. My goals are to experiment with different arrangements of rods and coils to achieve these desirable properties. Some of my experiments include changing the number of repeat units in the polymer, the size of the diamines, and the types of coil. Analysis of these new polymers indicates improvement in some properties, such as lower glass transition temperature; however, they are not as flexible as desired. With further research we hope to produce polymers that encompass all of these properties to a high degree.

  15. Physiological parameters

    International Nuclear Information System (INIS)

    The physiological characteristics of man depend on the intake, metabolism and excretion of stable elements from food, water, and air. The physiological behavior of natural radionuclides and radionuclides from nuclear weapons testing and from the utilization of nuclear energy is believed to follow the pattern of stable elements. Hence information on the normal physiological processes occurring in the human body plays an important role in the assessment of the radiation dose received by man. Two important physiological parameters needed for internal dose determination are the pulmonary function and the water balance. In the Coordinated Research Programme on the characterization of Asian population, five participants submitted data on these physiological characteristics - China, India, Japan, Philippines and Viet Nam. During the CRP, data on other pertinent characteristics such as physical and dietary were simultaneously being collected. Hence, the information on the physiological characteristics alone, coming from the five participants were not complete and are probably not sufficient to establish standard values for the Reference Asian Man. Nonetheless, the data collected is a valuable contribution to this research programme

  16. Detailed Analysis of Phenylsilane Polymers by 29Si NMR Supported by GPC-NMR.

    Czech Academy of Sciences Publication Activity Database

    Pinkas, Ji?í; Merna, J.; Karban, Jind?ich; Sýkora, Jan

    Dead Sea : University of Jordan, 2010. s. 132. [ Eurasia Conference on Chemical Sciences /11./. 06.10.2010-10.10.2010, Dead Sea] Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40720504 Keywords : phenylsilane polymers * NMR * catalysis Subject RIV: CF - Physical ; Theoretical Chemistry

  17. Improved capillary NMR performance using capillary isotachophoretic sample focusing and separation (CITP-NMR).

    Czech Academy of Sciences Publication Activity Database

    Kautz, R. A.; Lacey, M. E.; Wolters, A. M.; Foret, František; Sweedler, J. V.; Karger, B. L.

    Boston, 2001, s. 54. [HPCE 2001. International Symposium on Microscale Separations and Analysis Includes mini-symposia on Genomics and Proteomics /14./. Boston (US), 13.01.2001-18.01.2001] Institutional research plan: CEZ:AV0Z4031919 Keywords : NMR * capillary * ITP Subject RIV: CB - Analytical Chemistry, Separation

  18. Touch NMR: An NMR Data Processing Application for the iPad

    Science.gov (United States)

    Li, Qiyue; Chen, Zhiwei; Yan, Zhiping; Wang, Cheng; Chen, Zhong

    2014-01-01

    Nuclear magnetic resonance (NMR) spectroscopy has become one of the most powerful technologies to aid research in numerous scientific disciplines. With the development of consumer electronics, mobile devices have played increasingly important roles in our daily life. However, there is currently no application available for mobile devices able to…

  19. Stroke, evolution of NMR imaging characteristics

    Energy Technology Data Exchange (ETDEWEB)

    Nicholson, R.L.; Carr, T.; Kertesz, A.; Black, S.; Cooper, P.; Stewart, S.

    1984-01-01

    This study evaluates the NMR imaging characteristics of stroke and temporal evolution of these features. Patients with acute stroke clinically had NMR imaging (prototype 0.15T resistive imager, Technicare, Inc.) acutely (n=37), at approximately 2 weeks (n=31) and 3 months (n=10). Patients with old (> 1 yr.) stroke were also imaged (n=7). Partial saturation sequences were used employing echo time (T/sub E/) of 30, 60 and 120 msec, as well as inversion recovery (TR) sequences. Partial saturation images displayed a homogeneous increase in signal at lesion sites in both bland and hemorrhagic infarcts, reflection prolongation of spin-spin relaxation (T/sub 2/) due to increased tissue water content, blood and edema being indistinguishable. IR images recovered low signal from bland infarcts due to prolongation of spinlattice relaxation (T/sub 1/) by tissue edema, hemorrhagic lesions and short (T/sub 1/) centrally (blood) with moderate or increased IR signal, and low signal peripherally (edema). On follow-up IR imaging, hematomas developed low signal centres, possibly reflection cavitation, with short T/sub 2/ rims, possibly indicating the presence of iron-laden macrophages. In 2 patients with hemorrhagic infarcts an area of increased signal (prolonged T/sub 2/) was seen on initial partial saturation images in the homologous portion of the other hemisphere (normal by CT). This may reflect a local alteration of blood volume or velocity. In 5 patients with old infarcts, a rim of prolonged T/sub 2/ was seen at the periphery of old lesions, possibly reflecting a local chronic increase in extravascular or intravascular water, slowing of blood velocity, or a zone of neuronal dropout. Detailed pathophysiologic correlation is required to understand the basis of these NMR findings.

  20. Characterization by NMR of Ozonized methyl linoleate

    Scientific Electronic Library Online (English)

    Maritza F., Díaz; José A., Gavín.

    Full Text Available No presente estudo o linoleato de metila ozonizado com índice de peróxidos de 1.800 mmol-equiv. kg-1 foi caracterizado quimicamente. Os efeitos do ozônio sobre o linoleato de metila produz hidroperóxidos, ozonideos e aldeídos, os quais foram identificados por técnicas de ressonância magnética nuclea [...] r de ¹H e 13C, mono- e bidimensional. O linoleato de metila padrão e o linoleato de metila ozonizado mostram espectros muito similares, excetuando os valores de ressonância (delta 9,7 e delta 9,6) que correspondem aos hidrogênios aldeídicos (delta 5,7 e delta 5,5) e olefínicos de hidroperóxidos (delta 5,2). Outras atribuições estão baseadas nas conectividades fornecidas pelas constantes de acoplamento. Estes resultados indicam que a espectrometria de RMN pode oferecer informação valiosa a respeito da quantidade de compostos oxigenados formados à partir do linoleato de metila ozonizado para o uso em ozonoterapia e na química de óleos vegetais ozonizados. Abstract in english In the present study ozonized methyl linoleate with peroxide index of 1,800 mmol-equiv kg-1 was chemically characterized. Ozonation of methyl linoleate produced hydroperoxides, ozonides and aldehydes which were identified by ¹H and 13C NMR two-dimensional. The standard methyl linoleate and ozonized [...] methyl linoleate shown very similar ¹H NMR spectra except for the signals at delta 9.7 and delta 9.6 that correspond to aldehydic hydrogen, delta 5.7 and delta 5.5 (olefinic signals from hydroperoxides) and delta 5.2 ppm (multiplet from ozonides methynic hydrogen). Other resonance assignments are based on the connectivities provided by the hydrogen scalar coupling constants. These results indicate that NMR spectroscopy can provide valuable information about the amount of formed oxygenated compounds in the ozonized methyl linoleate in order to use it to follow up ozone therapy and chemistry of ozonized vegetable oil.

  1. Stroke, evolution of NMR imaging characteristics

    International Nuclear Information System (INIS)

    This study evaluates the NMR imaging characteristics of stroke and temporal evolution of these features. Patients with acute stroke clinically had NMR imaging (prototype 0.15T resistive imager, Technicare, Inc.) acutely (n=37), at approximately 2 weeks (n=31) and 3 months (n=10). Patients with old (> 1 yr.) stroke were also imaged (n=7). Partial saturation sequences were used employing echo time (T/sub E/) of 30, 60 and 120 msec, as well as inversion recovery (TR) sequences. Partial saturation images displayed a homogeneous increase in signal at lesion sites in both bland and hemorrhagic infarcts, reflection prolongation of spin-spin relaxation (T/sub 2/) due to increased tissue water content, blood and edema being indistinguishable. IR images recovered low signal from bland infarcts due to prolongation of spinlattice relaxation (T/sub 1/) by tissue edema, hemorrhagic lesions and short (T/sub 1/) centrally (blood) with moderate or increased IR signal, and low signal peripherally (edema). On follow-up IR imaging, hematomas developed low signal centres, possibly reflection cavitation, with short T/sub 2/ rims, possibly indicating the presence of iron-laden macrophages. In 2 patients with hemorrhagic infarcts an area of increased signal (prolonged T/sub 2/) was seen on initial partial saturation images in the homologous portion of the other hemisphere (normal by CT). This may reflect a local alteration of blood volume or velocity. In 5 patients with old infarcts, a rim of prolonged T/sub 2/ was seen at the periphery of old lesions, possibly reflecting a local chronic increase in extravascular or intravascular water, slowing of blood velocity, or a zone of neuronal dropout. Detailed pathophysiologic correlation is required to understand the basis of these NMR findings

  2. CHARACTERIZATION OF METABOLITES IN SMALL FISH BIOFLUIDS AND TISSUES BY NMR SPECTROSCOPY

    Science.gov (United States)

    Nuclear magnetic resonance (NMR) spectroscopy has been utilized for assessing ecotoxicity in small fish models by means of metabolomics. Two fundamental challenges of NMR-based metabolomics are the detection limit and characterization of metabolites (or NMR resonance assignments...

