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Sample records for zero-field nuclear magnetic

  1. Parahydrogen-enhanced zero-field nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Theis, T.; Ganssle, P.; Kervern, G.; Knappe, S.; Kitching, J.; Ledbetter, M. P.; Budker, D.; Pines, A.

    2011-07-01

    Nuclear magnetic resonance, conventionally detected in magnetic fields of several tesla, is a powerful analytical tool for the determination of molecular identity, structure and function. With the advent of prepolarization methods and detection schemes using atomic magnetometers or superconducting quantum interference devices, interest in NMR in fields comparable to the Earth's magnetic field and below (down to zero field) has been revived. Despite the use of superconducting quantum interference devices or atomic magnetometers, low-field NMR typically suffers from low sensitivity compared with conventional high-field NMR. Here we demonstrate direct detection of zero-field NMR signals generated through parahydrogen-induced polarization, enabling high-resolution NMR without the use of any magnets. The sensitivity is sufficient to observe spectra exhibiting 13C-1H scalar nuclear spin-spin couplings (known as J couplings) in compounds with 13C in natural abundance, without the need for signal averaging. The resulting spectra show distinct features that aid chemical fingerprinting.

  2. DC superconducting quantum interference device usable in nuclear quadrupole resonance and zero field nuclear magnetic spectrometers

    DOEpatents

    Fan, N.Q.; Clarke, J.

    1993-10-19

    A spectrometer for measuring the nuclear quadrupole resonance spectra or the zero-field nuclear magnetic resonance spectra generated by a sample is disclosed. The spectrometer uses an amplifier having a dc SQUID operating in a flux-locked loop for generating an amplified output as a function of the intensity of the signal generated by the sample. The flux-locked loop circuit includes an integrator. The amplifier also includes means for preventing the integrator from being driven into saturation. As a result, the time for the flux-locked loop to recover from the excitation pulses generated by the spectrometer is reduced. 7 figures.

  3. DC superconducting quantum interference device usable in nuclear quadrupole resonance and zero field nuclear magnetic spectrometers

    DOEpatents

    Fan, Non Q.; Clarke, John

    1993-01-01

    A spectrometer for measuring the nuclear quadrupole resonance spectra or the zero-field nuclear magnetic resonance spectra generated by a sample is disclosed. The spectrometer uses an amplifier having a dc SQUID operating in a flux-locked loop for generating an amplified output as a function of the intensity of the signal generated by the sample. The flux-locked loop circuit includes an integrator. The amplifier also includes means for preventing the integrator from being driven into saturation. As a result, the time for the flux-locked loop to recover from the excitation pulses generated by the spectrometer is reduced.

  4. Experimental benchmarking of quantum control in zero-field nuclear magnetic resonance

    PubMed Central

    Feng, Guanru

    2018-01-01

    Demonstration of coherent control and characterization of the control fidelity is important for the development of quantum architectures such as nuclear magnetic resonance (NMR). We introduce an experimental approach to realize universal quantum control, and benchmarking thereof, in zero-field NMR, an analog of conventional high-field NMR that features less-constrained spin dynamics. We design a composite pulse technique for both arbitrary one-spin rotations and a two-spin controlled-not (CNOT) gate in a heteronuclear two-spin system at zero field, which experimentally demonstrates universal quantum control in such a system. Moreover, using quantum information–inspired randomized benchmarking and partial quantum process tomography, we evaluate the quality of the control, achieving single-spin control for 13C with an average fidelity of 0.9960(2) and two-spin control via a CNOT gate with a fidelity of 0.9877(2). Our method can also be extended to more general multispin heteronuclear systems at zero field. The realization of universal quantum control in zero-field NMR is important for quantum state/coherence preparation, pulse sequence design, and is an essential step toward applications to materials science, chemical analysis, and fundamental physics. PMID:29922714

  5. Experimental benchmarking of quantum control in zero-field nuclear magnetic resonance.

    PubMed

    Jiang, Min; Wu, Teng; Blanchard, John W; Feng, Guanru; Peng, Xinhua; Budker, Dmitry

    2018-06-01

    Demonstration of coherent control and characterization of the control fidelity is important for the development of quantum architectures such as nuclear magnetic resonance (NMR). We introduce an experimental approach to realize universal quantum control, and benchmarking thereof, in zero-field NMR, an analog of conventional high-field NMR that features less-constrained spin dynamics. We design a composite pulse technique for both arbitrary one-spin rotations and a two-spin controlled-not (CNOT) gate in a heteronuclear two-spin system at zero field, which experimentally demonstrates universal quantum control in such a system. Moreover, using quantum information-inspired randomized benchmarking and partial quantum process tomography, we evaluate the quality of the control, achieving single-spin control for 13 C with an average fidelity of 0.9960(2) and two-spin control via a CNOT gate with a fidelity of 0.9877(2). Our method can also be extended to more general multispin heteronuclear systems at zero field. The realization of universal quantum control in zero-field NMR is important for quantum state/coherence preparation, pulse sequence design, and is an essential step toward applications to materials science, chemical analysis, and fundamental physics.

  6. Zero field reversal probability in thermally assisted magnetization reversal

    NASA Astrophysics Data System (ADS)

    Prasetya, E. B.; Utari; Purnama, B.

    2017-11-01

    This paper discussed about zero field reversal probability in thermally assisted magnetization reversal (TAMR). Appearance of reversal probability in zero field investigated through micromagnetic simulation by solving stochastic Landau-Lifshitz-Gibert (LLG). The perpendicularly anisotropy magnetic dot of 50×50×20 nm3 is considered as single cell magnetic storage of magnetic random acces memory (MRAM). Thermally assisted magnetization reversal was performed by cooling writing process from near/almost Curie point to room temperature on 20 times runs for different randomly magnetized state. The results show that the probability reversal under zero magnetic field decreased with the increase of the energy barrier. The zero-field probability switching of 55% attained for energy barrier of 60 k B T and the reversal probability become zero noted at energy barrier of 2348 k B T. The higest zero-field switching probability of 55% attained for energy barrier of 60 k B T which corespond to magnetif field of 150 Oe for switching.

  7. Zero-field magnetic response functions in Landau levels

    PubMed Central

    Gao, Yang; Niu, Qian

    2017-01-01

    We present a fresh perspective on the Landau level quantization rule; that is, by successively including zero-field magnetic response functions at zero temperature, such as zero-field magnetization and susceptibility, the Onsager’s rule can be corrected order by order. Such a perspective is further reinterpreted as a quantization of the semiclassical electron density in solids. Our theory not only reproduces Onsager’s rule at zeroth order and the Berry phase and magnetic moment correction at first order but also explains the nature of higher-order corrections in a universal way. In applications, those higher-order corrections are expected to curve the linear relation between the level index and the inverse of the magnetic field, as already observed in experiments. Our theory then provides a way to extract the correct value of Berry phase as well as the magnetic susceptibility at zero temperature from Landau level fan diagrams in experiments. Moreover, it can be used theoretically to calculate Landau levels up to second-order accuracy for realistic models. PMID:28655849

  8. Zero-field edge plasmons in a magnetic topological insulator [Zero-field edge magnetoplasmons in a magnetic topological insulator

    SciTech Connect

    Mahoney, Alice C.; Colless, James I.; Peeters, Lucas

    Incorporating ferromagnetic dopants into three-dimensional topological insulator thin films has recently led to the realisation of the quantum anomalous Hall effect. These materials are of great interest since they may support electrical currents that flow without resistance, even at zero magnetic field. To date, the quantum anomalous Hall effect has been investigated using low-frequency transport measurements. However, transport results can be difficult to interpret due to the presence of parallel conductive paths, or because additional non-chiral edge channels may exist. Here we move beyond transport measurements by probing the microwave response of a magnetised disk of Cr-(Bi,Sb) 2Te 3. Wemore » identify features associated with chiral edge plasmons, a signature that robust edge channels are intrinsic to this material system. Finally, our results provide a measure of the velocity of edge excitations without contacting the sample, and pave the way for an on-chip circuit element of practical importance: the zero-field microwave circulator.« less

  9. Zero-field edge plasmons in a magnetic topological insulator [Zero-field edge magnetoplasmons in a magnetic topological insulator

    DOE PAGES

    Mahoney, Alice C.; Colless, James I.; Peeters, Lucas; ...

    2017-11-28

    Incorporating ferromagnetic dopants into three-dimensional topological insulator thin films has recently led to the realisation of the quantum anomalous Hall effect. These materials are of great interest since they may support electrical currents that flow without resistance, even at zero magnetic field. To date, the quantum anomalous Hall effect has been investigated using low-frequency transport measurements. However, transport results can be difficult to interpret due to the presence of parallel conductive paths, or because additional non-chiral edge channels may exist. Here we move beyond transport measurements by probing the microwave response of a magnetised disk of Cr-(Bi,Sb) 2Te 3. Wemore » identify features associated with chiral edge plasmons, a signature that robust edge channels are intrinsic to this material system. Finally, our results provide a measure of the velocity of edge excitations without contacting the sample, and pave the way for an on-chip circuit element of practical importance: the zero-field microwave circulator.« less

  10. Direct writing of room temperature and zero field skyrmion lattices by a scanning local magnetic field

    NASA Astrophysics Data System (ADS)

    Zhang, Senfu; Zhang, Junwei; Zhang, Qiang; Barton, Craig; Neu, Volker; Zhao, Yuelei; Hou, Zhipeng; Wen, Yan; Gong, Chen; Kazakova, Olga; Wang, Wenhong; Peng, Yong; Garanin, Dmitry A.; Chudnovsky, Eugene M.; Zhang, Xixiang

    2018-03-01

    Magnetic skyrmions are topologically protected nanoscale spin textures exhibiting fascinating physical behaviors. Recent observations of room temperature skyrmions in sputtered multilayer films are an important step towards their use in ultra-low power devices. Such practical applications prefer skyrmions to be stable at zero magnetic fields and room temperature. Here, we report the creation of skyrmion lattices in Pt/Co/Ta multilayers by a scanning local field using magnetic force microscopy tips. We also show that those newly created skyrmion lattices are stable at both room temperature and zero fields. Lorentz transmission electron microscopy measurements reveal that the skyrmions in our films are of Néel-type. To gain a deeper understanding of the mechanism behind the creation of a skyrmion lattice by the scanning of local fields, we perform micromagnetic simulations and find the experimental results to be in agreement with our simulation data. This study opens another avenue for the creation of skyrmion lattices in thin films.

  11. Slow magnetic relaxation at zero field in the tetrahedral complex [Co(SPh)4]2-.

    PubMed

    Zadrozny, Joseph M; Long, Jeffrey R

    2011-12-28

    The Ph(4)P(+) salt of the tetrahedral complex [Co(SPh)(4)](2-), possessing an S = (3)/(2) ground state with an axial zero-field splitting of D = -70 cm(-1), displays single-molecule magnet behavior in the absence of an applied magnetic field. At very low temperatures, ac magnetic susceptibility data show the magnetic relaxation time, τ, to be temperature-independent, while above 2.5 K thermally activated Arrhenius behavior is apparent with U(eff) = 21(1) cm(-1) and τ(0) = 1.0(3) × 10(-7) s. Under an applied field of 1 kOe, τ more closely approximates Arrhenius behavior over the entire temperature range. Upon dilution of the complex within a matrix of the isomorphous compound (Ph(4)P)(2)[Zn(SPh)(4)], ac susceptibility data reveal the molecular nature of the slow magnetic relaxation and indicate that the quantum tunneling pathway observed at low temperatures is likely mediated by intermolecular dipolar interactions. © 2011 American Chemical Society

  12. Magnetic irreversibility: An important amendment in the zero-field-cooling and field-cooling method

    NASA Astrophysics Data System (ADS)

    Teixeira Dias, Fábio; das Neves Vieira, Valdemar; Esperança Nunes, Sabrina; Pureur, Paulo; Schaf, Jacob; Fernanda Farinela da Silva, Graziele; de Paiva Gouvêa, Cristol; Wolff-Fabris, Frederik; Kampert, Erik; Obradors, Xavier; Puig, Teresa; Roa Rovira, Joan Josep

    2016-02-01

    The present work reports about experimental procedures to correct significant deviations of magnetization data, caused by magnetic relaxation, due to small field cycling by sample transport in the inhomogeneous applied magnetic field of commercial magnetometers. The extensively used method for measuring the magnetic irreversibility by first cooling the sample in zero field, switching on a constant applied magnetic field and measuring the magnetization M(T) while slowly warming the sample, and subsequently measuring M(T) while slowly cooling it back in the same field, is very sensitive even to small displacement of the magnetization curve. In our melt-processed YBaCuO superconducting sample we observed displacements of the irreversibility limit up to 7 K in high fields. Such displacements are detected only on confronting the magnetic irreversibility limit with other measurements, like for instance zero resistance, in which the sample remains fixed and so is not affected by such relaxation. We measured the magnetic irreversibility, Tirr(H), using a vibrating sample magnetometer (VSM) from Quantum Design. The zero resistance data, Tc0(H), were obtained using a PPMS from Quantum Design. On confronting our irreversibility lines with those of zero resistance, we observed that the Tc0(H) data fell several degrees K above the Tirr(H) data, which obviously contradicts the well known properties of superconductivity. In order to get consistent Tirr(H) data in the H-T plane, it was necessary to do a lot of additional measurements as a function of the amplitude of the sample transport and extrapolate the Tirr(H) data for each applied field to zero amplitude.

  13. Zero-field optical magnetic resonance study of phosphorus donors in 28-silicon

    NASA Astrophysics Data System (ADS)

    Morse, Kevin J.; Dluhy, Phillip; Huber, Julian; Salvail, Jeff Z.; Saeedi, Kamyar; Riemann, Helge; Abrosimov, Nikolay V.; Becker, Peter; Pohl, Hans-Joachim; Simmons, S.; Thewalt, M. L. W.

    2018-03-01

    Donor spins in silicon are some of the most promising qubits for upcoming solid-state quantum technologies. The nuclear spins of phosphorus donors in enriched silicon have among the longest coherence times of any solid-state system as well as simultaneous high fidelity qubit initialization, manipulation, and readout. Here we characterize the phosphorus in silicon system in the regime of "zero" magnetic field, where a singlet-triplet spin clock transition can be accessed, using laser spectroscopy and magnetic resonance methods. We show the system can be optically hyperpolarized and has ˜10 s Hahn echo coherence times, even for applied static magnetic fields below Earth's field.

  14. Zero-field-cooled/field-cooled magnetization study of Dendrimer model

    NASA Astrophysics Data System (ADS)

    Arejdal, M.; Bahmad, L.; Benyoussef, A.