  3. Development and application of a correlation of {sup 13}C NMR chemical structural analyses of coal based on elemental composition and volatile matter content

    Energy Technology Data Exchange (ETDEWEB)

    Genetti, D.; Fletcher, T.H.; Pugmire, R.J. [Brigham Young University, Provo, UT (United States). Dept. of Chemical Engineering

    1999-01-01

    {sup 13}C NMR spectroscopy has been shown to be an important tool in the characterization of coal structure. Important quantitative information about the carbon skeletal structure is obtained through {sup 13}C NMR spectral analysis of coal. Solid-state {sup 13}C NMR analysis techniques have progressed beyond the mere determination of aromaticity and can now describe features such as the number of aromatic carbons per cluster and the number of attachments per aromatic cluster. Unfortunately, due to the expense of the process, extensive {sup 13}C NMR data are not available for most coals. A nonlinear correlation has been developed that predicts the chemical structure parameters of both US and non-US coals generally measured by {sup 13}C NMR and often required for advanced devolatilization models. The chemical structure parameters correlated include (1) the average molecular weight per side chain; (2) the average molecular weight per aromatic cluster, (3) the ratio of bridges to total attachments (p{sub 0}); and (4) the total attachments per cluster. The correlation is based on ultimate and proximate analysis, which are generally known for most coals. {sup 13}C NMR data from 30 coals were used to develop this correlation. The correlation has been used to estimate the chemical structure parameters generally obtained from {sup 13}C NMR measurements, and then applied to coal devolatilization predictions using the CPD model and compared with measured total volatiles and tar yields. The predicted yields compare well with measured yields for most coals. 20 refs., 5 figs., 7 tabs.

  4. Chemical and nanometer-scale structure of kerogen and its change during thermal maturation investigated by advanced solid-state 13C NMR spectroscopy

    Science.gov (United States)

    Mao, J.; Fang, X.; Lan, Y.; Schimmelmann, A.; Mastalerz, Maria; Xu, L.; Schmidt-Rohr, K.

    2010-01-01

    We have used advanced and quantitative solid-state nuclear magnetic resonance (NMR) techniques to investigate structural changes in a series of type II kerogen samples from the New Albany Shale across a range of maturity (vitrinite reflectance R0 from 0.29% to 1.27%). Specific functional groups such as CH3, CH2, alkyl CH, aromatic CH, aromatic C-O, and other nonprotonated aromatics, as well as "oil prone" and "gas prone" carbons, have been quantified by 13C NMR; atomic H/C and O/C ratios calculated from the NMR data agree with elemental analysis. Relationships between NMR structural parameters and vitrinite reflectance, a proxy for thermal maturity, were evaluated. The aromatic cluster size is probed in terms of the fraction of aromatic carbons that are protonated (???30%) and the average distance of aromatic C from the nearest protons in long-range H-C dephasing, both of which do not increase much with maturation, in spite of a great increase in aromaticity. The aromatic clusters in the most mature sample consist of ???30 carbons, and of ???20 carbons in the least mature samples. Proof of many links between alkyl chains and aromatic rings is provided by short-range and long-range 1H-13C correlation NMR. The alkyl segments provide most H in the samples; even at a carbon aromaticity of 83%, the fraction of aromatic H is only 38%. While aromaticity increases with thermal maturity, most other NMR structural parameters, including the aromatic C-O fractions, decrease. Aromaticity is confirmed as an excellent NMR structural parameter for assessing thermal maturity. In this series of samples, thermal maturation mostly increases aromaticity by reducing the length of the alkyl chains attached to the aromatic cores, not by pronounced growth of the size of the fused aromatic ring clusters. ?? 2010 Elsevier Ltd. All rights reserved.

  5. NMR in the quantum Hall effect

    CERN Document Server

    Shrivastava, K N

    2001-01-01

    We report that the rate of field sweep is important for the observation of the zeroes in the transverse resistivity in the quantum Hall effect. The resistivity also shows resonances at the nuclear magnetic resonance (NMR) frequencies when the r.f. coil is placed along the x direction. The relationship of the eigen values with the resistivity is pointed out which shows that even if the eigen values are largely corresponding to that of the single-particle, the plateau widths, shifts and shape require many-body interactions.

  6. Structural study of pyrones by NMR

    International Nuclear Information System (INIS)

    Extracts of two species of Aniba, designed Aniba-SA (light petroleum extract) and Aniba-SB (benzene extract), afforded by chromatographic fraccionation some compounds. The isolated compounds were identified using spectrometric data and C13-NMR coupled and decompled spectra of pyrones were registered. Measurement of the heteronuclear residual coupling by irradiation proton frequency off-resonance was used for distinguish C-5, C-7 and C-8 carbons of the pyrones SB-1, SB-3, SB-4 and SB-5. (M.J.C.)

  7. A NMR spectrometer for educational purposes

    International Nuclear Information System (INIS)

    A NMR spectrometer has been constructed for educational purposes, such as teaching of the technique basic principles and instrumentation. The spectrometer has been designed with a minimum number of components so that the students may have acquittance with both the spectrometer, through block diagrams, and the small numbers of existent components . The device was based on a 0.t Tesla magnet from the continuous wave spectrometer (E M 300 - Varian) existent at the Instituto Militar de Engenharia, and it is expected to facilitate the comprehension of the commercial spectrometers

  8. Quenched Hydrogen Exchange NMR of Amyloid Fibrils.

    Science.gov (United States)

    Alexandrescu, Andrei T

    2016-01-01

    Amyloid fibrils are associated with a number of human diseases. These aggregatively misfolded intermolecular ?-sheet assemblies constitute some of the most challenging targets in structural biology because to their complexity, size, and insolubility. Here, protocols and controls are described for experiments designed to study hydrogen-bonding in amyloid fibrils indirectly, by transferring information about amide proton occupancy in the fibrils to the dimethyl sulfoxide-denatured state. Since the denatured state is amenable to solution NMR spectroscopy, the method can provide residue-level-resolution data on hydrogen exchange for the monomers that make up the fibrils. PMID:26453215

  9. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1980-01-01

    High Resolution NMR: Theory and Chemical Applications discusses the principles and theory of nuclear magnetic resonance and how this concept is used in the chemical sciences. This book is written at an intermediate level, with mathematics used to augment verbal descriptions of the phenomena. This text pays attention to developing and interrelating four approaches - the steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The style of this book is based on the assumption that the reader has an acquaintance with the general principles o

  10. Powder NMR crystallography of polyanhydride injectable microbead formulations of decitabine.

    Czech Academy of Sciences Publication Activity Database

    Brus, Ji?í; Švec, Pavel; Czernek, Ji?í; Husak, M.; Hrubý, Martin; Kobera, Libor; Policianová, Olivia; Urbanová, Martina

    International Society of Magnetic Resonance , 2015. P 11. [Alpine Conference on Solid-State NMR /9./. 13.09.2015-17.09.2015, Chamonix Mont-Blanc] R&D Projects: GA ?R(CZ) GA14-03636S; GA MPO(CZ) FR-TI4/625 Institutional support: RVO:61389013 Keywords : MAS NMR * geopolymers * zeolites Subject RIV: CD - Macromolecular Chemistry

  11. Improved Baseline in 29Si NMR Spectra of Water Glasses.

    Czech Academy of Sciences Publication Activity Database

    Schraml, Jan; Sandor, P.; Korec, S.; Krump, M.; Foller, B.

    2013-01-01

    Ro?. 51, ?. 7 (2013), s. 403-406. ISSN 0749-1581 Grant ostatní: GA MPO(CZ) FR-TI1/335; GA MŠk(CZ) LM2011020 Institutional support: RVO:67985858 Keywords : NMR * 29Si NMR * acoustic ringing Subject RIV: JI - Composite Materials Impact factor: 1.559, year: 2013

  12. NMR-Metabolic Methodology in the Study of GM Foods

    Science.gov (United States)

    The 1H NMR methodology used in the study of genetically modified (GM) foodstuff is discussed. The study of transgenic lettuce (Lactuca sativa cv "Luxor") over-expressing the KNAT1 gene from Arabidopsis is presented as a novel study-case. The 1H NMR metabolic profiling was carried out. Twenty-two wat...

  13. NMR studies of the bioenergetics and metabolism of microorganisms

    OpenAIRE

    Nicolay, Klaas

    1983-01-01

    Dit proefschrift beschrijft de toepassing van hoge resolutie NMR methoden voor het bestuderen van het metabolisme van micro-organismen. Het grootste deel (hoofdstuk 2-7) heeft betrekking op licht-afhankelijke prokaryote organismen, terwijl in hoofdstuk 9 en 10 NMR onderzoek aan een aantal gisten wordt beschreven. Zie: samenvatting

  14. Chemical Equilibrium in Supramolecular Systems as Studied by NMR Spectrometry

    Science.gov (United States)

    Gonzalez-Gaitano, Gustavo; Tardajos, Gloria

    2004-01-01

    Undergraduate students are required to study the chemical balance in supramolecular assemblies constituting two or more interacting species, by using proton NMR spectrometry. A good knowledge of physical chemistry, fundamentals of chemical balance, and NMR are pre-requisites for conducting this study.

  15. Pulsed NMR experiments in superfluid 3He

    International Nuclear Information System (INIS)

    We have observed frequency shifts in the A and B phases of superfluid 3He under pulsed NMR conditions, and have measured the nuclear susceptibility chi and the spin-lattice relaxation time T1 using pulsed NMR techniques. In 3He-A the frequency shift ? - ?H0 varies from the continuous-wave value at tipping angle phi = 0 to a negative shift for phi approx. 1800. In 3He-B no simple frequency shift is observed, but for phi > 1040 a beat pattern is observed whose frequency increases with phi. Theoretical predictions for both phases are compared with the data. Values of the nuclear susceptibility chi/sub B/ are compared with those of several other groups, and values of the superfluid density rho/sub s//rho and the Yoshida function Y (T) are extracted as a function of temperature. The spin-latttice relaxation data indicate that new and unusual relaxation mechanisms exist below T/sub c/. In 3He-A, T1 decreases very rapidly below T/sub c/ and the magnetization recovery from saturation becomes linear in time. In 3He-B, the magnetization recovery is exponential in time, but the relaxation rate 1/T1 is linear in applied field gradient. Possible explanations are discussed

  16. Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

    Scientific Electronic Library Online (English)

    Breno Almeida, Soares; Caio Lima, Firme; Maria Aparecida Medeiros, Maciel; Carlos R., Kaiser; Eduardo, Schilling; Adailton J., Bortoluzzi.

    2014-04-01

    Full Text Available trans-Desidrocrotonina (t-DCTN), um bioditerpeno do tipo 19-nor-clerodano isolado de Croton cajucara Benth, representa um dos clerodanos da atualidade com maiores índices de investigações científicas. Neste trabalho, uma nova abordagem unindo dados de difração de raios X, dados de ressonância magnét [...] ica nuclear (NMR) e dados teóricos foi aplicada para a completa caracterização da t-DCTN. Para tanto, a geometria de t-DCTN foi reavaliada por difração de raios X e NMR de ¹H e 13C e foi comparada com os dados teóricos obtidos por B3LYP/6-311G++(d,p). A subsequente avaliação dos valores teóricos e experimentais de deslocamentos químicos de NMR e constantes de acoplamento spin-spin apresentou correlações muito boas entre propriedades magnéticas teóricas e experimentais. Adicionalmente, os índices de deslocalização entre átomos de hidrogênio, d(H,H'), correlacionaram bem com os dados experimentais e calculados de constante de acoplamento. Uma análise topológica complementar utilizando a teoria quântica de átomos em moléculas (QTAIM) mostrou interações intramoleculares para t-DCTN. Abstract in english trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical ca [...] lculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as ¹H and 13C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of ¹H and 13C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN.

  17. Solid-state NMR as a spectroscopic tool for characterizing phosphane-borane frustrated lewis pairs.

    Science.gov (United States)

    Wiegand, Thomas; Eckert, Hellmut; Grimme, Stefan

    2013-01-01

    Frustrated Lewis pair (FLP) chemistry has provided a new strategy for small molecule binding and/or catalytic activation. It is based on the cooperative reaction behavior of Lewis acid and Lewis base centers that are in close proximity to each other (e.g., within the same molecule) but cannot form a direct bond because of geometrical constraints. The most prominent FLPs are based on intramolecular phosphane-borane adducts, whose catalytic properties can be tailored over wide ranges of reactivity and selectivity. For the structural and chemical design of such systems, a fundamental understanding needs to be developed on how structure, dynamics and covalent interactions between the Lewis centers influence the reactivity profile. Advanced solid-state nuclear magnetic resonance (NMR) spectroscopic techniques afford new opportunities for addressing this challenge. Following a general introduction into the fundamentals of NMR spectroscopy, this review discusses the different types of internal interactions - magnetic shielding, nuclear electric quadrupolar coupling, indirect spin-spin interactions, and "through-space" dipole-dipole couplings - influencing NMR spectra in the solid state. As discussed in detail, each type of interaction bears specific informational content with regard to structural issues in FLP chemistry. One of the most attractive features of solid-state NMR is the possibility of tailoring the effective Hamiltonian by manipulations in either physical space or spin space. Using such "decoupling" or "recoupling" techniques certain types of interactions can be selectively turned off for spectral simplification or turned on for selective evaluation. The present review summarizes the most important selective averaging techniques that have found applications in the characterization of FLPs. In a second step the interaction parameters need to be connected with structure and bonding information. As illustrated in this chapter, ab initio calculations using density functional theory (DFT) methods have become indispensable for this task. Based on this comprehensive strategy including advanced NMR methodology, computer simulations, and ab initio calculations, the present review illustrates the utility of (31)P and (11)B NMR chemical shifts, (11)B electric field gradient tensors, and (31)P-(11)B indirect and direct dipole-dipole interactions for characterizing intramolecular borane-phosphane FLPs, illustrating the potential of this method to (1) quantify the extent of boron-phosphorus bonding interactions (and hence the "degree of frustration") and (2) reveal specific structural details (i.e., boron-phosphorus distances and other local geometry aspects) relating to the catalytic activities of these exciting materials. PMID:23138688

  18. Exploring abiotic stress on asynchronous protein metabolism in single kernels of wheat studied by NMR spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Winning, H.; Viereck, N.

    2009-01-01

    Extreme climate events are being recognized as important factors in the effects on crop growth and yield. Increased climatic variability leads to more frequent extreme conditions which may result in crops being exposed to more than one extreme event within a growing season. The aim of this study was to examine the implications of different drought treatments on the protein fractions in grains of winter wheat using H-1 nuclear magnetic resonance spectroscopy followed by chemometric analysis. Triticum aestivum L. cv. Vinjett was studied in a semi-field experiment and subjected to drought episodes either at terminal spikelet, during grain-filling or at both stages. Principal component trajectories of the total protein content and the protein fractions of flour as well as the H-1 NMR spectra of single wheat kernels, wheat flour, and wheat methanol extracts were analysed to elucidate the metabolic development during grain-filling. The results from both the H-1 NMR spectra of methanol extracts and the H-1 HR-MAS NMR of single kernels showed that a single drought event during the generative stage had as strong an influence on protein metabolism as two consecutive events of drought. By contrast, a drought event at the vegetative growth stage had little effect on the parameters investigated. For the first time, H-1 HR-MAS NMR spectra of grains taken during grain-filling were analysed by an advanced multiway model. In addition to the results from the chemical protein analysis and the H-1 HR-MAS NMR spectra of single kernels indicating that protein metabolism is influenced by multiple drought events, the H-1 NMR spectra of the methanol extracts of flour from mature grains revealed that the amount of fumaric acid is particularly sensitive to water deficits.

  19. Exploring abiotic stress on asynchronous protein metabolism in single kernels of wheat studied by NMR spectroscopy and chemometrics

    DEFF Research Database (Denmark)

    Winning, H; Viereck, N

    2009-01-01

    Extreme climate events are being recognized as important factors in the effects on crop growth and yield. Increased climatic variability leads to more frequent extreme conditions which may result in crops being exposed to more than one extreme event within a growing season. The aim of this study was to examine the implications of different drought treatments on the protein fractions in grains of winter wheat using 1H nuclear magnetic resonance spectroscopy followed by chemometric analysis. Triticum aestivum L. cv. Vinjett was studied in a semi-field experiment and subjected to drought episodes either at terminal spikelet, during grain-filling or at both stages. Principal component trajectories of the total protein content and the protein fractions of flour as well as the 1H NMR spectra of single wheat kernels, wheat flour, and wheat methanol extracts were analysed to elucidate the metabolic development during grain-filling. The results from both the 1H NMR spectra of methanol extracts and the 1H HR-MAS NMR ofsingle kernels showed that a single drought event during the generative stage had as strong an influence on protein metabolism as two consecutive events of drought. By contrast, a drought event at the vegetative growth stage had little effect on the parameters investigated. For the first time, 1H HR-MAS NMR spectra of grains taken during grain-filling were analysed by an advanced multiway model. In addition to the results from the chemical protein analysis and the 1H HR-MAS NMR spectra of single kernels indicating that protein metabolism is influenced by multiple drought events, the 1H NMR spectra of the methanol extracts of flour from mature grains revealed that the amount of fumaric acid is particularly sensitive to water deficits.

  20. Neue Ansätze zur Empfindlichkeitssteigerung in der biomolekularen NMR?Spektroskopie

    DEFF Research Database (Denmark)

    Ardenkjær-Larsen, Jan Henrik; Boebinger, Gregory S.

    2015-01-01

    Im Frühling 2013 versammelten sich NMR?Spektroskopiker am Weizmann?Institut in Israel, um neue Ansätze zur Verbesserung der Empfindlichkeit von NMR?Experimenten zu diskutieren, besonders im Hinblick auf Experimente an biomolekularen Systemen. Der vorliegende Aufsatz ist von vielen Autoren mit unterschiedlichem fachlichem Hintergrund verfasst worden; er beschreibt den Stand der Forschung auf diesem Gebiet, wie er im Rahmen des Treffens diskutiert wurde. Es werden Ansätze für Ultra?Hochfeld?NMR?Spektroskopie, für neuartige Techniken der NMR?Detektion, für Prinzipien und Methoden der Kernhyperpolarisation, aber auch für neue Probenpräparationsmethoden diskutiert. Diese Ansätze verbessern die Empfindlichkeit von NMR?Experimenten im Festkörper und in Lösung, sind voneinander unabhängig und können sich in ihren Auswirkungen multiplizieren. Auch wenn in allen genannten Bereichen bereits substanzielle Verbesserungen erzielt wurden, ist doch noch eine weite Strecke zu überwinden, um an die Empfindlichkeiten von optischen und elektronischen Spektroskopien heranzureichen. Diese Probleme und erste Lösungsansätze werden ebenfalls diskutiert.