    2017-01-01

    Being motivated by Dendrimer model with mixed spins σ=3 and S=7/2, we investigated the magnetic nanoparticle system in this study. We analyzed and discussed the ground-state phase diagrams and the stable phases. Then, we elaborated and explained the magnetic properties of the system by using Monte Carlo Simulations (MCS) in the framework of the Ising model. In this way, we determined the blocking temperature, which is deduced through studying the partial-total magnetization and susceptibility as a function of the temperature, and we established the effects of both the exchange coupling interaction and the crystal field on the hysteresis loop.

  15. Magnetic resonance studies of atomic hydrogen at zero field and low temperature: Recombination and binding on liquid helium

    NASA Astrophysics Data System (ADS)

    Jochemsen, R.; Morrow, M.; Berlinsky, A. J.; Hardy, W. N.

    1982-07-01

    Magnetic resonance studies at zero field are reported for atomic hydrogen gas confined in a closed glass bulb with helium-coated walls for T < 1 K in a dilution refrigerator. Low-energy r.f. discharge pulses have been used to produce H atoms at temperatures as low as T = 0.06 K. The atom density nH (10 9 < nH < 10 13) measured by the strength of the free induction decay signal, follows a second-order rate equation {dn H}/{dt} = -Kn H2. At the lowest temperatures recombination is dominated by the process H + H+ wall → H 2 + wall. From the temperature dependence of the rate constant K we have determined the binding energy of H on liquid 4He and 3He, and also the cross section for recombination on the surface.

  16. μ SR study of NaCaNi2F7 in zero field and applied longitudinal magnetic field

    NASA Astrophysics Data System (ADS)

    Cai, Yipeng; Wilson, Murray; Hallas, Alannah; Liu, Lian; Frandsen, Benjamin; Dunsiger, Sarah; Krizan, Jason; Cava, Robert; Uemura, Yasutomo; Luke, Graeme

    Rich physics of abundant magnetic ground states has been realized in the A2B2X7 geometrically frustrated magnetic pyrochlores. Recently, a new spin-1 Ni2+ pyrochlore, NaCaNi2F7, was synthesized and shown to have spin freezing at 3.6 K with a frustration index of f 36 and antiferromagnetic exchange interactions [1] . This structure has chemical disorder on the A site caused by randomly distributed Ca and Na ions, which causes bond disorder around the magnetic Ni sites. We present Zero Field (ZF) and Longitudinal Field (LF) muon spin rotation (μSR) measurements on this single crystal pyrochlore. Our data shows that the Ni2+ spins start freezing around 4 K giving a static local field of 140 G. The data show no oscillations down to 75 mK which indicates no long range magnetic order. They are well described by the dynamic Gaussian Kubo-Toyabe function with a non-zero hopping rate that is not easily decoupled with an applied longitudinal field, which implies persistent spin dynamics down to 75 mK.

  17. EPR and magnetization studies on single crystals of a heterometallic (Cu II and Cr III) complex: Zero-field splitting determination

    NASA Astrophysics Data System (ADS)

    Novosel, Nikolina; Žilić, Dijana; Pajić, Damir; Jurić, Marijana; Perić, Berislav; Zadro, Krešo; Rakvin, Boris; Planinić, Pavica

    2008-10-01

    Magnetic properties of single crystals of the heterometallic complex [Cu(bpy) 3] 2[Cr(C 2O 4) 3]NO 3·9H 2O (bpy = 2,2'-bipyridine) have been investigated. From the recorded EPR spectra, the spin-Hamiltonian parameters have been determined. The magnetization measurements have shown magnetic anisotropy at low temperatures, which has been analysed as a result of the zero-field splitting of the Cr III ion. By fitting the exactly derived magnetization expression to the measured magnetization data, the axial zero-field splitting parameter, D, has been calculated. Comparing to the EPR measurements, it has been confirmed that D can be determined from the measurements of the macroscopic magnetization on the single crystals.

  18. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab-initio Studies of Zero-Field Splittings

    DOE PAGES

    Stavretis, Shelby E.; Atanasov, Mihail; Podlesnyak, Andrey A.; ...

    2015-10-02

    Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H 2TPP = tetraphenylporphyrin) are determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm –1 for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm –1, E = 0.1(2) cm –1 and D = 13.4(6) cm –1, E = 0.3(6) cm –1 for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm –1 for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series.more » The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the 6A 1 ground state. D was calculated from wave functions of the electronic multiplets spanned by the d 5 configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX 6 3- complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies e λ X (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the experimentally

  19. Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.

    PubMed

    Stavretis, Shelby E; Atanasov, Mihail; Podlesnyak, Andrey A; Hunter, Seth C; Neese, Frank; Xue, Zi-Ling

    2015-10-19

    Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H₂TPP = tetraphenylporphyrin) have been directly determined by inelastic neutron scattering (INS). The ZFS values are D = 4.49(9) cm⁻¹ for tetragonal polycrystalline [Fe(TPP)F], and D = 8.8(2) cm⁻¹, E = 0.1(2) cm⁻¹ and D = 13.4(6) cm⁻¹, E = 0.3(6) cm⁻¹ for monoclinic polycrystalline [Fe(TPP)Br] and [Fe(TPP)I], respectively. Along with our recent report of the ZFS value of D = 6.33(8) cm⁻¹ for tetragonal polycrystalline [Fe(TPP)Cl], these data provide a rare, complete determination of ZFS parameters in a metalloporphyrin halide series. The electronic structure of [Fe(TPP)X] (X = F, Cl, Br, I) has been studied by multireference ab initio methods: the complete active space self-consistent field (CASSCF) and the N-electron valence perturbation theory (NEVPT2) with the aim of exploring the origin of the large and positive zero-field splitting D of the ⁶A₁ ground state. D was calculated from wave functions of the electronic multiplets spanned by the d⁵ configuration of Fe(III) along with spin–orbit coupling accounted for by quasi degenerate perturbation theory. Results reproduce trends of D from inelastic neutron scattering data increasing in the order from F, Cl, Br, to I. A mapping of energy eigenvalues and eigenfunctions of the S = 3/2 excited states on ligand field theory was used to characterize the σ- and π-antibonding effects decreasing from F to I. This is in agreement with similar results deduced from ab initio calculations on CrX₆³⁻ complexes and also with the spectrochemical series showing a decrease of the ligand field in the same directions. A correlation is found between the increase of D and decrease of the π- and σ-antibonding energies e(λ)(X) (λ = σ, π) in the series from X = F to I. Analysis of this correlation using second-order perturbation theory expressions in terms of angular overlap parameters rationalizes the

  20. Direct Imaging of a Zero-Field Target Skyrmion and Its Polarity Switch in a Chiral Magnetic Nanodisk

    NASA Astrophysics Data System (ADS)

    Zheng, Fengshan; Li, Hang; Wang, Shasha; Song, Dongsheng; Jin, Chiming; Wei, Wenshen; Kovács, András; Zang, Jiadong; Tian, Mingliang; Zhang, Yuheng; Du, Haifeng; Dunin-Borkowski, Rafal E.

    2017-11-01

    A target Skyrmion is a flux-closed spin texture that has twofold degeneracy and is promising as a binary state in next generation universal memories. Although its formation in nanopatterned chiral magnets has been predicted, its observation has remained challenging. Here, we use off-axis electron holography to record images of target Skyrmions in a 160-nm-diameter nanodisk of the chiral magnet FeGe. We compare experimental measurements with numerical simulations, demonstrate switching between two stable degenerate target Skyrmion ground states that have opposite polarities and rotation senses, and discuss the observed switching mechanism.

  1. Di-nuclear Cu(I) Complex with Combined Bright TADF and Phosphorescence. Zero-Field Splitting and Spin-Lattice Relaxation Effects of the Triplet State.

    PubMed

    Schinabeck, Alexander; Leitl, Markus J; Yersin, Hartmut

    2018-05-11

    The three-fold bridged di-nuclear Cu(I) complex Cu 2 (µ-I) 2 (1N-n-butyl-5-diphenyl-phosphino-1,2,4-triazole) 3 , Cu 2 I 2 (P^N) 3 , shows bright thermally activated delayed fluorescence (TADF) as well as phosphorescence at ambient temperature with a total quantum yield of 85 % at an emission decay time of 7 μs. The singlet(S 1 )-triplet(T 1 ) energy gap is as small as only 430 cm -1 (54 meV). Spin-orbit-coupling induces a short-lived phosphorescence with a decay time of 52 μs (T = 77 K) and a distinct zero-field splitting (ZFS) of T 1 into substates by ≈ 2.5 cm -1 (0.3 meV). Below T ≈ 10 K, effects of spin-lattice relaxation (SLR) are observed and agree with the size of ZFS. According to the combined phosphorescence and TADF, the overall emission decay time is reduced by ≈ 13 % as compared to the TADF-only process. The compound may potentially be applied in solution-processed OLEDs exploiting both the singlet and triplet harvesting mechanisms.

  2. Level crossings and zero-field splitting in the {Cr8}-cubane spin cluster studied using inelastic neutron scattering and magnetization

    NASA Astrophysics Data System (ADS)

    Vaknin, D.; Garlea, V. O.; Demmel, F.; Mamontov, E.; Nojiri, H.; Martin, C.; Chiorescu, I.; Qiu, Y.; Kögerler, P.; Fielden, J.; Engelhardt, L.; Rainey, C.; Luban, M.

    2010-11-01

    Inelastic neutron scattering (INS) in variable magnetic field and high-field magnetization measurements in the millikelvin temperature range were performed to gain insight into the low-energy magnetic excitation spectrum and the field-induced level crossings in the molecular spin cluster {Cr8}-cubane. These complementary techniques provide consistent estimates of the lowest level-crossing field. The overall features of the experimental data are explained using an isotropic Heisenberg model, based on three distinct exchange interactions linking the eight CrIII paramagnetic centers (spins s = 3/2), that is supplemented with a relatively large molecular magnetic anisotropy term for the lowest S = 1 multiplet. It is noted that the existence of the anisotropy is clearly evident from the magnetic field dependence of the excitations in the INS measurements, while the magnetization measurements are not sensitive to its effects.

  3. Level crossings and zero-field splitting in the {Cr8}-cubane spin-cluster studied using inelastic neutron scattering and magnetization

    SciTech Connect

    Vaknin, D.; Garlea, Vasile O; Demmel, F.

    Inelastic neutron scattering (INS) in variable magnetic field and high-field magnetization measurements in the millikelvin temperature range were performed to gain insight into the low-energy magnetic excitation spectrum and the field-induced level crossings in the molecular spin cluster {Cr8}-cubane. These complementary techniques provide consistent estimates of the lowest level-crossing field. The overall features of the experimental data are explained using an isotropic Heisenberg model, based on three distinct exchange interactions linking the eight CrIII paramagnetic centers (spins s = 3/2), that is supplemented with a relatively large molecular magnetic anisotropy term for the lowest S = 1 multiplet. It ismore » noted that the existence of the anisotropy is clearly evident from the magnetic field dependence of the excitations in the INS measurements, while the magnetization measurements are not sensitive to its effects.« less

  4. The reversal of the spontaneous exchange bias effect and zero-field-cooling magnetization in La1.5Sr0.5Co1-xFexMnO6: the effect of Fe doping.

    PubMed

    Zhang, H G; Xie, L; Liu, X C; Xiong, M X; Cao, L L; Li, Y T

    2017-09-20

    The crystal structure, electronic structure and magnetic properties were systematically studied in a series of Fe-doped La 1.5 Sr 0.5 CoMnO 6 double perovskites. The X-ray diffraction patterns of the samples are all refined with a rhombohedral (R3[combining macron]c) structure. The parameters a and c continuously increase with increasing Fe doping concentration x. X-ray photoelectron spectroscopy (XPS) spectra of the Mn, Co, and Fe 2p core levels, consistent with the soft X-ray absorption spectroscopy (XAS) spectra of Mn, Co, and Fe L 2,3 edges, indicate that their valence states are Mn 3+ and Mn 4+ , Co 2+ and Co 3+ , and Fe 3+ , respectively. However, relative to samples with x ≤ 0.1, there is an abrupt change of photon energy in the Co- and Fe-2p XAS spectra for x ≥ 0.2, implying the spin state transition is from high to low. In addition, this is further confirmed by a comparison between the calculated effective spin moment from the paramagnetic data and the theoretical value. Interestingly, we demonstrate the reversal of both zero-field-cooling magnetization and the sign switching of the spontaneous exchange bias (SEB) with the doping concentration from magnetic measurements. The magnetization reverses from positive to negative with the temperature decreasing across the compensation temperature at the critical concentration x = 0.2. Meanwhile, the exchange bias field of the SEB reverses from large negative values to positive ones. Our findings allow us to propose that the spin state transition caused by inhomogeneity is considered to play an important role in the reversal of the magnetization and the SEB effect.

  5. Synthesis, spectroscopic characterization, and determination of the solution association energy of the dimer [Co{N(SiMe3)2}2]2: magnetic studies of low-coordinate Co(II) silylamides [Co{N(SiMe3)2}2L] (L = PMe3, pyridine, and THF) and related species that reveal evidence of very large zero-field splittings.

    PubMed

    Bryan, Aimee M; Long, Gary J; Grandjean, Fernande; Power, Philip P

    2013-10-21

    The synthesis, magnetic, and spectroscopic characteristics of the synthetically useful dimeric cobalt(II) silylamide complex [Co{N(SiMe3)2}2]2 (1) and several of its Lewis base complexes have been investigated. Variable-temperature nuclear magnetic resonance (NMR) spectroscopy of 1 showed that it exists in a monomer-dimer equilibrium in benzene solution and has an association energy (ΔGreacn) of -0.30(20) kcal mol(-1) at 300 K. Magnetic data for the polycrystalline, red-brown [Co{N(SiMe3)2}2]2 (1) showed that it displays strong antiferromagnetic exchange coupling, expressed as -2JexS1S2, between the two S = (3)/2 cobalt(II) centers with a Jex value of -215(5) cm(-1), which is consistent with its bridged dimeric structure in the solid state. The electronic spectrum of 1 in solution is reported for the first time, and it is shown that earlier reports of the melting point, synthesis, electronic spectrum, and magnetic studies of the monomer "Co{N(SiMe3)2}2" are consistent with those of the bright green-colored tetrahydrofuran (THF) complex [Co{N(SiMe3)2}2(THF)] (4). Treatment of 1 with various Lewis bases yielded monomeric three-coordinated species-[Co{N(SiMe3)2}2(PMe3)] (2), and [Co{N(SiMe3)2}2(THF)] (4), as well as the previously reported [Co{N(SiMe3)2}2(py)] (3)-and the four-coordinated species [Co{N(SiMe3)2}2(py)2] (5) in good yields. The paramagnetic complexes 2-4 were characterized by electronic and (1)H NMR spectroscopy, and by X-ray crystallography in the case of 2 and 4. Magnetic studies of 2-5 and of the known three-coordinated cobalt(II) species [Na(12-crown-4)2][Co{N(SiMe3)2}3] (6) showed that they have considerably larger χMT products and, hence, magnetic moments, than the spin-only values of 1.875 emu K mol(-1) and 3.87 μB, which is indicative of a significant zero-field splitting and g-tensor anisotropy resulting from the pseudo-trigonal crystal field. A fit of χMT for 2-6 yields a large g-tensor anisotropy, large negative D-values (between -62 cm(-1

  6. Magnetic susceptibility and ground-state zero-field splitting in high-spin mononuclear manganese(III) of inverted N-methylated porphyrin complexes: Mn(2-NCH3NCTPP)Br.