  1. NMR and the surgery of tumours at the craniocervical junction

    International Nuclear Information System (INIS)

    The diagnosis of tumors in the posterior fossa and at the craniocervical junction has always been problematic. In this region of the brain a clear visualization of the exact extent and relations of a space-occupying lesion is indispensable in assessing whether it is operable. Even though a tumor with its perifocal edema can be detected by CT, NMR opens new perspectives for the neurosurgeon. The authors present these cases in 3 groups. Group 1 comprises patients for whom NMR results contra-indicated operation. Group II consists of patients who would probably not have been operated on prior to the use of NMR. Group III includes patients who would probably not have been operated on prior to the use of NMR (e.g arachnoid cysts, Dandy-Walker malformations, etc); the excellent multi-dimensional imaging by NMR rendered the advisability of operation questionable, so that improved diagnostics may have spared the patients unnecessary operations

  2. $\\beta$-NMR of copper isotopes in ionic liquids

    CERN Multimedia

    We propose to test the feasibility of spin-polarization and $\\beta$-NMR studies on several short-lived copper isotopes, $^{58}$ Cu, $^{74}$Cu and $^{75}$Cu in crystals and liquids. The motivation is given by biological studies of Cu with $\\beta$-NMR in liquid samples, since Cu is present in a large number of enzymes involved in electron transfer and activation of oxygen. The technique is based on spin-polarization via optical pumping in the new VITO beamline. We will use the existing lasers, NMR magnet and NMR chambers and we will prepare a new optical pumping system. The studies will be devoted to tests of achieved $\\beta$-asymmetry in solid hosts, the behaviour of asymmetry when increasing vacuum, and finally NMR scans in ionic liquids. The achieved spin polarization will be also relevant for the plans to measure with high precision the magnetic moments of neutron-rich Cu isotopes.

  3. Facing and Overcoming Sensitivity Challenges in Biomolecular NMR Spectroscopy

    DEFF Research Database (Denmark)

    Ardenkjær-Larsen, Jan Henrik; Boebinger, Gregory S.

    2015-01-01

    In the Spring of 2013, NMR spectroscopists convened at the Weizmann Institute in Israel to brainstorm on approaches to improve the sensitivity of NMR experiments, particularly when applied in biomolecular settings. This multi?author interdisciplinary Review presents a state?of?the?art description of the primary approaches that were considered. Topics discussed included the future of ultrahigh?field NMR systems, emerging NMR detection technologies, new approaches to nuclear hyperpolarization, and progress in sample preparation. All of these are orthogonal efforts, whose gains could multiply and thereby enhance the sensitivity of solid? and liquid?state experiments. While substantial advances have been made in all these areas, numerous challenges remain in the quest of endowing NMR spectroscopy with the sensitivity that has characterized forms of spectroscopies based on electrical or optical measurements. These challenges, and the ways by which scientists and engineers are striving to solve them, are also addressed.

  4. Investigation of lithium niobate nonstoichiometric monocrystals by the NMR method

    International Nuclear Information System (INIS)

    The paper studies the effect of crystal structure of LiNbO3 monocrystals on NMR spectra of 7 Li and 93 Nb. Models of defect structure are analyzed via comparison of NMR experimental spectra and gradients of electrical field predicted on the basis of the calculations on 7 Li and 93 Nb nuclei using the relevant model. It is shown that no one of the main models of lithium niobate defect structure explains the peculiarities of NMR spectra. Conclusions are made about the independence of the reasons of occurrence of NMR additions lines 7 Li and 93 Nb, as well as, about links of 93 Nb NMR weak additional lines with the ranges of a different crystalline phase that may form while growing. 18 refs., 2 figs., 3 tabs

  5. Targeted natural product isolation guided by HPLC-SPE-NMR: Constituents of Hubertia species

    DEFF Research Database (Denmark)

    Sprogoe, K.; Staek, D.

    2007-01-01

    The hyphenated technique, high-performance liquid chromatography-solid-phase extraction-nuclear magnetic resonance spectroscopy (HPLC-SPE-NMR), has been applied for rapid identification of novel natural products in crude extracts of Hubertia ambavilla and Hubertia tomentosa. The technique allowed full or partial identification of all major extract constituents and demonstrated the presence of unusual quinic acid derivatives containing the (1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl residue that exhibit strongly coupled ABXY patterns, the parameters of which were obtained by spin simulations. Using homo- and heteronuclear 2D NMR data acquired in the HPLC-SPE-NMR mode, complete structure determination of three new natural products, i.e., 3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quini c acid (1), its 2-hydroxy derivative (2), and 3,5-di-O-caffeoyl-4-O-[(4-hydroxyphenyl)acetyl]quinic acid (3), was performed. Finally, targeted isolation of 1 was achieved by SPE fractionation and preparative HPLC, followed by evaluation of its antioxidant and antimicrobial activity. In contrast to chlorogenic acid and 3,5-di-O-caffeoylquinic acid, which act as antioxidants, compound 1 proved at the same conditions to possess prooxidant activity in an assay evaluating the oxidation of human low-density lipoprotein induced by Cu2+.

  6. In vivo quantitative NMR imaging of fruit tissues during growth using Spoiled Gradient Echo sequence

    DEFF Research Database (Denmark)

    Kenouche, S.; Perrier, M.

    2014-01-01

    Nondestructive studies of physiological processes in agronomic products require increasingly higher spatial and temporal resolutions. Nuclear Magnetic Resonance (NMR) imaging is a non-invasive technique providing physiological and morphological information on biological tissues. The aim of this study was to design a robust and accurate quantitative measurement method based on NMR imaging combined with contrast agent (CA) for mapping and quantifying water transport in growing cherry tomato fruits. A multiple flip-angle Spoiled Gradient Echo (SGE) imaging sequence was used to evaluate the intrinsic parameters maps M 0 and T 1 of the fruit tissues. Water transport and paths flow were monitored using Gd 3+/[Fe(CN)6]3-/D - mannitol nanoparticles as a tracer. This dynamic study was carried out using a compartmental modeling. The CA was preferentially accumulated in the surrounding tissues of columella and in the seed envelopes. The total quantities and the average volume flow of water estimated are: 198 mg, 1.76 mm3/h for the columella and 326 mg, 2.91 mm 3/h for the seed envelopes. We demonstrate in this paper that the NMR imaging technique coupled with efficient and biocompatible CA in physiological medium has the potential to become a major tool in plant physiology research. © 2014 Elsevier Inc.

  7. Simultaneous 31P NMR spectroscopy and EMG in exercising and recovering human skeletal muscle: technical aspects

    DEFF Research Database (Denmark)

    Vestergaard-Poulsen, P; Thomsen, C

    1994-01-01

    The bioenergetics of human skeletal muscle can be studied by 31P NMR spectroscopy (31P-MRS) and by surface electromyography (SEMG). Simultaneous 31P-MRS and SEMG permit accurate and noninvasive studies of the correlation between metabolic and electrical changes in exercising and recovering human skeletal muscle, a relationship that is still poorly understood. This study describes the optimization of skeletal muscle 31P-MRS in a whole-body magnet, involving surface coil design, utilization of adiabatic radio frequency pulses and advanced time-domain fitting, to the technical design of SEMG. A nonmagnetic ergometer was used for ankle dorsiflexions that activated only the anterior tibial muscle as verified by post exercise imaging. The coil design and the adiabatic sech/tanh pulse improved sensitivity by 45% and 56% respectively, compared with standard techniques. Simultaneous electromyographic recordings did not deteriorate the NMR spectra. The VARPRO time domain fitting routine was very suitable for estimating31P muscle spectra. With these methods it was possible to accurately estimate parameters describing metabolic and electrical changes during rest, exercise and the entire recovery period with a 20-s time resolution on a standard 1.5 T whole-body NMR scanner.

  8. Experimental and NMR theoretical methodology applied to geometric analysis of the bioactive clerodane trans-dehydrocrotonin

    Energy Technology Data Exchange (ETDEWEB)

    Soares, Breno Almeida; Firme, Caio Lima, E-mail: firme.caio@gmail.com, E-mail: caiofirme@quimica.ufrn.br [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil). Instituto de Quimica; Maciel, Maria Aparecida Medeiros [Universidade Potiguar, Natal, RN (Brazil). Programa de Pos-graduacao em Biotecnologia; Kaiser, Carlos R. [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Instituto de Quimica; Schilling, Eduardo; Bortoluzzi, Adailton J. [Universidade Federal de Santa Catarina (UFSC), Florianopolis, SC (Brazil). Departamento de Quimica

    2014-04-15

    trans-Dehydrocrotonin (t-DCTN) a bioactive 19-nor-diterpenoid clerodane type isolated from Croton cajucara Benth, is one of the most investigated clerodane in the current literature. In this work, a new approach joining X-ray diffraction data, nuclear magnetic resonance (NMR) data and theoretical calculations was applied to the thorough characterization of t-DCTN. For that, the geometry of t-DCTN was reevaluated by X-ray diffraction as well as {sup 1}H and {sup 13}C NMR data, whose geometrical parameters where compared to those obtained from B3LYP/6-311G++(d,p) level of theory. From the evaluation of both calculated and experimental values of {sup 1}H and {sup 13}C NMR chemical shifts and spin-spin coupling constants, it was found very good correlations between theoretical and experimental magnetic properties of t-DCTN. Additionally, the delocalization indexes between hydrogen atoms correlated accurately with theoretical and experimental spin-spin coupling constants. An additional topological analysis from quantum theory of atoms in molecules (QTAIM) showed intramolecular interactions for t-DCTN. (author)

  9. NMR based biomarkers to study age-related changes in the human quadriceps.

    Science.gov (United States)

    Azzabou, Noura; Hogrel, Jean-Yves; Carlier, Pierre G

    2015-10-01

    Age-related sarcopenia is a major health issue. To improve elderly person quality of life, it is important to characterize age-associated structural changes within the skeletal muscle. NMR imaging offers quantitative tools to monitor these changes. We scanned 93 subjects: 33 young adults aged between 19 and 27years old and 60 older adults between 69 and 80years old. Their physical activity was assessed using a tri-axial accelerometer and they were classified either as active or sedentary. A standard multi-slice multi-echo (MSME) sequence was run and water T2 maps were extracted using a tri-exponential fit. Fat fraction was quantified using three-point Dixon technique. Each quadriceps muscle was characterized by: water T2 mean value, water T2 heterogeneity and the mean fat fraction. Statistical analysis (ANOVA) showed that water T2 mean values and its heterogeneity indices as well as fat fraction were significantly higher in the elderly group (pLinear regression confirmed the significant impact of age on these NMR parameters whereas physical activity impact was not systematic. NMR imaging provided a comprehensive assessment of the aging process impact on skeletal muscle composition. Water T2 increase might be related to changes in fiber typology while increased T2 heterogeneities might correlate with some degree of tissue disorganization, like the development of interstitial fibrosis. Fat fraction and water T2 heterogeneity increase was partly slowed down by physical activity. These changes were not gender dependent. PMID:26122131

  10. Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates

    Science.gov (United States)

    ?wis?ocka, R.; Samsonowicz, M.; Regulska, E.; Lewandowski, W.

    2007-05-01

    The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-nitrobenzoic acid (2-NBA) was studied. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6-311++G ?? basis set. The theoretical IR and NMR spectra were obtained. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-nitrobenzoic acid salts of alkali metals were also recorded. The assignment of vibrational spectra was done. Characteristic shifts of band wavenumbers and changes in band intensities along the metal series were observed. Good correlation between the wavenumbers of the vibrational bands in the IR and Raman spectra for 2-nitrobenzoates (2-NB) and ionic potential, electronegativity, atomic mass and affinity of metals were found. The chemical shifts of protons and carbons ( 1H, 13C NMR) in the series of studied alkali metal 2-nitrobenzoates were observed too. The calculated parameters were compared to experimental characteristic of studied compounds.

  11. The study of transient protein-nanoparticle interactions by solution NMR spectroscopy.

    Science.gov (United States)

    Assfalg, Michael; Ragona, Laura; Pagano, Katiuscia; D'Onofrio, Mariapina; Zanzoni, Serena; Tomaselli, Simona; Molinari, Henriette

    2016-01-01

    The rapid development of novel nanoscale materials for applications in biomedicine urges an improved characterization of the nanobio interfaces. Nanoparticles exhibit unique structures and properties, often different from the corresponding bulk materials, and the nature of their interactions with biological systems remains poorly characterized. Solution NMR spectroscopy is a mature technique for the investigation of biomolecular structure, dynamics, and intermolecular associations, however its use in protein-nanoparticle interaction studies remains scarce and highly challenging, particularly due to unfavorable hydrodynamic properties of most nanoscale assemblies. Nonetheless, recent efforts demonstrated that a number of NMR observables, such as chemical shifts, signal intensities, amide exchange rates and relaxation parameters, together with newly designed saturation transfer experiments, could be successfully employed to characterize the orientation, structure and dynamics of proteins adsorbed onto nanoparticle surfaces. This review provides the first survey and critical assessment of the contributions from solution NMR spectroscopy to the study of transient interactions between proteins and both inorganic (gold, silver, and silica) and organic (polymer, carbon and lipid based) nanoparticles. This article is part of a Special Issue entitled: Physiological Enzymology and Protein Functions. PMID:25936778

  12. Solid-state NMR studies and DFT calculations of flavonoids: baicalein, baicalin and wogonoside.

    Science.gov (United States)

    Wolniak, Micha?; Oszmia?ski, Jan; Wawer, Iwona

    2008-03-01

    Three flavonoids of pharmaceutical importance-baicalein, baicalin, and wogonoside-were isolated from a Chinese medicinal plant Scutellaria baicalensis Georgi and studied by 13C NMR in solution and solid state. Two-dimensional (2D) NMR spectroscopy in the liquid phase and dipolar dephasing (DD) experiments in magic-angle spinning (MAS) spectra enabled the assignment of 13C resonances. The cross-polarization (CP) time constants T(CH) and relaxation times T(H) (1rho) were obtained from the variable-contact time experiments. The principal elements of the 13C chemical shift tensor were determined in the spectra recorded under slow sample spinning (2 kHz) using phase-adjusted spinning sideband (PASS)-2D NMR technique, and were verified by density functional theory gauge-independent atomic orbital (DFT GIAO) calculations of shielding constants. Analysis of the 13C delta(ii) and comparison with shielding parameters calculated for different conformers of compounds 1-3 enabled the selection of the most reliable geometry in the solid phase. In all three compounds, an intramolecular hydrogen bond C5--OH...=C4 is formed; the existence of baicalein and baicalin with 'anticlockwise' orientation of OH groups is more probable. PMID:18098151

  13. Investigation of zeolites by solid state quadrapole NMR

    International Nuclear Information System (INIS)

    The subject of this thesis is the NMR investigation of zeolites. The nature and properties of zeolites are discussed. Some of the basic priniples of NMR techniques on quadrupole nuclei are presented. A special technique, namely a two-dimensional nutation experiment is discussed in detail. The theory of the nutation experiment for quadrupole spin species with spin quantum number 3/2 as well as 5/2 is presented. For both spin spcies the theoretical spectra are compared with experimental results. It is also shown that the nutation expeirment can be performed with several pulse schemes. It is shown how phase-sensitive pure-absorption nutation spectra can be obtained and an NMR-probe is presented that is capable of performing NMR experiments at high (up to 500 degree C) temperatures. The two-dimensional nutation NMR technique has been applied to sodium cations in zeolite NaA. For this purpose a numbre of zeolite samples were prepared that contained different amounts of water. With the aid of nutation NMR the hydration of the zeolite can be studied and conclusions can be drawn about the symmetry of the surrounding of the sodium cations. With the aid of an extension of the nutation NMR experiment: Rotary Echo Nutation NMR, it is shown that in zeolite NaA, in various stages of hydration, the sodium cations or water molecules are mobile. Proof is given by means of high-temperature 23Na-NMR that dehydrates zeolite NaA undergoes a phase transition at ca. 120 degree C. In a high-temperature NMR investigation of zeolite ZSM-5 it is shown that the sodium ions start to execute motions when the temperature is increased. (author). 198 refs.; 72 figs.; 6 tabs

  14. NMR-based metabolomics in human disease diagnosis: Applications, limitations, and recommendations

    KAUST Repository

    Emwas, Abdel Hamid

    2013-04-03

    Metabolomics is a dynamic and emerging research field, similar to proteomics, transcriptomics and genomics in affording global understanding of biological systems. It is particularly useful in functional genomic studies in which metabolism is thought to be perturbed. Metabolomics provides a snapshot of the metabolic dynamics that reflect the response of living systems to both pathophysiological stimuli and/or genetic modification. Because this approach makes possible the examination of interactions between an organism and its diet or environment, it is particularly useful for identifying biomarkers of disease processes that involve the environment. For example, the interaction of a high fat diet with cardiovascular disease can be studied via such a metabolomics approach by modeling the interaction between genes and diet. The high reproducibility of NMR-based techniques gives this method a number of advantages over other analytical techniques in large-scale and long-term metabolomic studies, such as epidemiological studies. This approach has been used to study a wide range of diseases, through the examination of biofluids, including blood plasma/serum, urine, blister fluid, saliva and semen, as well as tissue extracts and intact tissue biopsies. However, complicating the use of NMR spectroscopy in biomarker discovery is the fact that numerous variables can effect metabolic composition including, fasting, stress, drug administration, diet, gender, age, physical activity, life style and the subject\\'s health condition. To minimize the influence of these variations in the datasets, all experimental conditions including sample collection, storage, preparation as well as NMR spectroscopic parameters and data analysis should be optimized carefully and conducted in an identical manner as described by the local standard operating protocol. This review highlights the potential applications of NMR-based metabolomics studies and gives some recommendations to improve sample collection, sample preparation and data analysis in using this approach. © 2013 Springer Science+Business Media New York.

  15. Applications of high-resolution 1H solid-state NMR.

    Science.gov (United States)

    Brown, Steven P

    2012-02-01

    This article reviews the large increase in applications of high-resolution (1)H magic-angle spinning (MAS) solid-state NMR, in particular two-dimensional heteronuclear and homonuclear (double-quantum and spin-diffusion NOESY-like exchange) experiments, in the last five years. These applications benefit from faster MAS frequencies (up to 80 kHz), higher magnetic fields (up to 1 GHz) and pulse sequence developments (e.g., homonuclear decoupling sequences applicable under moderate and fast MAS). (1)H solid-state NMR techniques are shown to provide unique structural insight for a diverse range of systems including pharmaceuticals, self-assembled supramolecular structures and silica-based inorganic-organic materials, such as microporous and mesoporous materials and heterogeneous organometallic catalysts, for which single-crystal diffraction structures cannot be obtained. The power of NMR crystallography approaches that combine experiment with first-principles calculations of NMR parameters (notably using the GIPAW approach) are demonstrated, e.g., to yield quantitative insight into hydrogen-bonding and aromatic CH-? interactions, as well as to generate trial three-dimensional packing arrangements. It is shown how temperature-dependent changes in the (1)H chemical shift, linewidth and DQ-filtered signal intensity can be analysed to determine the thermodynamics and kinetics of molecular level processes, such as the making and breaking of hydrogen bonds, with particular application to proton-conducting materials. Other applications to polymers and biopolymers, inorganic compounds and bioinorganic systems, paramagnetic compounds and proteins are presented. The potential of new technological advances such as DNP methods and new microcoil designs is described. PMID:22177472

  16. GUARDD: user-friendly MATLAB software for rigorous analysis of CPMG RD NMR data

    International Nuclear Information System (INIS)

    Molecular dynamics are essential for life, and nuclear magnetic resonance (NMR) spectroscopy has been used extensively to characterize these phenomena since the 1950s. For the past 15 years, the Carr-Purcell Meiboom-Gill relaxation dispersion (CPMG RD) NMR experiment has afforded advanced NMR labs access to kinetic, thermodynamic, and structural details of protein and RNA dynamics in the crucial ?s-ms time window. However, analysis of RD data is challenging because datasets are often large and require many non-linear fitting parameters, thereby confounding assessment of accuracy. Moreover, novice CPMG experimentalists face an additional barrier because current software options lack an intuitive user interface and extensive documentation. Hence, we present the open-source software package GUARDD (Graphical User-friendly Analysis of Relaxation Dispersion Data), which is designed to organize, automate, and enhance the analytical procedures which operate on CPMG RD data (http://code.google.com/p/guardd/http://code.google.com/p/guardd/). This MATLAB-based program includes a graphical user interface, permits global fitting to multi-field, multi-temperature, multi-coherence data, and implements ?2-mapping procedures, via grid-search and Monte Carlo methods, to enhance and assess fitting accuracy. The presentation features allow users to seamlessly traverse the large amount of results, and the RD Simulator feature can help design future experiments as well as serve as a teaching tool for those unfamiliar with RD phenomena. Based on these innovative features, we expect that GUARDD will fill a well-defined gap in service of the RD NMR community.