    PubMed

    Hung, Sheng-Wei; Yang, Fuh-An; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu

    2008-08-18

    The crystal structures of diamagnetic dichloro(2-aza-2-methyl-5,10,15,20-tetraphenyl-21-carbaporphyrinato-N,N',N'')-tin(IV) methanol solvate [Sn(2-NCH 3NCTPP)Cl 2.2(0.2MeOH); 6.2(0.2MeOH)] and paramagnetic bromo(2-aza-2-methyl-5,10,15,20-tetraphenyl-21-carbaporphyrinato-N,N',N'')-manganese(III) [Mn(2-NCH 3NCTPP)Br; 5] were determined. The coordination sphere around Sn (4+) in 6.2(0.2MeOH) is described as six-coordinate octahedron ( OC-6) in which the apical site is occupied by two transoid Cl (-) ligands, whereas for the Mn (3+) ion in 5, it is a five-coordinate square pyramid ( SPY-5) in which the unidentate Br (-) ligand occupies the axial site. The g value of 9.19 (or 10.4) measured from the parallel polarization (or perpendicular polarization) of X-band EPR spectra at 4 K is consistent with a high spin mononuclear manganese(III) ( S = 2) in 5. The magnitude of axial ( D) and rhombic ( E) zero-field splitting (ZFS) for the mononuclear Mn(III) in 5 were determined approximately as -2.4 cm (-1) and -0.0013 cm (-1), respectively, by paramagnetic susceptibility measurements and conventional EPR spectroscopy. Owing to weak C(45)-H(45A)...Br(1) hydrogen bonds, the mononuclear Mn(III) neutral molecules of 5 are arranged in a one-dimensional network. A weak Mn(III)...Mn(III) ferromagnetic interaction ( J = 0.56 cm (-1)) operates via a [Mn(1)-C(2)-C(1)-N(4)-C(45)-H(45A)...Br(1)-Mn(1)] superexchange pathway in complex 5.

  7. Nuclear magnetic resonance of laser-polarized noble gases in molecules, materials and organisms

    SciTech Connect

    Goodson, Boyd McLean

    1999-12-01

    Conventional nuclear magnetic resonance (NMR) spectroscopy and magnetic resonance imaging (MRI) are fundamentally challenged by the insensitivity that stems from the ordinarily low spin polarization achievable in even the strongest NMR magnets. However, by transferring angular momentum from laser light to electronic and nuclear spins, optical pumping methods can increase the nuclear spin polarization of noble gases by several orders of magnitude, thereby greatly enhancing their NMR sensitivity. This dissertation is primarily concerned with the principles and practice of optically pumped nuclear magnetic resonance (OPNMR). The enormous sensitivity enhancement afforded by optical pumping noble gases can be exploited to permitmore » a variety of novel NMR experiments across many disciplines. Many such experiments are reviewed, including the void-space imaging of organisms and materials, NMR and MRI of living tissues, probing structure and dynamics of molecules in solution and on surfaces, and zero-field NMR and MRI.« less

  8. Spectroscopic and magnetic properties of Fe2+ (3d6; S = 2) ions in Fe(NH4)2(SO4)2·6H2O - Modeling zero-field splitting and Zeeman electronic parameters by microscopic spin Hamiltonian approach

    NASA Astrophysics Data System (ADS)

    Zając, Magdalena; Rudowicz, Czesław; Ohta, Hitoshi; Sakurai, Takahiro

    2018-03-01

    Utilizing the package MSH/VBA, based on the microscopic spin Hamiltonian (MSH) approach, spectroscopic and magnetic properties of Fe2+ (3d6; S = 2) ions at (nearly) orthorhombic sites in Fe(NH4)2(SO4)2·6H2O (FASH) are modeled. The zero-field splitting (ZFS) parameters and the Zeeman electronic (Ze) factors are predicted for wide ranges of values of the microscopic parameters, i.e. the spin-orbit (λ), spin-spin (ρ) coupling constants, and the crystal-field (ligand-field) energy levels (Δi) within the 5D multiplet. This enables to consider the dependence of the ZFS parameters bkq (in the Stevens notation), or the conventional ones (e.g., D and E), and the Zeeman factors gi on λ, ρ, and Δi. By matching the theoretical SH parameters and the experimental ones measured by electron magnetic resonance (EMR), the values of λ, ρ, and Δi best describing Fe2+ ions in FASH are determined. The novel aspect is prediction of the fourth-rank ZFS parameters and the ρ(spin-spin)-related contributions, not considered in previous studies. The higher-order contributions to the second- and fourth-rank ZFSPs are found significant. The MSH predictions provide guidance for high-magnetic field and high-frequency EMR (HMF-EMR) measurements and enable assessment of suitability of FASH for application as high-pressure probes for HMF-EMR studies. The method employed here and the present results may be also useful for other structurally related Fe2+ (S = 2) systems.

  9. Microwave resonant and zero-field absorption study of doped magnetite prepared by a co-precipitation method.

    PubMed

    Aphesteguy, Juan Carlos; Jacobo, Silvia E; Lezama, Luis; Kurlyandskaya, Galina V; Schegoleva, Nina N

    2014-06-19

    Fe3O4 and ZnxFe3-xO4 pure and doped magnetite magnetic nanoparticles (NPs) were prepared in aqueous solution (Series A) or in a water-ethyl alcohol mixture (Series B) by the co-precipitation method. Only one ferromagnetic resonance line was observed in all cases under consideration indicating that the materials are magnetically uniform. The shortfall in the resonance fields from 3.27 kOe (for the frequency of 9.5 GHz) expected for spheres can be understood taking into account the dipolar forces, magnetoelasticity, or magnetocrystalline anisotropy. All samples show non-zero low field absorption. For Series A samples the grain size decreases with an increase of the Zn content. In this case zero field absorption does not correlate with the changes of the grain size. For Series B samples the grain size and zero field absorption behavior correlate with each other. The highest zero-field absorption corresponded to 0.2 zinc concentration in both A and B series. High zero-field absorption of Fe3O4 ferrite magnetic NPs can be interesting for biomedical applications.

  10. Zero-field splitting in the isoelectronic aqueous Gd(III) and Eu(II) complexes from a first principles analysis

    NASA Astrophysics Data System (ADS)

    Khan, S.; Peters, V.; Kowalewski, J.; Odelius, M.

    2018-03-01

    The zero-field splitting (ZFS) of the ground state octet in aqueous Eu(II) and Gd(III) solutions was investigated through multi- configurational quantum chemical calculations and ab initio molecular dynamics (AIMD) simulations. Investigation of the ZFS of the lanthanide ions is essential to understand the electron spin dynamics and nuclear spin relaxation around paramagnetic ions and consequently the mechanisms underlying applications like magnetic resonance imaging. We found by comparing clusters at identical geometries but different metallic centres that there is not a simple relationship for their ZFS, in spite of the complexes being isoelectronic - each containing 7 unpaired f electrons. Through sampling it was established that inclusion of the first hydration shell has a dominant (over 90 %) influence on the ZFS. Extended sampling of aqueous Gd(III) showed that the 2 nd order spin Hamiltonian formalism is valid and that the rhombic ZFS component is decisive.

  11. Zero-field dichroism in the solar chromosphere.

    PubMed

    Sainz, R Manso; Bueno, J Trujillo

    2003-09-12

    We explain the linear polarization of the Ca ii infrared triplet observed close to the edge of the solar disk. In particular, we demonstrate that the physical origin of the enigmatic polarizations of the 866.2 and 854.2 nm lines lies in the existence of atomic polarization in their metastable (2)D(3)(/2, 5/2) lower levels, which produces differential absorption of polarization components (dichroism). To this end, we have solved the problem of the generation and transfer of polarized radiation by taking fully into account all the relevant optical pumping mechanisms in multilevel atomic models. We argue that "zero-field" dichroism may be of great diagnostic value in astrophysics.

  12. Rapid and precise determination of zero-field splittings by terahertz time-domain electron paramagnetic resonance spectroscopy.

    PubMed

    Lu, Jian; Ozel, I Ozge; Belvin, Carina A; Li, Xian; Skorupskii, Grigorii; Sun, Lei; Ofori-Okai, Benjamin K; Dincă, Mircea; Gedik, Nuh; Nelson, Keith A

    2017-11-01

    Zero-field splitting (ZFS) parameters are fundamentally tied to the geometries of metal ion complexes. Despite their critical importance for understanding the magnetism and spectroscopy of metal complexes, they are not routinely available through general laboratory-based techniques, and are often inferred from magnetism data. Here we demonstrate a simple tabletop experimental approach that enables direct and reliable determination of ZFS parameters in the terahertz (THz) regime. We report time-domain measurements of electron paramagnetic resonance (EPR) signals associated with THz-frequency ZFSs in molecular complexes containing high-spin transition-metal ions. We measure the temporal profiles of the free-induction decays of spin resonances in the complexes at zero and nonzero external magnetic fields, and we derive the EPR spectra via numerical Fourier transformation of the time-domain signals. In most cases, absolute values of the ZFS parameters are extracted from the measured zero-field EPR frequencies, and the signs can be determined by zero-field measurements at two different temperatures. Field-dependent EPR measurements further allow refined determination of the ZFS parameters and access to the g -factor. The results show good agreement with those obtained by other methods. The simplicity of the method portends wide applicability in chemistry, biology and material science.

  13. Wide-range nuclear magnetic resonance detector

    NASA Technical Reports Server (NTRS)

    Sturman, J. C.; Jirberg, R. J.

    1972-01-01

    Compact and easy to use solid state nuclear magnetic resonance detector is designed for measuring field strength to 20 teslas in cryogenically cooled magnets. Extremely low noise and high sensitivity make detector applicable to nearly all types of analytical nuclear magnetic resonance measurements and can be used in high temperature and radiation environments.

  14. Introduction to Nuclear Magnetic Resonance

    NASA Technical Reports Server (NTRS)

    Manatt, Stanley L.

    1985-01-01

    The purpose of this paper is to try to give a short overview of what the status is on nuclear magnetic resonance (NMR). It's a subject where one really has to spend some time to look at the physics in detail to develop a proper working understanding. I feel it's not appropriate to present to you density matrices, Hamiltonians of all sorts, and differential equations representing the motion of spins. I'm really going to present some history and status, and show a few very simple concepts involved in NMR. It is a form of radio frequency spectroscopy and there are a great number of nuclei that can be studied very usefully with the technique. NMR requires a magnet, a r.f. transmitter/receiver system, and a data acquisition system.

  15. Nuclear Magnetic Resonance Trackbed Moisture Sensor System

    DOT National Transportation Integrated Search

    2018-02-01

    In this initial phase, conducted from March 2015 through December 2016, Vista Clara and its subcontractor Zetica Rail successfully developed and tested a man-portable, non-invasive spot-check nuclear magnetic resonance (NMR) moisture sensor that dire...

  16. Edward Purcell and Nuclear Magnetic Resonance (NMR)

    Science.gov Websites

    "development of new methods for nuclear magnetic precision measurements and discoveries in educated and inspired a generation of physicists, who refer to it often, and depend on it utterly.1 Purcell : A Precise Determination of the Proton Magnetic Moment in Bohr Magnetons; Physical Review, Vol. 76

  17. An improved nuclear magnetic resonance spectrometer

    NASA Technical Reports Server (NTRS)

    Elleman, D. D.; Manatt, S. L.

    1967-01-01

    Cylindrical sample container provides a high degree of nuclear stabilization to a nuclear magnetic resonance /nmr/ spectrometer. It is placed coaxially about the nmr insert and contains reference sample that gives a signal suitable for locking the field and frequency of an nmr spectrometer with a simple audio modulation system.

  18. Stabilization of the electron-nuclear spin orientation in quantum dots by the nuclear quadrupole interaction.

    PubMed

    Dzhioev, R I; Korenev, V L

    2007-07-20

    The nuclear quadrupole interaction eliminates the restrictions imposed by hyperfine interaction on the spin coherence of an electron and nuclei in a quantum dot. The strain-induced nuclear quadrupole interaction suppresses the nuclear spin flip and makes possible the zero-field dynamic nuclear polarization in self-organized InP/InGaP quantum dots. The direction of the effective nuclear magnetic field is fixed in space, thus quenching the magnetic depolarization of the electron spin in the quantum dot. The quadrupole interaction suppresses the zero-field electron spin decoherence also for the case of nonpolarized nuclei. These results provide a new vision of the role of the nuclear quadrupole interaction in nanostructures: it elongates the spin memory of the electron-nuclear system.

  19. Stabilization of the Electron-Nuclear Spin Orientation in Quantum Dots by the Nuclear Quadrupole Interaction

    NASA Astrophysics Data System (ADS)

    Dzhioev, R. I.; Korenev, V. L.

    2007-07-01

    The nuclear quadrupole interaction eliminates the restrictions imposed by hyperfine interaction on the spin coherence of an electron and nuclei in a quantum dot. The strain-induced nuclear quadrupole interaction suppresses the nuclear spin flip and makes possible the zero-field dynamic nuclear polarization in self-organized InP/InGaP quantum dots. The direction of the effective nuclear magnetic field is fixed in space, thus quenching the magnetic depolarization of the electron spin in the quantum dot. The quadrupole interaction suppresses the zero-field electron spin decoherence also for the case of nonpolarized nuclei. These results provide a new vision of the role of the nuclear quadrupole interaction in nanostructures: it elongates the spin memory of the electron-nuclear system.

  20. Nuclear magnetic resonance contrast agents

    DOEpatents

    Smith, P.H.; Brainard, J.R.; Jarvinen, G.D.; Ryan, R.R.