  17. Structural investigation of molten fluorides of nuclear interest by NMR and XAFS spectroscopies

    International Nuclear Information System (INIS)

    In the frame of the renewal of the different nuclear plans, the molten salt reactor is one of the six concepts of reactors of 4. generation. This reactor has the particularity to use a liquid fuel based on LiF-ThF4 mixtures. In order to develop and to optimize this concept, it is important to characterize the structure of the melt and to describe its physical and chemical properties. Our work has been based on the study of the system MF-ZrF4 (M = Li, Na, K) selected as a model of ThF4 based systems. We have combined two spectroscopic techniques, the Nuclear Magnetic Resonance and the X-ray Absorption at high temperature, with molecular dynamics calculations. We particularly focused on the local environments of the fluorine and the zirconium. In order to interpret the NMR data obtain in the molten state, we performed a preliminary study on zirconium halides and rare earth and alkali fluoro zirconates using the 91Zr solid-state NMR at very high magnetic fields. New correlations between structural parameters and NMR data have been established. At high temperature, in MF-ZrF4 melts we have shown the coexistence of three different kind of Zr-based complexes with different proportions depending on the amount of ZrF4 and on the nature of the alkali. Depending on the ZrF4 content, three kinds of fluorine have been characterized: form free fluorines at low amount of zirconium fluorides, fluorines involved in Zr-based complexes and bridging fluorines at higher ZrF4 content. This original and innovative approach of molten fluorides mixtures, combining NMR and EXAFS at high temperature with molecular dynamics calculations, is very efficient to describe their speciation and thus their fluoro-acidity. (author)

  18. A solid-state 55Mn NMR spectroscopy and DFT investigation of manganese pentacarbonyl compounds

    Energy Technology Data Exchange (ETDEWEB)

    Feindel, Kirk W.; Ooms, Kristopher J.; Wasylishen, Roderick E.

    2007-01-23

    Central transition 55Mn NMR spectra of several solid manganese pentacarbonyls acquired at magnetic field strengths of 11.75, 17.63, and 21.1 T are presented. The variety of distinct powder sample lineshapes obtained demonstrates the sensitivity of solid-state 55Mn NMR to the local bonding environment, including the presence of crystallographically unique Mn sites, and facilitates the extraction of the Mn chemical shift anisotropies, CSAs, and the nuclear quadrupolar parameters. The compounds investigated include molecules with approximate C4v symmetry, LMn(CO)5 (L ¼ Cl, Br, I, HgMn(CO)5, CH3) and several molecules of lower symmetry (L ¼ PhCH2, Ph3*nClnSn (n ¼ 1, 2, 3)). For these compounds, the Mn CSA values range from o100 ppm for Cl3SnMn(CO)5 to 1260 ppm for ClMn(CO)5. At 21.1 T the 55Mn NMR lineshapes are appreciably influenced by the Mn CSA despite the presence of significant 55Mn quadrupolar coupling constants that range from 8.0 MHz for Cl3SnMn(CO)5 to 35.0 MHz for CH3Mn(CO)5. The breadth of the solid-state 55Mn NMR spectra of the pentacarbonyl halides is dominated by the CSA at all three applied magnetic fields. DFT calculations of the Mn magnetic shielding tensors reproduce the experimental trends and the magnitude of the CSA is qualitatively rationalized using a molecular orbital, MO, interpretation based on Ramsey’s theory of magnetic shielding. In addition to the energy differences between symmetry-appropriate occupied and virtual MOs, the d-character of the Mn MOs is important for determining the paramagnetic shielding contribution to the principal components of the magnetic shielding tensor.

  19. Structural study by solid-state (71)Ga NMR of thin film transistor precursors.

    Science.gov (United States)

    Hammann, Blake A; Ma, Zayd L; Wentz, Katherine M; Kamunde-Devonish, Maisha K; Johnson, Darren W; Hayes, Sophia E

    2015-10-28

    Solid-state (71)Ga NMR was used to investigate the structures of several heterometallic Group 13 hydroxo-aquo clusters, [Ga13-xInx (?3-OH)6(?2-OH)18(H2O)24](NO3)15 which are envisioned for thin film transistors. The characterization of these clusters in the solid state provides additional information in understanding the synthesis, structure and speciation of these precursors for high-quality, ultrasmooth thin films. Yet important structural information regarding these clusters - including the exact composition, isomeric structure, and coordination environments - were unknown prior to this precise NMR spectroscopy study. These molecular species, termed "Ga13-xInx", contain three types of six-coordinate metal sites, with bridging OH(-) groups and H2O as capping ligands, and we report results on Ga7In6, Ga8In5, Ga10In3, Ga11In2, Ga12In1, and Ga13. Utilizing two magnetic fields (13.9 T and 21.1 T), the solid-state NMR spectra were interpreted in conjunction with computational modeling (using CASTEP) and simulation of spectral lineshapes (using Dmfit). The metal sites are best represented as distorted octahedra, and they exhibit a range of quadrupolar couplings and asymmetry parameters, which can be addressed using longitudinal strain analysis. Until now, there has been speculation about the sites for transmetallation within the synthetic cluster community. Here, we show that Ga NMR is a powerful technique to monitor the transmetallation of In for Ga in the Ga13-xInx clusters, specifically substituting in the "outer ring" sites, and not the "core" or "middle ring". PMID:26394171

  20. Combined chemometric analysis of (1)H NMR, (13)C NMR and stable isotope data to differentiate organic and conventional milk.

    Science.gov (United States)

    Erich, Sarah; Schill, Sandra; Annweiler, Eva; Waiblinger, Hans-Ulrich; Kuballa, Thomas; Lachenmeier, Dirk W; Monakhova, Yulia B

    2015-12-01

    The increased sales of organically produced food create a strong need for analytical methods, which could authenticate organic and conventional products. Combined chemometric analysis of (1)H NMR-, (13)C NMR-spectroscopy data, stable-isotope data (IRMS) and ?-linolenic acid content (gas chromatography) was used to differentiate organic and conventional milk. In total 85 raw, pasteurized and ultra-heat treated (UHT) milk samples (52 organic and 33 conventional) were collected between August 2013 and May 2014. The carbon isotope ratios of milk protein and milk fat as well as the ?-linolenic acid content of these samples were determined. Additionally, the milk fat was analyzed by (1)H and (13)C NMR spectroscopy. The chemometric analysis of combined data (IRMS, GC, NMR) resulted in more precise authentication of German raw and retail milk with a considerably increased classification rate of 95% compared to 81% for NMR and 90% for IRMS using linear discriminate analysis. PMID:26041156

  1. Improved nuclear magnetic resonance apparatus having semitoroidal rf coil for use in topical NMR and NMR imaging

    Science.gov (United States)

    Fukushima, E.; Roeder, S.B.W.; Assink, R.A.; Gibson, A.A.V.

    1984-01-01

    An improved nuclear magnetic resonance (NMR) apparatus for use in topical magnetic resonance (TMR) spectroscopy and other remote sensing NMR applications includes a semitoroidal radio frequency (rf) coil. The semitoroidal rf coil produces an effective alternating magnetic field at a distance from the poles of the coil, so as to enable NMR measurements to be taken from selected regions inside an object, particularly including human and other living subjects. The semitoroidal rf coil is relatively insensitive to magnetic interference from metallic objects located behind the coil, thereby rendering the coil particularly suited for use in both conventional and superconducting NMR magnets. The semitoroidal NMR coil can be constructed so that it emits little or no excess rf electric field associated with the rf magnetic field, thus avoiding adverse effects due to dielectric heating of the sample or to any other interaction of the electric field with the sample.

  2. High resolution solid state NMR in liquid. 4. 1H NMR study of terephthalic acid nano-particles

    International Nuclear Information System (INIS)

    High-resolution 1H NMR spectra of terephthalic acid (TPA) ultrafine particles (UFP's) were obtained under the conditions of rapid Brownian motion of UFP's in liquid CCl4 (UFP-NMR method). Six signals were resolved in the range of 6.85 to 7.65 ppm with respect to an tetramethylsilane. These were assigned to aromatic protons, even though only a single signal at 8.15 ppm was obtained from molecular dispersion of TPA in acetone. TPA-UFP dispersions were prepared by a vacuum evaporation technique combined with a cold matrix-isolation method. Particle sizes obtained were ca. 15 nm by a dynamic laser scattering method. The results from UFP-NMR method are discussed in conjunction with those from solid state 1H NMR via a CRAMPS method and with a conventional liquid state NMR of TPA. (author)

  3. Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane.

    Science.gov (United States)

    Siuda, Pawe?; Sadlej, Joanna

    2014-12-01

    Calculations of NMR parameters (the absolute shielding constants and the spin-spin coupling constants) for 5(12), 5(12)6(2) and 5(12)6(4) cages enclathrating CH4, C2H6 and C3H8 molecules are presented. The DFT/B3LYP/HuzIII-su3 level of theory was employed. The (13)C shielding constants of guest molecules are close to available experimental data. In two cases (the ethane in 5(12) and the propane in 5(12)6(2) cages) the (13)C shielding constants are reported for the first time. Inversion of the methyl/methylene (13)C and (1)H shielding constants order is found for propane in the 5(12)6(2) cage. Topological criteria are used to interpret the changes of values of NMR parameters of water molecules and they establish a connection between single cages and bulk crystal. PMID:25408508

  4. Solid-State (63)Cu, (65)Cu, and (31)P NMR Spectroscopy of Photoluminescent Copper(I) Triazole Phosphine Complexes.

    Science.gov (United States)

    Yu, Huaguang; Tan, Xiuzhen; Bernard, Guy M; Terskikh, Victor V; Chen, Jinglin; Wasylishen, Roderick E

    2015-07-30

    The results of a solid-state (63/65)Cu and (31)P NMR investigation of several copper(I) complexes with functionalized 3-(2'-pyridyl)-1,2,4-triazole and phosphine ligands that have shown potential in the preparation of photoluminescent devices are reported. For each complex studied, distinct NMR parameters, with moderate (63)Cu nuclear quadrupolar coupling constant (CQ) values ranging from -17.2 to -23.7 MHz, are attributed to subtle variations in the distorted four-coordinate environments about the copper nuclei. The spans of the copper chemical shift (CS) tensors, ?11-?33, for the mono- and bisphosphine complexes are also similar, ranging from 1000 to 1150 ppm, but that for a complex with a strained bidentate phosphine ligand is only 650 ppm. The effects of residual dipolar and indirect spin-spin coupling arising from the (63/65)Cu- (31)P spin pairs, observed in the solid-state (31)P NMR spectra of these complexes, yield information about the orientations of the copper electric field gradient (EFG) tensors relative to the Cu-P bond. Variable-temperature (31)P NMR measurements for [Cu(bptzH)(dppe)]ClO4 (bptzH = 5-tert-butyl-3-(2'-pyridyl)-1,2,4-triazole; dppe = 1,2-bis(diphenylphosphino)ethane), undertaken to investigate the cause of the broad unresolved spectra observed at room temperature, demonstrate that the broadening arises from partial self-decoupling of the (63/65)Cu nuclei, a consequence of rapid quadrupolar relaxation. Ab initio calculations of copper EFG and CS tensors were performed to probe relationships between NMR parameters and molecular structure. The analysis demonstrated that CQ((63/65)Cu) is negative for all complexes studied here and that the largest components of the EFG tensors are generally coincident with ?11. PMID:26101890

  5. Dynamic NMR study on rates of dissociation of an amine ligand in an organometallic compound

    International Nuclear Information System (INIS)

    Rates of topomerization of 2-(N,N-diethylaminomethyl)phenyldimethyltin bromide were obtained at various temperatures by simulating the 1H NMR spectra. The data afforded the following activation parameters: ?H sup(not equal) 23.4 +- 1.1 kcal/mol, ?S sup(not equal) 31.0 +- 3.8 e. u., ?G sub(273)sup(not equal) 15.0 kcal/mol. Application of this technique to general problems of ligand dissociation in organometallic chemistry is discussed. (author)

  6. NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water.

    Science.gov (United States)

    Banyai, Douglas R; Murakhtina, Tatiana; Sebastiani, Daniel

    2010-12-01

    We present (1)H NMR chemical shift calculations of liquid water based on first principles molecular dynamics simulations under periodic boundary conditions. We focus on the impact of computational parameters on the structural and spectroscopic data, which is an important question for understanding how sensitive the computed (1)H NMR resonances are upon variation of the simulation setup. In particular, we discuss the influence of the exchange-correlation functional and the size of the basis set, the choice for the fictitious electronic mass and the use of pseudopotentials for the nuclear magnetic resonance (NMR) calculation on one hand and the underlying Car-Parrinello-type molecular dynamics simulations on the other hand. Our findings show that the direct effect of these parameters on (1)H shifts is not big, whereas the indirect dependence via the structural data is more important. The (1)H NMR chemical shifts clearly reflect the induced structural changes, illustrating once again the sensitivity of (1)H NMR observables on small changes in the local chemical structure of complex hydrogen-bonded liquids. PMID:21104763

  7. H NMR Supported Analysis of the UV-vis Spectra of (Z) 2-(hydroxy-2-phenyl vinyl)-pyridines

    OpenAIRE

    B. Osmialowski; R. Gawinecki

    2002-01-01

    UV-vis spectral parameters are predicted for fourteen (Z) 2-(2-hydroxy-2-phenyl-vinyl)pyridines being in the tautomeric equilibrium with 2-phenacylpyridines (solutions I chloroform). Evaluation of the band intensities is based on content of the enolimine form determined by 1H NMR spectroscopy. Effect of the substituent on both position and intensity of the absorption band as well as on tautomeric equilibrium is discussed.

  8. Electronic spin polarization and the spin-dependent bandstructure in GaAs probed by optically pumped NMR

    Energy Technology Data Exchange (ETDEWEB)

    Crooker, Scott A [Los Alamos National Laboratory; Ramaswamy, Kannan [WASHINGTON U IN ST. LOUIS; Mui, Stacy [WASHINGTON U IN ST LOUIS; Hayes, Sophia E [WASHINGTON U IN ST LOUIS; Pan, Xingyuan [UNIV OF FL; Sanders, Gary D [UNIV OF FL; Stanton, Christopher J [UNIV OF FL

    2008-01-01

    High resolution optically pumped NMR (OPNMR) experiments are used to resolve fine features in the spin-dependent electronic structure of the valence bands in semi-insulating GaAs. By theoretically calculating oscillations in the OPNMR signal intensity with respect to the excitation energy, we have mapped out the conduction band electronic spin polarization under optical pumping. Comparison with a theoretical analysis of the oscillatory experimental features allows the extraction of semiconductor energy band parameters.

  9. Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

    OpenAIRE

    Wickstrom, Lauren; Okur, Asim; SIMMERLING, CARLOS

    2009-01-01

    Force-field validation is essential for the identification of weaknesses in current models and the development of more accurate models of biomolecules. NMR coupling and relaxation methods have been used to effectively diagnose the strengths and weaknesses of many existing force fields. Studies using the ff99SB force field have shown excellent agreement between experimental and calculated order parameters and residual dipolar calculations. However, recent studies have suggested that ff99SB dem...

  10. Second-order quadrupole splitting of the 55Mn NMR signal in KMnO4 powder

    International Nuclear Information System (INIS)

    In a KMnO4 powder sample the 55Mn NMR signal has been observed using a FT pulse spectrometer at magnetic fields between 0.6 T and 2.1 T. A second-order quadrupol splitting has been found. The quadrupole coupling constant 3e2qQ/(2I(2I-1)h) is (240 +- 10) kHz, the asymmetry parameter eta is less than 0.05. (orig.)

  11. Experimental implementation of a NMR entanglement witness

    CERN Document Server

    Filgueiras, J G; Auccaise, R E; Vianna, R O; Sarthour, R S; Oliveira, I S

    2012-01-01

    Entanglement witnesses (EW) allow the detection of entanglement in a quantum system, from the measurement of some few observables. They do not require the complete determination of the quantum state, which is regarded as a main advantage. On this paper it is experimentally analyzed an entanglement witness recently proposed in the context of Nuclear Magnetic Resonance (NMR) experiments to test it in some Bell-diagonal states. We also propose some optimal entanglement witness for Bell-diagonal states. The efficiency of the two types of EW's are compared to a measure of entanglement with tomographic cost, the generalized robustness of entanglement. It is used a GRAPE algorithm to produce an entangled state which is out of the detection region of the EW for Bell-diagonal states. Upon relaxation, the results show that there is a region in which both EW fails, whereas the generalized robustness still shows entanglement, but with the entanglement witness proposed here with a better performance.

  12. ?-NMR study of boron in diamond

    Science.gov (United States)

    Izumikawa, T.; Mihara, M.; Matsuta, K.; Fukuda, M.; Ohtsubo, T.; Ohya, S.; Minamisono, T.

    2015-04-01

    A ?-NMR study of 12B implanted in diamond was performed in order to investigate the implantation sites and the defects. The maintained polarization of 12B was measured by use of widely modulated rf around the Larmor frequency ( ? = ? L ± 200 kHz) as a function of temperature from 160 K to 320 K. The observed polarization was found to be almost constant at about 0.9 % in this temperature range. The initial polarization for this system was obtained as about 8.1 %. Therefore about 10 % of the implanted 12B maintained its polarization in this frequency range. Conversely, about 90 % of the implanted 12B was undetected in the present experiment.