    1997-12-30

    A family of contrast agents for use in magnetic resonance imaging and a method of enhancing the contrast of magnetic resonance images of an object by incorporating a contrast agent of this invention into the object prior to forming the images or during formation of the images. A contrast agent of this invention is a paramagnetic lanthanide hexaazamacrocyclic molecule, where a basic example has the formula LnC{sub 16}H{sub 14}N{sub 6}. Important applications of the invention are in medical diagnosis, treatment, and research, where images of portions of a human body are formed by means of magnetic resonance techniques. 10 figs.

  1. Nuclear magnetic resonance contrast agents

    DOEpatents

    Smith, Paul H.; Brainard, James R.; Jarvinen, Gordon D.; Ryan, Robert R.

    1997-01-01

    A family of contrast agents for use in magnetic resonance imaging and a method of enhancing the contrast of magnetic resonance images of an object by incorporating a contrast agent of this invention into the object prior to forming the images or during formation of the images. A contrast agent of this invention is a paramagnetic lanthanide hexaazamacrocyclic molecule, where a basic example has the formula LnC.sub.16 H.sub.14 N.sub.6. Important applications of the invention are in medical diagnosis, treatment, and research, where images of portions of a human body are formed by means of magnetic resonance techniques.

  2. Zero-field quantum critical point in Ce0.91Yb0.09CoIn5

    NASA Astrophysics Data System (ADS)

    Singh, Y. P.; Adhikari, R. B.; Haney, D. J.; White, B. D.; Maple, M. B.; Dzero, M.; Almasan, C. C.

    2018-05-01

    We present results of specific heat, electrical resistance, and magnetoresistivity measurements on single crystals of the heavy-fermion superconducting alloy Ce0.91Yb0.09CoIn5 . Non-Fermi-liquid to Fermi-liquid crossovers are clearly observed in the temperature dependence of the Sommerfeld coefficient γ and resistivity data. Furthermore, we show that the Yb-doped sample with x =0.09 exhibits universality due to an underlying quantum phase transition without an applied magnetic field by utilizing the scaling analysis of γ . Fitting of the heat capacity and resistivity data based on existing theoretical models indicates that the zero-field quantum critical point is of antiferromagnetic origin. Finally, we found that at zero magnetic field the system undergoes a third-order phase transition at the temperature Tc 3≈7 K.

  3. Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex.

    PubMed

    Jiang, Shang-Da; Maganas, Dimitrios; Levesanos, Nikolaos; Ferentinos, Eleftherios; Haas, Sabrina; Thirunavukkuarasu, Komalavalli; Krzystek, J; Dressel, Martin; Bogani, Lapo; Neese, Frank; Kyritsis, Panayotis

    2015-10-14

    The high-spin (S = 1) tetrahedral Ni(II) complex [Ni{(i)Pr2P(Se)NP(Se)(i)Pr2}2] was investigated by magnetometry, spectroscopic, and quantum chemical methods. Angle-resolved magnetometry studies revealed the orientation of the magnetization principal axes. The very large zero-field splitting (zfs), D = 45.40(2) cm(-1), E = 1.91(2) cm(-1), of the complex was accurately determined by far-infrared magnetic spectroscopy, directly observing transitions between the spin sublevels of the triplet ground state. These are the largest zfs values ever determined--directly--for a high-spin Ni(II) complex. Ab initio calculations further probed the electronic structure of the system, elucidating the factors controlling the sign and magnitude of D. The latter is dominated by spin-orbit coupling contributions of the Ni ions, whereas the corresponding effects of the Se atoms are remarkably smaller.

  4. Zero-Field Ambient-Pressure Quantum Criticality in the Stoichiometric Non-Fermi Liquid System CeRhBi

    NASA Astrophysics Data System (ADS)

    Anand, Vivek K.; Adroja, Devashibhai T.; Hillier, Adrian D.; Shigetoh, Keisuke; Takabatake, Toshiro; Park, Je-Geun; McEwen, Keith A.; Pixley, Jedediah H.; Si, Qimiao

    2018-06-01

    We present the spin dynamics study of a stoichiometric non-Fermi liquid (NFL) system CeRhBi, using low-energy inelastic neutron scattering (INS) and muon spin relaxation (μSR) measurements. It shows evidence for an energy-temperature (E/T) scaling in the INS dynamic response and a time-field (t/Hη) scaling of the μSR asymmetry function indicating a quantum critical behavior in this compound. The E/T scaling reveals a local character of quantum criticality consistent with the power-law divergence of the magnetic susceptibility, logarithmic divergence of the magnetic heat capacity and T-linear resistivity at low temperature. The occurrence of NFL behavior and local criticality over a very wide dynamical range at zero field and ambient pressure without any tuning in this stoichiometric heavy fermion compound is striking, making CeRhBi a model system amenable to in-depth studies for quantum criticality.

  5. Basic physics of nuclear magnetic resonance.

    PubMed

    Patz, S

    1986-01-01

    This review of basic physics of nuclear magnetic resonance (NMR) discusses precession of magnetic nuclei in a static external field, introduces the concept of the rotating frame, and describes excitation of nuclei by an RF field. Treats subject of T1 and T2 relaxation from the dual viewpoints of (1) phenomena of relaxation times for both the longitudinal and transverse magnetization and (2) relaxation resulting from local field fluctuations. It describes practical ways in which T1 and T2 are measured (i.e., inversion recovery and spin-echo) and gives the value of the nuclear magnetization in thermodynamic equilibrium with a static external field. It discusses the reduction of NMR signal resulting from saturation. These concepts are related to clinical use with a set of four spin-echo images of a human head.

  6. Pressure dependence of zero-field splittings in organic triplets. II. Carbonyls

    NASA Astrophysics Data System (ADS)

    Chan, I. Y.; Qian, X. Q.

    1990-01-01

    We have conducted optically detected magnetic resonance (ODMR) experiments at pressure up to 40 kbar for neat biactyl (BA), neat benzil (BZ), and acetophenone (AP) doped in dibromobenzene (DBB). The pressure dependences of their zero-field splitting (ZFS) parameters D and E are reported. For BA and BZ systems, the ‖D‖ value decreases greatly with increasing pressure. This behavior is in contrast with that of benzophenone (BP), whose ‖D‖ value increases sigmoidally 13% over the same pressure range. These results may be rationalized in a qualitative theory based on pressure modulation of the spin-orbit coupling (SOC) contribution to the ZFS. ln aromatic ketones, lattice compression modifies the twist angle of the phenyl ring(s) relative to the carbonyl frame, thus changing the energy of the 3ππ* state relative to that of the 3nπ* state. This variation of the energy denominator in a second order perturbation enhances the SOC contribution to the ZFS. In comparison, the increase of spin-spin (SS) dipolar interaction by isotropic compression is relatively unimportant. Consistent with this picture, the very small 3ππ*-3nπ* energy gap produces an enormous pressure sensitivity of D and E in AP/DBB. The behavior of the ZFS in this case may be interpreted as a consequence of pressure tuning of the 3ππ* state through an anticrossing region. In addition, a new set of high frequency ODMR signals appears under pressure. This is attributed to a new site of AP having the 3nπ* as the phosphorescent triplet state. The pressure dependence of ZFS for benzil shows complicated fine structure. This is a testimony to the flexible nature of benzil in both the dihedral angle of the dicarbonyl fragment and the phenyl twist angle.

  7. Nuclear magnetic shielding in boronlike ions

    NASA Astrophysics Data System (ADS)

    Volchkova, A. M.; Varentsova, A. S.; Zubova, N. A.; Agababaev, V. A.; Glazov, D. A.; Volotka, A. V.; Shabaev, V. M.; Plunien, G.

    2017-10-01

    The relativistic treatment of the nuclear magnetic shielding effect in boronlike ions is presented. The leading-order contribution of the magnetic-dipole hyperfine interaction is calculated. Along with the standard second-order perturbation theory expression, the solutions of the Dirac equation in the presence of magnetic field are employed. All methods are found to be in agreement with each other and with the previous calculations for hydrogenlike and lithiumlike ions. The effective screening potential is used to account approximately for the interelectronic interaction.

  8. Zero field splitting fluctuations induced phase relaxation of Gd3+ in frozen solutions at cryogenic temperatures

    NASA Astrophysics Data System (ADS)

    Raitsimring, A.; Dalaloyan, A.; Collauto, A.; Feintuch, A.; Meade, T.; Goldfarb, D.

    2014-11-01

    Distance measurements using double electron-electron resonance (DEER) and Gd3+ chelates for spin labels (GdSL) have been shown to be an attractive alternative to nitroxide spin labels at W-band (95 GHz). The maximal distance that can be accessed by DEER measurements and the sensitivity of such measurements strongly depends on the phase relaxation of Gd3+ chelates in frozen, glassy solutions. In this work, we explore the phase relaxation of Gd3+-DOTA as a representative of GdSL in temperature and concentration ranges typically used for W-band DEER measurements. We observed that in addition to the usual mechanisms of phase relaxation known for nitroxide based spin labels, GdSL are subjected to an additional phase relaxation mechanism that features an increase in the relaxation rate from the center to the periphery of the EPR spectrum. Since the EPR spectrum of GdSL is the sum of subspectra of the individual EPR transitions, we attribute this field dependence to transition dependent phase relaxation. Using simulations of the EPR spectra and its decomposition into the individual transition subspectra, we isolated the phase relaxation of each transition and found that its rate increases with |ms|. We suggest that this mechanism is due to transient zero field splitting (tZFS), where its magnitude and correlation time are scaled down and distributed as compared with similar situations in liquids. This tZFS induced phase relaxation mechanism becomes dominant (or at least significant) when all other well-known phase relaxation mechanisms, such as spectral diffusion caused by nuclear spin diffusion, instantaneous and electron spin spectral diffusion, are significantly suppressed by matrix deuteration and low concentration, and when the temperature is sufficiently low to disable spin lattice interaction as a source of phase relaxation.

  9. Nuclear Magnetic Resonance Technology for Medical Studies.

    ERIC Educational Resources Information Center

    Budinger, Thomas F.; Lauterbur, Paul C.

    1984-01-01

    Reports on the status of nuclear magnetic resonance (NMR) from theoretical and clinical perspectives, reviewing NMR theory and relaxation parameters relevant to NMR imaging. Also reviews literature related to modern imaging strategies, signal-to-noise ratio, contrast agents, in vivo spectroscopy, spectroscopic imaging, clinical applications, and…

  10. Realization of zero-field skyrmions with high-density via electromagnetic manipulation in Pt/Co/Ta multilayers

    NASA Astrophysics Data System (ADS)

    He, Min; Peng, Licong; Zhu, Zhaozhao; Li, Gang; Cai, Jianwang; Li, Jianqi; Wei, Hongxiang; Gu, Lin; Wang, Shouguo; Zhao, Tongyun; Shen, Baogen; Zhang, Ying

    2017-11-01

    Taking advantage of the electron-current ability to generate, stabilize, and manipulate skyrmions prompts the application of skyrmion multilayers in room-temperature spintronic devices. In this study, the robust high-density skyrmions are electromagnetically generated from Pt/Co/Ta multilayers using Lorentz transmission electron microscopy. The skyrmion density is tunable and can be significantly enhanced. Remarkably, these generated skyrmions after optimized manipulation sustain at zero field with both the in-plane current and perpendicular magnetic field being switched off. The skyrmion generation and manipulation method demonstrated in this study opens up an alternative way to engineer skyrmion-based devices. The results also provide key data for further theoretical study to discover the nature of the interaction between the electric current and different spin configurations.

  11. Magnetic nuclear core restraint and control

    DOEpatents

    Cooper, Martin H.

    1979-01-01

    A lateral restraint and control system for a nuclear reactor core adaptable to provide an inherent decrease of core reactivity in response to abnormally high reactor coolant fluid temperatures. An electromagnet is associated with structure for radially compressing the core during normal reactor conditions. A portion of the structures forming a magnetic circuit are composed of ferromagnetic material having a curie temperature corresponding to a selected coolant fluid temperature. Upon a selected signal, or inherently upon a preselected rise in coolant temperature, the magnetic force is decreased a given amount sufficient to relieve the compression force so as to allow core radial expansion. The expanded core configuration provides a decreased reactivity, tending to shut down the nuclear reaction.

  12. Magnetic nuclear core restraint and control

    DOEpatents

    Cooper, Martin H.

    1978-01-01

    A lateral restraint and control system for a nuclear reactor core adaptable to provide an inherent decrease of core reactivity in response to abnormally high reactor coolant fluid temperatures. An electromagnet is associated with structure for radially compressing the core during normal reactor conditions. A portion of the structures forming a magnetic circuit are composed of ferromagnetic material having a curie temperature corresponding to a selected coolant fluid temperature. Upon a selected signal, or inherently upon a preselected rise in coolant temperature, the magnetic force is decreased a given amount sufficient to relieve the compression force so as to allow core radial expansion. The expanded core configuration provides a decreased reactivity, tending to shut down the nuclear reaction.

  13. Nuclear magnetic resonance properties of lunar samples.

    NASA Technical Reports Server (NTRS)

    Kline, D.; Weeks, R. A.

    1972-01-01

    Nuclear magnetic resonance spectra of Na-23, Al-27, and P-31 in fines samples 10084,60 and 14163,168 and in crystalline rock samples 12021,55 and 14321,166, have been recorded over a range of frequencies up to 20 MHz. A shift in the field at which maximum absorption occurs for all of the spectra relative to the field at which maximum absorption occurs for terrestrial analogues is attributed to a sample-dependent magnetic field at the Na, Al, and P sites opposing the laboratory field. The magnitude of these fields internal to the samples is sample dependent and varies from 5 to 10 G. These fields do not correlate with the iron content of the samples. However, the presence of single-domain particles of iron distributed throughout the plagioclase fraction that contains the principal fraction of Na and Al is inferred from electron magnetic resonance spectra shapes.

  14. Connection between Fermi contours of zero-field electrons and ν =1/2 composite fermions in two-dimensional systems

    NASA Astrophysics Data System (ADS)

    Ippoliti, Matteo; Geraedts, Scott D.; Bhatt, R. N.

    2017-07-01

    We investigate the relation between the Fermi sea (FS) of zero-field carriers in two-dimensional systems and the FS of the corresponding composite fermions which emerge in a high magnetic field at filling ν =1/2 , as the kinetic energy dispersion is varied. We study cases both with and without rotational symmetry and find that there is generally no straightforward relation between the geometric shapes and topologies of the two FSs. In particular, we show analytically that the composite Fermi liquid (CFL) is completely insensitive to a wide range of changes to the zero-field dispersion which preserve rotational symmetry, including ones that break the zero-field FS into multiple disconnected pieces. In the absence of rotational symmetry, we show that the notion of "valley pseudospin" in many-valley systems is generically not transferred to the CFL, in agreement with experimental observations. We also discuss how a rotationally symmetric band structure can induce a reordering of the Landau levels, opening interesting possibilities of observing higher-Landau-level physics in the high-field regime.