  13. Network glass structure from multidimensional NMR

    Energy Technology Data Exchange (ETDEWEB)

    Youngman, R.E.; Olsen, K.K.; Tagg, S.L.; Zwanziger, J.W. [Indiana Univ., Bloomington, IN (United States)

    1993-12-31

    This paper describes applications of several two-dimensional NMR methods to the study of short-range ordering in inorganic network glasses. In borate, both pure and modified with alkaline oxides, the authors use Dynamic Angle Spinning to extract information about the boron, oxygen, sodium, and rubidium quadrupole coupling interactions, and from them, the distribution of bond angles around the different sites. The authors also discuss the problem of measuring the spin-lattice relaxation times for the different sites. An application of Variable Angle Correlation Spectroscopy to the study of spin-1/2 nuclei such as phosphorus, silver, and selenium in phosphate and chalcogenide glasses is described to directly probe the distribution of chemical shift tensors, and from them, again, the bond angle distribution.

  14. Solid state NMR of sulfa-drugs

    CERN Document Server

    Portieri, A

    2001-01-01

    deducted. Exact positions of the hydrogen has proved to be essential as well in order to improve the calculations. Finally a case study for the REDOR pulse sequence has been carried out. Different attempts to understand the effects influencing this particular experiment have been carried out on 20% and 99% doubly enriched glycine, as well as on a particular sample, doubly enriched BRL55834, but the internuclear distances measured with this technique still displayed some uncertainties that made results not thoroughly reliable. This work has been a study of systems, mostly of sulfa-drugs, showing polymorphic behaviour. Using different means as solid state NMR, X-ray analysis, * and theoretical calculations, we have seen how it is possible to understand results obtained from the different techniques, proving how the study of polymorphic systems needs cooperative advice from the different techniques that are able to detect polymorphic differences. Within the sulfa-drugs I have been mostly concentrating on sulfani...

  15. Permanent magnet systems for NMR tomography

    International Nuclear Information System (INIS)

    Various permanent magnet arrangements to produce a uniform field for NMR tomography are discussed. Standard requirement is a full-body magnet with access diameter of at least 1 m and a non-uniformity of at most 100 ppm within a sphere of 0.5 m diameter. Magnet weight, material price and ease of construction are considered. The conclusion is that permanent magnet systems of reasonable weight and price produce a field of no more than about 0.2 T. A prismatic ferrite magnet design is proposed as the most feasible one. It generates a field of 0.15 T in a 1 m air gap, weighs 21 tonnes and requires about 800 thousand dollars worth of ferrite. (author). 1 ref.; 17 figs.; 2 tabs

  16. NMR studies of polysaccharides from brown seaweeds

    Energy Technology Data Exchange (ETDEWEB)

    Noseda, M.D.; Tisher, C.A.; Gorin, P.A.J.; Duarte, M.E.R. [Parana Univ., Curitiba, PR (Brazil). Dept. de Bioquimica; Cerezo, A.S. [Buenos Aires Univ. Nacional (Argentina). Dept. de Quimica Organica

    1997-12-31

    Alginic acid is the major intercellular polysaccharide serving as matrix in the brown algae and is comprised of an unbranched chain of (1->4)-linked {beta}-D-mannuronic acid (M) and {alpha}-L-guluronic acid (G), arranged in a blockwise fashion. The composition of the monomer residues and the block structure varies depending on the source of the polymer. The selective binding of cations to alginate accounts for its ability to form gels, which is dependent on the number and lenght of the G-blocks. They are widely used industrially for their ability to retain water, and for their gelling, viscosifying and stabilizing properties (Smidsrod and draget, 1996). In this study, alginate composition and block structure in Sargassum stenophyllum has been determined by chemical methods and NMR spectroscopic analysis. (author) 4 refs., 3 figs.

  17. Quantitative analysis using low resolution NMR

    International Nuclear Information System (INIS)

    The aims of this work were to investigate the applications of a low resolution pulsed NMR instrument, the MARAN-20 produced by Resonance Instruments Ltd. This instrument was recently developed to undertake existing quality control measurements, and basic research applications. The instrument uses an inhomogeneous permanent magnet of 0.5T, and a 300W RF power amplifier. It is equipped with pulse programming and data capture facilities equivalent to those found on instruments of higher resolution and cost. The instrument was found to have a detection level of 0.005 g hydrogen at 3 times the RMS noise for a single acquisition from a sample containing 0.07 g of hydrogen. The sensitivity was approximately 20,000 arbitrary units per gram of hydrogen for a single scan. The work concentrated on the problem of determining the rapidly decaying solid magnetisation. Previously this has been hindered by the instrumental dead time, which is of the same order of magnitude as the solid decay time. Two different approaches have been taken: to recover the magnetisation lost in the dead time, and to extend the decay time of the solid magnetisation. This has been achieved by use of multiple pulse sequences. Strongly dipolar coupled magnetisation has been recovered by the 'magic echo' pulse sequence. This sequence was implemented on LR-NMR for the first time after modifications to reduce the RF power requirements. The sequence was applied to several rigid solids and has a signal recovery of over 90%, with no significant line shape distortions. The modified sequence is easy to set up, robust, precise and for the materials studied a more reliable measure of the solid content than the FID or 'solid echo'. The magnetisation of solids was extended in lifetime by using multiple solid echo sequences. the minimum pulse spacing the decay time was 35 ms compared to 40 ?s for the FID. This sequence gives information on the slow motions in a sample comparatively rapidly to conventional T1? measurements. The sequence proved especially useful in probing the rheology of solid polymers. The magic echo has been applied to measurement of solid fat content. This determination is routinely carried out by NMR and is precise (sd = 0.54, n 20) but inaccurate (r = 0.9922). The magic echo allows a direct calculation of the solid content with improved accuracy (r = 0.9997) and slightly improved precision (sd = 0.4, n = 20). The inaccuracy of the original method stems partly from the standards used to extrapolate the solid signal lost during the dead time and the polymorphism of the solid fat, tristearin. Tristearin can exist in several polymorphic forms that have T1 decay times ranging from 0.2 to 9 s and different line shapes. Different polymorphic forms of tristearin were studied at a range of temperatures and their identification was shown to be possible with low resolution NMR. (author)

  18. NMR study of hyper-polarized 129Xe and applications to liquid-phase NMR experiments

    International Nuclear Information System (INIS)

    In liquid samples where both nuclear polarization and spin density are strong, the magnetization dynamics, which can be analysed by NMR (nuclear magnetic resonance) methods, is deeply influenced by the internal couplings induced by local dipolar fields. The present thesis describes some of the many consequences associated to the presence in the sample of concentrated xenon hyper-polarized by an optical pumping process. First, we deal with the induced modifications in frequency and line width of the proton and xenon spectra, then we present the results of SPIDER, a coherent polarization transfer experiment designed to enhance the polarization of protons, in order to increase their NMR signal level. A third part is dedicated to the description of the apparition of repeated chaotic maser emissions by un unstable xenon magnetization coupled to the detection coil tuned at the xenon Larmor frequency (here 138 MHz). In the last part, we present a new method allowing a better tuning of any NMR detection probe and resulting in sensible gains in terms of sensitivity and signal shaping. Finally, we conclude with a partial questioning of the classical relaxation theory in the specific field of highly polarized and concentrated spin systems in a liquid phase. (author)

  19. Can NMR solve some significant challenges in metabolomics?

    Science.gov (United States)

    Nagana Gowda, G. A.; Raftery, Daniel

    2015-11-01

    The field of metabolomics continues to witness rapid growth driven by fundamental studies, methods development, and applications in a number of disciplines that include biomedical science, plant and nutrition sciences, drug development, energy and environmental sciences, toxicology, etc. NMR spectroscopy is one of the two most widely used analytical platforms in the metabolomics field, along with mass spectrometry (MS). NMR's excellent reproducibility and quantitative accuracy, its ability to identify structures of unknown metabolites, its capacity to generate metabolite profiles using intact bio-specimens with no need for separation, and its capabilities for tracing metabolic pathways using isotope labeled substrates offer unique strengths for metabolomics applications. However, NMR's limited sensitivity and resolution continue to pose a major challenge and have restricted both the number and the quantitative accuracy of metabolites analyzed by NMR. Further, the analysis of highly complex biological samples has increased the demand for new methods with improved detection, better unknown identification, and more accurate quantitation of larger numbers of metabolites. Recent efforts have contributed significant improvements in these areas, and have thereby enhanced the pool of routinely quantifiable metabolites. Additionally, efforts focused on combining NMR and MS promise opportunities to exploit the combined strength of the two analytical platforms for direct comparison of the metabolite data, unknown identification and reliable biomarker discovery that continue to challenge the metabolomics field. This article presents our perspectives on the emerging trends in NMR-based metabolomics and NMR's continuing role in the field with an emphasis on recent and ongoing research from our laboratory.

  20. NMR data visualization, processing, and analysis on mobile devices.

    Science.gov (United States)

    Cobas, Carlos; Iglesias, Isaac; Seoane, Felipe

    2015-08-01

    Touch-screen computers are emerging as a popular platform for many applications, including those in chemistry and analytical sciences. In this work, we present our implementation of a new NMR 'app' designed for hand-held and portable touch-controlled devices, such as smartphones and tablets. It features a flexible architecture formed by a powerful NMR processing and analysis kernel and an intuitive user interface that makes full use of the smart devices haptic capabilities. Routine 1D and 2D NMR spectra acquired in most NMR instruments can be processed in a fully unattended way. More advanced experiments such as non-uniform sampled NMR spectra are also supported through a very efficient parallelized Modified Iterative Soft Thresholding algorithm. Specific technical development features as well as the overall feasibility of using NMR software apps will also be discussed. All aspects considered the functionalities of the app allowing it to work as a stand-alone tool or as a 'companion' to more advanced desktop applications such as Mnova NMR. PMID:25924947