  15. Simple and Inexpensive Classroom Demonstrations of Nuclear Magnetic Resonance and Magnetic Resonance Imaging.

    ERIC Educational Resources Information Center

    Olson, Joel A.; Nordell, Karen J.; Chesnik, Marla A.; Landis, Clark R.; Ellis, Arthur B.; Rzchowski, M. S.; Condren, S. Michael; Lisensky, George C.

    2000-01-01

    Describes a set of simple, inexpensive, classical demonstrations of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) principles that illustrate the resonance condition associated with magnetic dipoles and the dependence of the resonance frequency on environment. (WRM)

  16. I. I. Rabi, Nuclear Magnetic Resonance (NMR), and Radar

    Science.gov Websites

    dropdown arrow Site Map A-Z Index Menu Synopsis I. I. Rabi, Nuclear Magnetic Resonance (NMR), and Radar Nobel Prize in Physics "for his resonance method for recording the magnetic properties of atomic the atomic clock, the laser and the diagnostic scanning of the human body by nuclear magnetic

  17. Unravelling the zero-field-splitting parameters in Pt-rich polymers with tuned spin-orbit coupling

    NASA Astrophysics Data System (ADS)

    Peroncik, Peter; McLaughlin, Ryan; Sun, Dali; Vardeny, Z. Valy

    2014-03-01

    Recently pi-conjugated polymers that contain heavy metal Platinum (Pt-polymers, Scientific Reports 3, 2653, 2013) have attracted substantial interest due to their strong and tunable spin-orbit coupling (SOC). The magnetic field effect (MFE), such as magneto-photoluminescence (MPL) is considered to be a viable approach to address the SOC strength in the organics. Alas conventional MFE up to several hundred Gauss is unable to overcome the relative large spin splitting energies in Pt-polymers due to their strong SOC. To overcome this difficulty we study the MPL response in two Pt-polymers at high magnetic field (up to several Telsa). We found that the MPL response is dominated by triplet excitons that are generated in record time, and from the MPL(B) response width we could obtained the triplet zero-field splitting (ZFS) parameters. We found that the ZFS parameters in the Pt-polymers are proportional to the intrachain Pt atom concentration. Research sponsored by the NSF (Grant No. DMR-1104495) and NSF-MRSEC (DMR 1121252) at the University of Utah.

  18. Chiral discrimination in nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Lazzeretti, Paolo

    2017-11-01

    Chirality is a fundamental property of molecules whose spatial symmetry is characterized by the absence of improper rotations, making them not superimposable to their mirror image. Chiral molecules constitute the elementary building blocks of living species and one enantiomer is favoured in general (e.g. L-aminoacids and D-sugars pervade terrestrial homochiral biochemistry) because most chemical reactions producing natural substances are enantioselective. Since the effect of chiral chemicals and drugs on living beings can be markedly different between enantiomers, the quest for practical spectroscopical methods to scrutinize chirality is an issue of great importance and interest. Nuclear magnetic resonance (NMR) is a topmost analytical technique, but spectrometers currently used are ‘blind’ to chirality, i.e. unable to discriminate the two mirror-image forms of a chiral molecule, because, in the absence of a chiral solvent, the spectral parameters, chemical shifts and spin-spin coupling constants are identical for enantiomers. Therefore, the development of new procedures for routine chiral recognition would offer basic support to scientists. However, in the presence of magnetic fields, a distinction between true and false chirality is mandatory. The former epitomizes natural optical activity, which is rationalized by a time-even pseudoscalar, i.e. the trace of a second-rank tensor, the mixed electric dipole/magnetic dipole polarizability. The Faraday effect, magnetic circular dichroism and magnetic optical activity are instead related to a time-odd axial vector. The present review summarizes recent theoretical and experimental efforts to discriminate enantiomers via NMR spectroscopy, with the focus on the deep connection between chirality and symmetry properties under the combined set of fundamental discrete operations, namely charge conjugation, parity (space inversion) and time (motion) reversal.

  19. In vivo nuclear magnetic resonance imaging

    NASA Technical Reports Server (NTRS)

    Leblanc, A.; Evans, H.; Bryan, R. N.; Johnson, P.; Schonfeld, E.; Jhingran, S. G.

    1984-01-01

    A number of physiological changes have been demonstrated in bone, muscle and blood after exposure of humans and animals to microgravity. Determining mechanisms and the development of effective countermeasures for long duration space missions is an important NASA goal. The advent of tomographic nuclear magnetic resonance imaging (NMR or MRI) gives NASA a way to greatly extend early studies of this phenomena in ways not previously possible; NMR is also noninvasive and safe. NMR provides both superb anatomical images for volume assessments of individual organs and quantification of chemical/physical changes induced in the examined tissues. The feasibility of NMR as a tool for human physiological research as it is affected by microgravity is demonstrated. The animal studies employed the rear limb suspended rat as a model of mucle atrophy that results from microgravity. And bedrest of normal male subjects was used to simulate the effects of microgravity on bone and muscle.

  20. Dynamic nuclear polarization in a magnetic resonance force microscope experiment.

    PubMed

    Issac, Corinne E; Gleave, Christine M; Nasr, Paméla T; Nguyen, Hoang L; Curley, Elizabeth A; Yoder, Jonilyn L; Moore, Eric W; Chen, Lei; Marohn, John A

    2016-04-07

    We report achieving enhanced nuclear magnetization in a magnetic resonance force microscope experiment at 0.6 tesla and 4.2 kelvin using the dynamic nuclear polarization (DNP) effect. In our experiments a microwire coplanar waveguide delivered radiowaves to excite nuclear spins and microwaves to excite electron spins in a 250 nm thick nitroxide-doped polystyrene sample. Both electron and proton spin resonance were observed as a change in the mechanical resonance frequency of a nearby cantilever having a micron-scale nickel tip. NMR signal, not observable from Curie-law magnetization at 0.6 T, became observable when microwave irradiation was applied to saturate the electron spins. The resulting NMR signal's size, buildup time, dependence on microwave power, and dependence on irradiation frequency was consistent with a transfer of magnetization from electron spins to nuclear spins. Due to the presence of an inhomogeneous magnetic field introduced by the cantilever's magnetic tip, the electron spins in the sample were saturated in a microwave-resonant slice 10's of nm thick. The spatial distribution of the nuclear polarization enhancement factor ε was mapped by varying the frequency of the applied radiowaves. The observed enhancement factor was zero for spins in the center of the resonant slice, was ε = +10 to +20 for spins proximal to the magnet, and was ε = -10 to -20 for spins distal to the magnet. We show that this bipolar nuclear magnetization profile is consistent with cross-effect DNP in a ∼10(5) T m(-1) magnetic field gradient. Potential challenges associated with generating and using DNP-enhanced nuclear magnetization in a nanometer-resolution magnetic resonance imaging experiment are elucidated and discussed.

  1. Rock-Magnetic Method for Post Nuclear Detonation Diagnostics

    NASA Astrophysics Data System (ADS)

    Englert, J.; Petrosky, J.; Bailey, W.; Watts, D. R.; Tauxe, L.; Heger, A. S.

    2011-12-01

    A magnetic signature characteristic of a Nuclear Electromagnetic Pulse (NEMP) may still be detectable near the sites of atmospheric nuclear tests conducted at what is now the Nevada National Security Site. This signature is due to a secondary magnetization component of the natural remanent magnetization of material containing traces of ferromagnetic particles that have been exposed to a strong pulse of magnetic field. We apply a rock-magnetic method introduced by Verrier et al. (2002), and tested on samples exposed to artificial lightning, to samples of rock and building materials (e.g. bricks, concrete) retrieved from several above ground nuclear test sites. The results of magnetization measurements are compared to NEMP simulations and historic test measurements.

  2. Broadband excitation in nuclear magnetic resonance

    SciTech Connect

    Tycko, Robert

    1984-10-01

    Theoretical methods for designing sequences of radio frequency (rf) radiation pulses for broadband excitation of spin systems in nuclear magnetic resonance (NMR) are described. The sequences excite spins uniformly over large ranges of resonant frequencies arising from static magnetic field inhomogeneity, chemical shift differences, or spin couplings, or over large ranges of rf field amplitudes. Specific sequences for creating a population inversion or transverse magnetization are derived and demonstrated experimentally in liquid and solid state NMR. One approach to broadband excitation is based on principles of coherent averaging theory. A general formalism for deriving pulse sequences is given, along withmore » computational methods for specific cases. This approach leads to sequences that produce strictly constant transformations of a spin system. The importance of this feature in NMR applications is discussed. A second approach to broadband excitation makes use of iterative schemes, i.e. sets of operations that are applied repetitively to a given initial pulse sequences, generating a series of increasingly complex sequences with increasingly desirable properties. A general mathematical framework for analyzing iterative schemes is developed. An iterative scheme is treated as a function that acts on a space of operators corresponding to the transformations produced by all possible pulse sequences. The fixed points of the function and the stability of the fixed points are shown to determine the essential behavior of the scheme. Iterative schemes for broadband population inversion are treated in detail. Algebraic and numerical methods for performing the mathematical analysis are presented. Two additional topics are treated. The first is the construction of sequences for uniform excitation of double-quantum coherence and for uniform polarization transfer over a range of spin couplings. Double-quantum excitation sequences are demonstrated in a liquid crystal system

  3. High-Nuclearity Magnetic Clusters: Generalized Spin Hamiltonian and Its Use for the Calculation of the Energy Levels, Bulk Magnetic Properties, and Inelastic Neutron Scattering Spectra.

    PubMed

    Borrás-Almenar, J. J.; Clemente-Juan, J. M.; Coronado, E.; Tsukerblat, B. S.

    1999-12-27

    A general solution of the exchange problem in the high-nuclearity spin clusters (HNSC) containing arbitrary number of exchange-coupled centers and topology is developed. All constituent magnetic centers are supposed to possess well-isolated orbitally non-degenerate ground states so that the isotropic Heisenberg-Dirac-Van Vleck (HDVV) term is the leading part of the exchange spin Hamiltonian. Along with the HDVV term, we consider higher-order isotropic exchange terms (biquadratic exchange), as well as the anisotropic terms (anisotropic and antisymmetric exchange interactions and local single-ion anisotropies). All these terms are expressed as irreducible tensor operators (ITO). This allows us to take full advantage of the spin symmetry of the system. At the same time, we have also benefitted by taking into account the point group symmetry of the cluster, which allows us to work with symmetrized spin functions. This results in an additional reduction of the matrices to diagonalize. The approach developed here is accompanied by an efficient computational procedure that allows us to calculate the bulk magnetic properties (magnetic susceptibility, magnetization, and magnetic specific heat) as well as the spectroscopic properties of HNSC. Special attention is paid to calculate the magnetic excitations observed by inelastic neutron scattering (INS), their intensities, and their Q and temperature dependencies. This spectroscopic technique provides direct access to the energies and wave functions of the different spin states of the cluster; thus, it can be applied to spin clusters in order to obtain deep and detailed information on the nature of the magnetic exchange phenomenon. The general expression for the INS cross-section of spin clusters interacting by all kinds of exchange interactions, including also the single-ion zero-field splitting term, is derived for the first time. A closed-form expression is also derived for the particular case in which only the isotropic

  4. Zero-Field Spin Structure and Spin Reorientations in Layered Organic Antiferromagnet, κ-(BEDT-TTF)2Cu[N(CN)2]Cl, with Dzyaloshinskii-Moriya Interaction

    NASA Astrophysics Data System (ADS)

    Ishikawa, Rui; Tsunakawa, Hitoshi; Oinuma, Kohsuke; Michimura, Shinji; Taniguchi, Hiromi; Satoh, Kazuhiko; Ishii, Yasuyuki; Okamoto, Hiroyuki

    2018-06-01

    Detailed magnetization measurements enabled us to claim that the layered organic insulator κ-(BEDT-TTF)2Cu[N(CN)2]Cl [BEDT-TTF: bis(ethylenedithio)tetrathiafulvalene] with the Dzyaloshinskii-Moriya interaction has an antiferromagnetic spin structure with the easy axis being the crystallographic c-axis and the net canting moment parallel to the a-axis at zero magnetic field. This zero-field spin structure is significantly different from that proposed in the past studies. The assignment was achieved by arguments including a correction of the direction of the weak ferromagnetism, reinterpretations of magnetization behaviors, and reasoning based on known high-field spin structures. We suggest that only the contributions of the strong intralayer antiferromagnetic interaction, the moderately weak Dzyaloshinskii-Moriya interaction, and the very weak interlayer ferromagnetic interaction can realize this spin structure. On the basis of this model, characteristic magnetic-field dependences of the magnetization can be interpreted as consequences of intriguing spin reorientations. The first reorientation is an unusual spin-flop transition under a magnetic field parallel to the b-axis. Although the existence of this transition is already known, the interpretation of what happens at this transition has been significantly revised. We suggest that this transition can be regarded as a spin-flop phenomenon of the local canting moment. We also claim that half of the spins rotate by 180° at this transition, in contrast to the conventional spin flop transition. The second reorientation is the gradual rotation of the spins during the variation of the magnetic field parallel to the c-axis. In this process, all the spins rotate around the Dzyaloshinskii-Moriya vectors by 90°. The results of our simulation based on the classical spin model well reproduce these spin reorientation behaviors, which strongly support our claimed zero-field spin structure. The present study highlights the

  5. Flow Quantification by Nuclear Magnetic Resonance Imaging

    NASA Astrophysics Data System (ADS)

    Vu, Anthony Tienhuan

    1994-01-01

    In this dissertation, a robust method for the measurement and visualization of flow field in laminar, complex and turbulent flows by Nuclear Magnetic Resonance Imaging utilizing flow induced Adiabatic Fast Passage (AFP) principle will be presented. This dissertation focuses on the application of AFP in spatially resolvable size vessels. We first review two main flow effects in NMR: time-of-flight and phase dispersion. The discussion of NMR flow imaging application - flow measurements and NMR angiography will be given. The theoretical framework of adiabatic passage will be discussed in order to explain the principle of flow-induced adiabatic passage tagging for flow imaging applications. From a knowledge of the basic flow-induced adiabatic passage principle, we propose a multi-zone AFP excitation scheme to deal with flow in a curved tube, branches and constrictions, i.e. complex and turbulent flow regimes. The technique provides a quick and simple way to acquire flow profiles simultaneously at several locations and arbitrary orientations inside the field-of-view. The flow profile is the time-averaged evolution of the labeled flowing material. Results obtained using a carotid bifurcation and circular jet phantoms are similar to the previous experimental studies employing laser Doppler Anemometry, and other flow visualization techniques. In addition, the preliminary results obtained with a human volunteer support the feasibility of the technique for in vivo flow quantification. Finally, a quantitative comparison of flow measurement of the new proposed techniques with the more established Phase Contrast MRA was performed. The results show excellent correlation between the two methods and with the standard volumetric flow rate measurement indicating that the flow measurements obtained using this technique are reliable and accurate under various flow regimes.

  6. Superposition model analysis of zero field splitting for Mn2+ in some host single crystals

    NASA Astrophysics Data System (ADS)

    Bansal, R. S.; Ahlawat, P.; Bharti, M.; Hooda, S. S.

    2013-07-01

    The Newman superposition model has been used to investigate the substitution of Mn2+ for Zn2+ site in ammonium tetra flurozincate dihydrate and for Co2+ site in cobalt ammonium phosphate hexahydrate and cobalt potassium phosphate hexahydrate single crystals. The calculated values of zero field splitting parameter b 2 0 at room temperature fit the experimental data with average intrinsic parameters overline{b}2 (F) = -0.0531 cm-1 for fluorine and overline{b}2 (O) = -0.0280 cm-1 for oxygen, taken t 2 = 7 for Mn2+ doped in ammonium tetra fluorozincate dihydrate single crystals. The values of overline{b}2 determined for Mn2+ doped in cobalt ammonium phosphate hexahydrate are -0.049 cm-1 for site I and -0.045 cm-1 for site II and in cobalt pottasium phosphate hexahydrate single crystals it is found to be overline{b}2 = -0.086 cm-1. We find close agreement between theoretical and experimental values of b 2 0.

  7. The Fourier Transform in Chemistry. Part 1. Nuclear Magnetic Resonance: Introduction.

    ERIC Educational Resources Information Center

    King, Roy W.; Williams, Kathryn R.

    1989-01-01

    Using fourier transformation methods in nuclear magnetic resonance has made possible increased sensitivity in chemical analysis. This article describes these methods as they relate to magnetization, the RF magnetic field, nuclear relaxation, the RF pulse, and free induction decay. (CW)

  8. Magnet Design Considerations for Fusion Nuclear Science Facility

    SciTech Connect

    Zhai, Y.; Kessel, C.; El-Guebaly, L.

    2016-06-01

    The Fusion Nuclear Science Facility (FNSF) is a nuclear confinement facility that provides a fusion environment with components of the reactor integrated together to bridge the technical gaps of burning plasma and nuclear science between the International Thermonuclear Experimental Reactor (ITER) and the demonstration power plant (DEMO). Compared with ITER, the FNSF is smaller in size but generates much higher magnetic field, i.e., 30 times higher neutron fluence with three orders of magnitude longer plasma operation at higher operating temperatures for structures surrounding the plasma. Input parameters to the magnet design from system code analysis include magnetic field of 7.5more » T at the plasma center with a plasma major radius of 4.8 m and a minor radius of 1.2 m and a peak field of 15.5 T on the toroidal field (TF) coils for the FNSF. Both low-temperature superconductors (LTS) and high-temperature superconductors (HTS) are considered for the FNSF magnet design based on the state-of-the-art fusion magnet technology. The higher magnetic field can be achieved by using the high-performance ternary restacked-rod process Nb3Sn strands for TF magnets. The circular cable-in-conduit conductor (CICC) design similar to ITER magnets and a high-aspect-ratio rectangular CICC design are evaluated for FNSF magnets, but low-activation-jacket materials may need to be selected. The conductor design concept and TF coil winding pack composition and dimension based on the horizontal maintenance schemes are discussed. Neutron radiation limits for the LTS and HTS superconductors and electrical insulation materials are also reviewed based on the available materials previously tested. The material radiation limits for FNSF magnets are defined as part of the conceptual design studies for FNSF magnets.« less

  9. Magnet design considerations for Fusion Nuclear Science Facility

    DOE PAGES

    Zhai, Yuhu; Kessel, Chuck; El-guebaly, Laila; ...

    2016-02-25

    The Fusion Nuclear Science Facility (FNSF) is a nuclear confinement facility to provide a fusion environment with components of the reactor integrated together to bridge the technical gaps of burning plasma and nuclear science between ITER and the demonstration power plant (DEMO). Compared to ITER, the FNSF is smaller in size but generates much higher magnetic field, 30 times higher neutron fluence with 3 orders of magnitude longer plasma operation at higher operating temperatures for structures surrounding the plasma. Input parameters to the magnet design from system code analysis include magnetic field of 7.5 T at the plasma center withmore » plasma major radius of 4.8 m and minor radius of 1.2 m, and a peak field of 15.5 T on the TF coils for FNSF. Both low temperature superconductor (LTS) and high temperature superconductor (HTS) are considered for the FNSF magnet design based on the state-of-the-art fusion magnet technology. The higher magnetic field can be achieved by using the high performance ternary Restack Rod Process (RRP) Nb3Sn strands for toroidal field (TF) magnets. The circular cable-in-conduit conductor (CICC) design similar to ITER magnets and a high aspect ratio rectangular CICC design are evaluated for FNSF magnets but low activation jacket materials may need to be selected. The conductor design concept and TF coil winding pack composition and dimension based on the horizontal maintenance schemes are discussed. Neutron radiation limits for the LTS and HTS superconductors and electrical insulation materials are also reviewed based on the available materials previously tested. As a result, the material radiation limits for FNSF magnets are defined as part of the conceptual design studies for FNSF magnets.« less

  10. Method and apparatus for measuring nuclear magnetic properties

    DOEpatents

    Weitekamp, Daniel P.; Bielecki, Anthony; Zax, David B.; Zilm, Kurt W.; Pines, Alexander

    1987-01-01

    A method for studying the chemical and structural characteristics of materials is disclosed. The method includes placement of a sample material in a high strength polarizing magnetic field to order the sample nucleii. The condition used to order the sample is then removed abruptly and the ordering of the sample allowed to evolve for a time interval. At the end of the time interval, the ordering of the sample is measured by conventional nuclear magnetic resonance techniques.

  11. Method and apparatus for measuring nuclear magnetic properties

    DOEpatents

    Weitekamp, D.P.; Bielecki, A.; Zax, D.B.; Zilm, K.W.; Pines, A.

    1987-12-01

    A method for studying the chemical and structural characteristics of materials is disclosed. The method includes placement of a sample material in a high strength polarizing magnetic field to order the sample nuclei. The condition used to order the sample is then removed abruptly and the ordering of the sample allowed to evolve for a time interval. At the end of the time interval, the ordering of the sample is measured by conventional nuclear magnetic resonance techniques. 5 figs.

  12. High Radiation Environment Nuclear Fragment Separator Magnet

    SciTech Connect

    Kahn, Stephen; Gupta, Ramesh

    2016-01-31

    Superconducting coils wound with HTS conductor can be used in magnets located in a high radiation environment. NbTi and Nb 3Sn superconductors must operate at 4.5 K or below where removal of heat is less efficient. The HTS conductor can carry significant current at higher temperatures where the Carnot efficiency is significantly more favorable and where the coolant heat capacity is much larger. Using the HTS conductor the magnet can be operated at 40 K. This project examines the use of HTS conductor for the Michigan State University Facility For Rare Isotope Beams (FRIB) fragment separator dipole magnet which bendsmore » the beam by 30° and is located in a high radiation region that will not be easily accessible. Two of these magnets are needed to select the chosen isotope. There are a number of technical challenges to be addressed in the design of this magnet. The separator dipole is 2 m long and subtends a large angle. The magnet should keep a constant transverse field profile along its beam reference path. Winding coils with a curved inner segment is difficult as the conductor will tend to unwind during the process. In the Phase I project two approaches to winding the conductor were examined. The first was to wind the coils with curved sections on the inner and outer segments with the inner segment wound with negative curvature. The alternate approach was to use a straight segment on the inner segment to avoid negative curvature. In Phase I coils with a limited number of turns were successfully wound and tested at 77 K for both coil configurations. The Phase II program concentrated on the design, coil winding procedures, structural analysis, prototyping and testing of an HTS curved dipole coil at 40 K with a heat load representative of the radiation environment. One of the key criteria of the design of this magnet is to avoid the use of organic materials that would degrade rapidly in radiation. The Lorentz forces expected from the coils interacting with the

  13. In vivo nuclear magnetic resonance imaging

    NASA Technical Reports Server (NTRS)

    Leblanc, A.

    1986-01-01

    During the past year the Woodlands Baylor Magnetic Resonance Imaging (MRI) facility became fully operational. A detailed description of this facility is given. One significant instrument addition this year was the 100 MHz, 40cm bore superconducting imaging spectrometer. This instrument gives researchers the capability to acquire high energy phosphate spectra. This will be used to investigate ATP, phosphocreatinine and inorganic phosphate changes in normal and atrophied muscle before, during and after exercise. An exercise device for use within the bore of the imaging magnet is under design/construction. The results of a study of T sub 1 and T sub 2 changes in atrophied muscle in animals and human subjects are given. The imaging and analysis of the lower leg of 15 research subjects before and after 5 weeks of complete bedrest was completed. A compilation of these results are attached.

  14. In vivo nuclear magnetic resonance imaging

    NASA Astrophysics Data System (ADS)

    Leblanc, A.

    1986-05-01

    During the past year the Woodlands Baylor Magnetic Resonance Imaging (MRI) facility became fully operational. A detailed description of this facility is given. One significant instrument addition this year was the 100 MHz, 40cm bore superconducting imaging spectrometer. This instrument gives researchers the capability to acquire high energy phosphate spectra. This will be used to investigate ATP, phosphocreatinine and inorganic phosphate changes in normal and atrophied muscle before, during and after exercise. An exercise device for use within the bore of the imaging magnet is under design/construction. The results of a study of T sub 1 and T sub 2 changes in atrophied muscle in animals and human subjects are given. The imaging and analysis of the lower leg of 15 research subjects before and after 5 weeks of complete bedrest was completed. A compilation of these results are attached.

  15. C-13 nuclear magnetic resonance in organic geochemistry.

    NASA Technical Reports Server (NTRS)

    Balogh, B.; Wilson, D. M.; Burlingame, A. L.

    1972-01-01

    Study of C-13 nuclear magnetic resonance (NMR) spectra of polycyclic fused systems. The fingerprint qualities of the natural abundance in C-13 NMR spectra permitting unequivocal identification of these compounds is discussed. The principle of structural additivity of C-13 NMR information is exemplified on alpha and beta androstanes, alpha and beta cholestanes, ergostanes, sitostanes, and isodecanes.

  16. Using Nuclear Magnetic Resonance Spectroscopy for Measuring Ternary Phase Diagrams

    ERIC Educational Resources Information Center

    Woodworth, Jennifer K.; Terrance, Jacob C.; Hoffmann, Markus M.

    2006-01-01

    A laboratory experiment is presented for the upper-level undergraduate physical chemistry curriculum in which the ternary phase diagram of water, 1-propanol and n-heptane is measured using proton nuclear magnetic resonance (NMR) spectroscopy. The experiment builds upon basic concepts of NMR spectral analysis, typically taught in the undergraduate…

  17. Dynamical Nuclear Magnetic Resonance Imaging of Micron-scale Liquids

    NASA Astrophysics Data System (ADS)

    Sixta, Aimee; Choate, Alexandra; Maeker, Jake; Bogat, Sophia; Tennant, Daniel; Mozaffari, Shirin; Markert, John

    We report our efforts in the development of Nuclear Magnetic Resonance Force Microscopy (NMRFM) for dynamical imaging of liquid media at the micron scale. Our probe contains microfluidic samples sealed in thin-walled (µm) quartz tubes, with a micro-oscillator sensor nearby in vacuum to maintain its high mechanical resonance quality factor. Using 10 µm spherical permalloy magnets at the oscillator tips, a 3D T1-resolved image of spin density can be obtained by reconstruction from our magnetostatics-modelled resonance slices; as part of this effort, we are exploring single-shot T1 measurements for faster dynamical imaging. We aim to further enhance imaging by using a 2 ω technique to eliminate artifact signals during the cyclic inversion of nuclear spins. The ultimate intent of these efforts is to perform magnetic resonance imaging of individual biological cells.

  18. Oscillation characteristics of zero-field spin transfer oscillators with field-like torque

    SciTech Connect

    Guo, Yuan-Yuan; Xue, Hai-Bin, E-mail: xuehaibin@tyut.edu.cn; Department of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024

    2015-05-15

    We theoretically investigate the influence of the field-like spin torque term on the oscillation characteristics of spin transfer oscillators, which are based on MgO magnetic tunnel junctions (MTJs) consisting of a perpendicular magnetized free layer and an in-plane magnetized pinned layer. It is demonstrated that the field-like torque has a strong impact on the steady-state precession current region and the oscillation frequency. In particular, the steady-state precession can occur at zero applied magnetic field when the ratio between the field-like torque and the spin transfer torque takes up a negative value. In addition, the dependence of the oscillation properties onmore » the junction sizes has also been analyzed. The results indicate that this compact structure of spin transfer oscillator without the applied magnetic field is practicable under certain conditions, and it may be a promising configuration for the new generation of on-chip oscillators.« less

  19. Nuclear magnetic resonance imaging at microscopic resolution

    NASA Astrophysics Data System (ADS)

    Johnson, G. Allan; Thompson, Morrow B.; Gewalt, Sally L.; Hayes, Cecil E.

    Resolution limits in NMR imaging are imposed by bandwidth considerations, available magnetic gradients for spatial encoding, and signal to noise. This work reports modification of a clinical NMR imaging device with picture elements of 500 × 500 × 5000 μm to yield picture elements of 50 × 50 × 1000 μm. Resolution has been increased by using smaller gradient coils permitting gradient fields >0.4 mT/cm. Significant improvements in signal to noise are achieved with smaller rf coils, close attention to choice of bandwidth, and signal averaging. These improvements permit visualization of anatomical structures in the rat brain with an effective diameter of 1 cm with the same definition as is seen in human imaging. The techniques and instrumentation should open a number of basic sciences such as embryology, plant sciences, and teratology to the potentials of NMR imaging.

  20. [Nuclear magnetic tomography in shoulder dislocation].

    PubMed

    Runkel, M; Kreitner, K F; Wenda, K; Rudig, L; Degreif, J; Grebe, P

    1993-03-01

    Sixty-two patients with anterior shoulder dislocations were examined by magnetic resonance imaging (MRI). After a primary dislocation, 30 patients showed 23 (77%) tears of the glenoid labrum, 13 (45%) anterior-inferior separation of the capsula, 24 (83%) Hill-Sachs lesions, 6 fractures of the greater tuberosity and 4 glenoid rim fractures. Thirty-two patients with recurrent shoulder dislocation had 14 (44%) tears and 15 (47%) defects of the glenoid labrum, 16 (50%) anterior-inferior separation of the capsula, 28 (88%) Hill-Sachs lesions and 3 glenoid rim fractures. MRI permits complete non-invasive documentation of glenohumeral instability if joint effusion is present. In the absence of joint effusion, diagnostic accuracy can be improved by application of a contrast medium.

  1. A Mn(III) triplesalen-based 1D pearl necklace: exchange interactions and zero-field splittings in a C3-symmetric Mn(III)6 complex.

    PubMed

    Glaser, Thorsten; Heidemeier, Maik; Theil, Hubert; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen

    2010-01-07

    The reaction of the tert-butyl-substituted triplesalen ligand H(6)talen(t-Bu(2)) with 2.8 equivalents of Mn(OAc)(2) x 4 H(2)O in MeOH in the presence of NaBPh(4) results in the formation of the one-dimensional (1D) coordination polymer {[{(talen(t-Bu(2)))Mn(3)(MeOH)}(2)(mu(2)-OAc)(3)](mu(2)-OAc)}(n)(BPh(4))(2n) ({[Mn(III)(6)](OAc)}(n)(BPh(4))(2n)) which has been characterized by FTIR, elemental analysis, ESI-MS, single-crystal X-ray diffraction and magnetic measurements. The triplesalen ligand (talen(t-Bu(2)))(6-) provides three salen-like coordination compartments bridged in a meta-phenylene arrangement by a phloroglucinol backbone resulting in the trinuclear Mn(III) base unit {(talen(t-Bu(2)))Mn(3)}(3+). Two of these base units are bridged by three inner acetate ligands giving rise to the hexanuclear complex [{(talen(t-Bu(2)))Mn(3)(MeOH)}(2)(mu(2)-OAc)(3)](3+) ([Mn(III)(6)](3+)). These complexes are bridged by a single external acetate to form a 1D chain as pearls in a pearl necklace. Variable temperature-variable field and mu(eff)vs. T magnetic data have been analyzed in detail by full-matrix diagonalization of the appropriate spin-Hamiltonian consisting of isotropic exchange, zero-field splitting, and Zeeman interaction taking into account the relative orientation of the D-tensors. Satisfactory reproduction of the experimental data have been obtained for parameters sets J(1) = -(0.60 +/- 0.15) cm(-1), J(2) = -(1.05 +/- 0.15) cm(-1), and D(Mn) = -(3.0 +/- 0.7) cm(-1) with J(1) describing the exchange through the phloroglucinol backbone and J(2) describing the exchange through the inner acetates. The non-necessity to incorporate the bridging outer acetates correlates with the longer Mn-O bonds. The experimental data can neither be analyzed without incorporating zero-field splitting nor by the application of a single effective spin ground state.

  2. Investigation of the Possibility of Using Nuclear Magnetic Spin Alignment

    NASA Technical Reports Server (NTRS)

    Dent, William V., Jr.

    1998-01-01

    The goal of the program to investigate a "Gasdynamic fusion propulsion system for space exploration" is to develop a fusion propulsion system for a manned mission to the planet mars. A study using Deuterium and Tritium atoms are currently in progress. When these atoms under-go fusion, the resulting neutrons and alpha particles are emitted in random directions (isotropically). The probable direction of emission is equal for all directions, thus resulting in wasted energy, massive shielding and cooling requirements, and serious problems with the physics of achieving fusion. If the nuclear magnetic spin moments of the deuterium and tritium nuclei could be precisely aligned at the moment of fusion, the stream of emitted neutrons could be directed out the rear of the spacecraft for thrust and the alpha particles directed forward into an electromagnet ot produce electricity to continue operating the fusion engine. The following supporting topics are discussed: nuclear magnetic moments and spin precession in magnetic field, nuclear spin quantum mechanics, kinematics of nuclear reactions, and angular distribution of particles.

  3. Algorithmic cooling in liquid-state nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Atia, Yosi; Elias, Yuval; Mor, Tal; Weinstein, Yossi

    2016-01-01

    Algorithmic cooling is a method that employs thermalization to increase qubit purification level; namely, it reduces the qubit system's entropy. We utilized gradient ascent pulse engineering, an optimal control algorithm, to implement algorithmic cooling in liquid-state nuclear magnetic resonance. Various cooling algorithms were applied onto the three qubits of C132-trichloroethylene, cooling the system beyond Shannon's entropy bound in several different ways. In particular, in one experiment a carbon qubit was cooled by a factor of 4.61. This work is a step towards potentially integrating tools of NMR quantum computing into in vivo magnetic-resonance spectroscopy.

  4. Zero-field random-field effect in diluted triangular lattice antiferromagnet CuFe1-xAlxO2

    NASA Astrophysics Data System (ADS)

    Nakajima, T.; Mitsuda, S.; Kitagawa, K.; Terada, N.; Komiya, T.; Noda, Y.

    2007-04-01

    We performed neutron scattering experiments on a diluted triangular lattice antiferromagnet (TLA), CuFe1-xAlxO2 with x = 0.10. The detailed analysis of the scattering profiles revealed that the scattering function of magnetic reflection is described as the sum of a Lorentzian term and a Lorentzian-squared term with anisotropic width. The Lorentzian-squared term dominating at low temperature is indicative of the domain state in the prototypical random-field Ising model. Taking account of the sinusoidally amplitude-modulated magnetic structure with incommensurate wavenumber in CuFe1-xAlxO2 with x = 0.10, we conclude that the effective random field arises even at zero field, owing to the combination of site-random magnetic vacancies and the sinusoidal structure that is regarded as a partially disordered (PD) structure in a wide sense, as reported in the typical three-sublattice PD phase of a diluted Ising TLA, CsCo0.83Mg0.17Br3 (van Duijn et al 2004 Phys. Rev. Lett. 92 077202). While the previous study revealed the existence of a domain state in CsCo0.83Mg0.17Br3 by detecting magnetic reflections specific to the spin configuration near the domain walls, our present study revealed the existence of a domain state in CuFe1-xAlxO2 (x = 0.10) by determination of the functional form of the scattering function.

  5. Recent advances in nuclear magnetic resonance quantum information processing.

    PubMed

    Criger, Ben; Passante, Gina; Park, Daniel; Laflamme, Raymond

    2012-10-13

    Quantum information processors have the potential to drastically change the way we communicate and process information. Nuclear magnetic resonance (NMR) has been one of the first experimental implementations of quantum information processing (QIP) and continues to be an excellent testbed to develop new QIP techniques. We review the recent progress made in NMR QIP, focusing on decoupling, pulse engineering and indirect nuclear control. These advances have enhanced the capabilities of NMR QIP, and have useful applications in both traditional NMR and other QIP architectures.

  6. Dynamic Nuclear Polarization and other magnetic ideas at EPFL.

    PubMed

    Bornet, Aurélien; Milani, Jonas; Wang, Shutao; Mammoli, Daniele; Buratto, Roberto; Salvi, Nicola; Segaw, Takuya F; Vitzthum, Veronika; Miéville, Pascal; Chinthalapalli, Srinivas; Perez-Linde, Angel J; Carnevale, Diego; Jannin, Sami; Caporinia, Marc; Ulzega, Simone; Rey, Martial; Bodenhausen, Geoffrey

    2012-01-01

    Although nuclear magnetic resonance (NMR) can provide a wealth of information, it often suffers from a lack of sensitivity. Dynamic Nuclear Polarization (DNP) provides a way to increase the polarization and hence the signal intensities in NMR spectra by transferring the favourable electron spin polarization of paramagnetic centres to the surrounding nuclear spins through appropriate microwave irradiation. In our group at EPFL, two complementary DNP techniques are under investigation: the combination of DNP with magic angle spinning at temperatures near 100 K ('MAS-DNP'), and the combination of DNP at 1.2 K with rapid heating followed by the transfer of the sample to a high-resolution magnet ('dissolution DNP'). Recent applications of MAS-DNP to surfaces, as well as new developments of magnetization transfer of (1)H to (13)C at 1.2 K prior to dissolution will illustrate the work performed in our group. A second part of the paper will give an overview of some 'non-enhanced' activities of our laboratory in liquid- and solid-state NMR.

  7. Magnetic Flux Compression Concept for Nuclear Pulse Propulsion and Power

    NASA Technical Reports Server (NTRS)

    Litchford, Ronald J.

    2000-01-01

    The desire for fast, efficient interplanetary transport requires propulsion systems having short acceleration times and very high specific impulse attributes. Unfortunately, most highly efficient propulsion systems which are within the capabilities of present day technologies are either very heavy or yield very low impulse such that the acceleration time to final velocity is too long to be of lasting interest, One exception, the nuclear thermal thruster, could achieve the desired acceleration but it would require inordinately large mass ratios to reach the range of desired final velocities. An alternative approach, among several competing concepts that are beyond our modern technical capabilities, is a pulsed thermonuclear device utilizing microfusion detonations. In this paper, we examine the feasibility of an innovative magnetic flux compression concept for utilizing microfusion detonations, assuming that such low yield nuclear bursts can be realized in practice. In this concept, a magnetic field is compressed between an expanding detonation driven diamagnetic plasma and a stationary structure formed from a high temperature superconductor (HTSC). In general, we are interested in accomplishing two important functions: (1) collimation of a hot diamagnetic plasma for direct thrust production; and (2) pulse power generation for dense plasma ignition. For the purposes of this research, it is assumed that rnicrofusion detonation technology may become available within a few decades, and that this approach could capitalize on recent advances in inertial confinement fusion ICF) technologies including magnetized target concepts and antimatter initiated nuclear detonations. The charged particle expansion velocity in these detonations can be on the order of 10 (exp 6)- 10 (exp 7) meters per second, and, if effectively collimated by a magnetic nozzle, can yield the Isp and the acceleration levels needed for practical interplanetary spaceflight. The ability to ignite pure

  8. Pulsed magnetic field generation suited for low-field unilateral nuclear magnetic resonance systems

    NASA Astrophysics Data System (ADS)

    Gaunkar, Neelam Prabhu; Selvaraj, Jayaprakash; Theh, Wei-Shen; Weber, Robert; Mina, Mani

    2018-05-01

    Pulsed magnetic fields can be used to provide instantaneous localized magnetic field variations. In presence of static fields, pulsed field variations are often used to apply torques and in-effect to measure behavior of magnetic moments in different states. In this work, the design and experimental performance of a pulsed magnetic field generator suited for low static field nuclear magnetic resonance (NMR) applications is presented. One of the challenges of low bias field NMR measurements is low signal to noise ratio due to the comparable nature of the bias field and the pulsed field. Therefore, a circuit is designed to apply pulsed currents through an inductive load, leading to generation of pulsed magnetic fields which can temporarily overpower the effect of the bias field on magnetic moments. The designed circuit will be tuned to operate at the precession frequency of 1H (protons) placed in a bias field produced by permanent magnets. The designed circuit parameters may be tuned to operate under different bias conditions. Therefore, low field NMR measurements can be performed for different bias fields. Circuit simulations were used to determine design parameters, corresponding experimental measurements will be presented in this work.

  9. Capacitor-based detection of nuclear magnetization: nuclear quadrupole resonance of surfaces.

    PubMed

    Gregorovič, Alan; Apih, Tomaž; Kvasić, Ivan; Lužnik, Janko; Pirnat, Janez; Trontelj, Zvonko; Strle, Drago; Muševič, Igor

    2011-03-01

    We demonstrate excitation and detection of nuclear magnetization in a nuclear quadrupole resonance (NQR) experiment with a parallel plate capacitor, where the sample is located between the two capacitor plates and not in a coil as usually. While the sensitivity of this capacitor-based detection is found lower compared to an optimal coil-based detection of the same amount of sample, it becomes comparable in the case of very thin samples and even advantageous in the proximity of conducting bodies. This capacitor-based setup may find its application in acquisition of NQR signals from the surface layers on conducting bodies or in a portable tightly integrated nuclear magnetic resonance sensor. Copyright © 2010 Elsevier Inc. All rights reserved.

  10. Three-dimensional charge density wave order in YBa 2Cu 3O 6.67 at high magnetic fields

    DOE PAGES

    Gerber, S.; Jang, H.; Nojiri, H.; ...

    2015-11-20

    In this study, charge density wave (CDW) correlations have recently been shown to universally exist in cuprate superconductors. However, their nature at high fields inferred from nuclear magnetic resonance is distinct from that measured by x-ray scattering at zero and low fields. Here we combine a pulsed magnet with an x-ray free electron laser to characterize the CDW in YBa 2Cu 3O 6.67 via x-ray scattering in fields up to 28 Tesla. While the zero-field CDW order, which develops below T ~ 150 K, is essentially two-dimensional, at lower temperature and beyond 15 Tesla, another three-dimensionally ordered CDW emerges. Themore » field-induced CDW onsets around the zero-field superconducting transition temperature, yet the incommensurate in-plane ordering vector is field-independent. This implies that the two forms of CDW and high-temperature superconductivity are intimately linked.« less

  11. Rotating-frame gradient fields for magnetic resonance imaging and nuclear magnetic resonance in low fields

    DOEpatents

    Bouchard, Louis-Serge; Pines, Alexander; Demas, Vasiliki

    2014-01-21

    A system and method for Fourier encoding a nuclear magnetic resonance (NMR) signal is disclosed. A static magnetic field B.sub.0 is provided along a first direction. An NMR signal from the sample is Fourier encoded by applying a rotating-frame gradient field B.sub.G superimposed on the B.sub.0, where the B.sub.G comprises a vector component rotating in a plane perpendicular to the first direction at an angular frequency .omega.in a laboratory frame. The Fourier-encoded NMR signal is detected.

  12. Solution nuclear magnetic resonance spectroscopy on a nanostructured diamond chip.

    PubMed

    Kehayias, P; Jarmola, A; Mosavian, N; Fescenko, I; Benito, F M; Laraoui, A; Smits, J; Bougas, L; Budker, D; Neumann, A; Brueck, S R J; Acosta, V M

    2017-08-04

    Sensors using nitrogen-vacancy centers in diamond are a promising tool for small-volume nuclear magnetic resonance (NMR) spectroscopy, but the limited sensitivity remains a challenge. Here we show nearly two orders of magnitude improvement in concentration sensitivity over previous nitrogen-vacancy and picoliter NMR studies. We demonstrate NMR spectroscopy of picoliter-volume solutions using a nanostructured diamond chip with dense, high-aspect-ratio nanogratings, enhancing the surface area by 15 times. The nanograting sidewalls are doped with nitrogen-vacancies located a few nanometers from the diamond surface to detect the NMR spectrum of roughly 1 pl of fluid lying within adjacent nanograting grooves. We perform 1 H and 19 F nuclear magnetic resonance spectroscopy at room temperature in magnetic fields below 50 mT. Using a solution of CsF in glycerol, we determine that 4 ± 2 × 10 12 19 F spins in a 1 pl volume can be detected with a signal-to-noise ratio of 3 in 1 s of integration.Nitrogen vacancy (NV) centres in diamond can be used for NMR spectroscopy, but increased sensitivity is needed to avoid long measurement times. Kehayias et al. present a nanostructured diamond grating with a high density of NV centres, enabling NMR spectroscopy of picoliter-volume solutions.

  13. Measurement of untruncated nuclear spin interactions via zero- to ultralow-field nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Blanchard, J. W.; Sjolander, T. F.; King, J. P.; Ledbetter, M. P.; Levine, E. H.; Bajaj, V. S.; Budker, D.; Pines, A.

    2015-12-01

    Zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) provides a new regime for the measurement of nuclear spin-spin interactions free from the effects of large magnetic fields, such as truncation of terms that do not commute with the Zeeman Hamiltonian. One such interaction, the magnetic dipole-dipole coupling, is a valuable source of spatial information in NMR, though many terms are unobservable in high-field NMR, and the coupling averages to zero under isotropic molecular tumbling. Under partial alignment, this information is retained in the form of so-called residual dipolar couplings. We report zero- to ultralow-field NMR measurements of residual dipolar couplings in acetonitrile-2-13C aligned in stretched polyvinyl acetate gels. This permits the investigation of dipolar couplings as a perturbation on the indirect spin-spin J coupling in the absence of an applied magnetic field. As a consequence of working at zero magnetic field, we observe terms of the dipole-dipole coupling Hamiltonian that are invisible in conventional high-field NMR. This technique expands the capabilities of zero- to ultralow-field NMR and has potential applications in precision measurement of subtle physical interactions, chemical analysis, and characterization of local mesoscale structure in materials.

  14. Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

    SciTech Connect

    Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi

    As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarizedmore » electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of {sup 75}As, {sup 69}Ga and {sup 71}Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.« less

  15. Analysis of the transient response of nuclear spins in GaAs with/without nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Rasly, Mahmoud; Lin, Zhichao; Yamamoto, Masafumi; Uemura, Tetsuya

    2016-05-01

    As an alternative to studying the steady-state responses of nuclear spins in solid state systems, working within a transient-state framework can reveal interesting phenomena. The response of nuclear spins in GaAs to a changing magnetic field was analyzed based on the time evolution of nuclear spin temperature. Simulation results well reproduced our experimental results for the transient oblique Hanle signals observed in an all-electrical spin injection device. The analysis showed that the so called dynamic nuclear polarization can be treated as a cooling tool for the nuclear spins: It works as a provider to exchange spin angular momentum between polarized electron spins and nuclear spins through the hyperfine interaction, leading to an increase in the nuclear polarization. In addition, a time-delay of the nuclear spin temperature with a fast sweep of the external magnetic field produces a possible transient state for the nuclear spin polarization. On the other hand, the nuclear magnetic resonance acts as a heating tool for a nuclear spin system. This causes the nuclear spin temperature to jump to infinity: i.e., the average nuclear spins along with the nuclear field vanish at resonant fields of 75As, 69Ga and 71Ga, showing an interesting step-dip structure in the oblique Hanle signals. These analyses provide a quantitative understanding of nuclear spin dynamics in semiconductors for application in future computation processing.

  16. Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

    NASA Astrophysics Data System (ADS)

    Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

    2015-01-01

    The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

  17. A personal computer-based nuclear magnetic resonance spectrometer

    NASA Astrophysics Data System (ADS)

    Job, Constantin; Pearson, Robert M.; Brown, Michael F.

    1994-11-01

    Nuclear magnetic resonance (NMR) spectroscopy using personal computer-based hardware has the potential of enabling the application of NMR methods to fields where conventional state of the art equipment is either impractical or too costly. With such a strategy for data acquisition and processing, disciplines including civil engineering, agriculture, geology, archaeology, and others have the possibility of utilizing magnetic resonance techniques within the laboratory or conducting applications directly in the field. Another aspect is the possibility of utilizing existing NMR magnets which may be in good condition but unused because of outdated or nonrepairable electronics. Moreover, NMR applications based on personal computer technology may open up teaching possibilities at the college or even secondary school level. The goal of developing such a personal computer (PC)-based NMR standard is facilitated by existing technologies including logic cell arrays, direct digital frequency synthesis, use of PC-based electrical engineering software tools to fabricate electronic circuits, and the use of permanent magnets based on neodymium-iron-boron alloy. Utilizing such an approach, we have been able to place essentially an entire NMR spectrometer console on two printed circuit boards, with the exception of the receiver and radio frequency power amplifier. Future upgrades to include the deuterium lock and the decoupler unit are readily envisioned. The continued development of such PC-based NMR spectrometers is expected to benefit from the fast growing, practical, and low cost personal computer market.

  18. Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

    NASA Astrophysics Data System (ADS)

    Ilisca, Ernest; Ghiglieno, Filippo

    2016-09-01

    The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main `symmetry-breaking' interactions are brought together. In a typical channel, the electron spin-orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule-solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted `electronic' conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted `nuclear', the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and `continui' of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule-solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures.

  19. Magnetic imaging: a new tool for UK national nuclear security.

    PubMed

    Darrer, Brendan J; Watson, Joe C; Bartlett, Paul; Renzoni, Ferruccio

    2015-01-22

    Combating illicit trafficking of Special Nuclear Material may require the ability to image through electromagnetic shields. This is the case when the trafficking involves cargo containers. Thus, suitable detection techniques are required to penetrate a ferromagnetic enclosure. The present study considers techniques that employ an electromagnetic based principle of detection. It is generally assumed that a ferromagnetic metallic enclosure will effectively act as a Faraday cage to electromagnetic radiation and therefore screen any form of interrogating electromagnetic radiation from penetrating, thus denying the detection of any eventual hidden material. In contrast, we demonstrate that it is actually possible to capture magnetic images of a conductive object through a set of metallic ferromagnetic enclosures. This validates electromagnetic interrogation techniques as a potential detection tool for National Nuclear Security applications.

  20. Magnetic Imaging: a New Tool for UK National Nuclear Security

    NASA Astrophysics Data System (ADS)

    Darrer, Brendan J.; Watson, Joe C.; Bartlett, Paul; Renzoni, Ferruccio

    2015-01-01

    Combating illicit trafficking of Special Nuclear Material may require the ability to image through electromagnetic shields. This is the case when the trafficking involves cargo containers. Thus, suitable detection techniques are required to penetrate a ferromagnetic enclosure. The present study considers techniques that employ an electromagnetic based principle of detection. It is generally assumed that a ferromagnetic metallic enclosure will effectively act as a Faraday cage to electromagnetic radiation and therefore screen any form of interrogating electromagnetic radiation from penetrating, thus denying the detection of any eventual hidden material. In contrast, we demonstrate that it is actually possible to capture magnetic images of a conductive object through a set of metallic ferromagnetic enclosures. This validates electromagnetic interrogation techniques as a potential detection tool for National Nuclear Security applications.

  1. Magnetic Imaging: a New Tool for UK National Nuclear Security

    PubMed Central

    Darrer, Brendan J.; Watson, Joe C.; Bartlett, Paul; Renzoni, Ferruccio

    2015-01-01

    Combating illicit trafficking of Special Nuclear Material may require the ability to image through electromagnetic shields. This is the case when the trafficking involves cargo containers. Thus, suitable detection techniques are required to penetrate a ferromagnetic enclosure. The present study considers techniques that employ an electromagnetic based principle of detection. It is generally assumed that a ferromagnetic metallic enclosure will effectively act as a Faraday cage to electromagnetic radiation and therefore screen any form of interrogating electromagnetic radiation from penetrating, thus denying the detection of any eventual hidden material. In contrast, we demonstrate that it is actually possible to capture magnetic images of a conductive object through a set of metallic ferromagnetic enclosures. This validates electromagnetic interrogation techniques as a potential detection tool for National Nuclear Security applications. PMID:25608957

  2. Implementation of Quantum Private Queries Using Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Wang, Chuan; Hao, Liang; Zhao, Lian-Jie

    2011-08-01

    We present a modified protocol for the realization of a quantum private query process on a classical database. Using one-qubit query and CNOT operation, the query process can be realized in a two-mode database. In the query process, the data privacy is preserved as the sender would not reveal any information about the database besides her query information, and the database provider cannot retain any information about the query. We implement the quantum private query protocol in a nuclear magnetic resonance system. The density matrix of the memory registers are constructed.

  3. Applications of Nuclear Magnetic Resonance Sensors to Cultural Heritage

    PubMed Central

    Proietti, Noemi; Capitani, Donatella; Di Tullio, Valeria

    2014-01-01

    In recent years nuclear magnetic resonance (NMR) sensors have been increasingly applied to investigate, characterize and monitor objects of cultural heritage interest. NMR is not confined to a few specific applications, but rather its use can be successfully extended to a wide number of different cultural heritage issues. A breakthrough has surely been the recent development of portable NMR sensors which can be applied in situ for non-destructive and non-invasive investigations. In this paper three studies illustrating the potential of NMR sensors in this field of research are reported. PMID:24755519

  4. Nuclear magnetic resonance diagnosis of an anaplastic astrocytoma.

    PubMed

    Jackson, J A; Derman, H S; Harper, R L; Willcott, M R; Ford, J J; Schneiders, N J; McCrary, J A; Kelly, A; Bryan, R N

    1984-01-01

    A patient presented with an 8-month history of a progressive left homonymous visual field deficit, left hemiparesis, and a left thalamocortical sensory deficit that was not detectable by repeated conventional neurodiagnostic evaluations. Proton nuclear magnetic resonance (NMR) imaging revealed a right parietal lesion characterized by a prolonged T2 (spin-spin relaxation time). At surgery, the mass proved to be an anaplastic astrocytoma. NMR appears to be more sensitive than x-ray computerized tomography scanning in some patients with malignant gliomas and offers the clinician an additional probe with which to evaluate these patients.

  5. A versatile pulse programmer for pulsed nuclear magnetic resonance spectroscopy.

    NASA Technical Reports Server (NTRS)

    Tarr, C. E.; Nickerson, M. A.

    1972-01-01

    A digital pulse programmer producing the standard pulse sequences required for pulsed nuclear magnetic resonance spectroscopy is described. In addition, a 'saturation burst' sequence, useful in the measurement of long relaxation times in solids, is provided. Both positive and negative 4 V trigger pulses are produced that are fully synchronous with a crystal-controlled time base, and the pulse programmer may be phase-locked with a maximum pulse jitter of 3 ns to the oscillator of a coherent pulse spectrometer. Medium speed TTL integrated circuits are used throughout.

  6. Nuclear magnetic resonance in high magnetic field: Application to condensed matter physics

    NASA Astrophysics Data System (ADS)

    Berthier, Claude; Horvatić, Mladen; Julien, Marc-Henri; Mayaffre, Hadrien; Krämer, Steffen

    2017-05-01

    In this review, we describe the potentialities offered by the nuclear magnetic resonance (NMR) technique to explore at a microscopic level new quantum states of condensed matter induced by high magnetic fields. We focus on experiments realised in resistive (up to 34 T) or hybrid (up to 45 T) magnets, which open a large access to these quantum phase transitions. After an introduction on NMR observables, we consider several topics: quantum spin systems (spin-Peierls transition, spin ladders, spin nematic phases, magnetisation plateaus, and Bose-Einstein condensation of triplet excitations), the field-induced charge density wave (CDW) in high-Tc superconductors, and exotic superconductivity including the Fulde-Ferrel-Larkin-Ovchinnikov superconducting state and the field-induced superconductivity due to the Jaccarino-Peter mechanism.

  7. Rotatable Small Permanent Magnet Array for Ultra-Low Field Nuclear Magnetic Resonance Instrumentation: A Concept Study.

    PubMed

    Vogel, Michael W; Giorni, Andrea; Vegh, Viktor; Pellicer-Guridi, Ruben; Reutens, David C

    2016-01-01

    We studied the feasibility of generating the variable magnetic fields required for ultra-low field nuclear magnetic resonance relaxometry with dynamically adjustable permanent magnets. Our motivation was to substitute traditional electromagnets by distributed permanent magnets, increasing system portability. The finite element method (COMSOL®) was employed for the numerical study of a small permanent magnet array to calculate achievable magnetic field strength, homogeneity, switching time and magnetic forces. A manually operated prototype was simulated and constructed to validate the numerical approach and to verify the generated magnetic field. A concentric small permanent magnet array can be used to generate strong sample pre-polarisation and variable measurement fields for ultra-low field relaxometry via simple prescribed magnet rotations. Using the array, it is possible to achieve a pre-polarisation field strength above 100 mT and variable measurement fields ranging from 20-50 μT with 200 ppm absolute field homogeneity within a field-of-view of 5 x 5 x 5 cubic centimetres. A dynamic small permanent magnet array can generate multiple highly homogeneous magnetic fields required in ultra-low field nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) instruments. This design can significantly reduce the volume and energy requirements of traditional systems based on electromagnets, improving portability considerably.

  8. Rotatable Small Permanent Magnet Array for Ultra-Low Field Nuclear Magnetic Resonance Instrumentation: A Concept Study

    PubMed Central

    Vegh, Viktor; Reutens, David C.

    2016-01-01

    Object We studied the feasibility of generating the variable magnetic fields required for ultra-low field nuclear magnetic resonance relaxometry with dynamically adjustable permanent magnets. Our motivation was to substitute traditional electromagnets by distributed permanent magnets, increasing system portability. Materials and Methods The finite element method (COMSOL®) was employed for the numerical study of a small permanent magnet array to calculate achievable magnetic field strength, homogeneity, switching time and magnetic forces. A manually operated prototype was simulated and constructed to validate the numerical approach and to verify the generated magnetic field. Results A concentric small permanent magnet array can be used to generate strong sample pre-polarisation and variable measurement fields for ultra-low field relaxometry via simple prescribed magnet rotations. Using the array, it is possible to achieve a pre-polarisation field strength above 100 mT and variable measurement fields ranging from 20–50 μT with 200 ppm absolute field homogeneity within a field-of-view of 5 x 5 x 5 cubic centimetres. Conclusions A dynamic small permanent magnet array can generate multiple highly homogeneous magnetic fields required in ultra-low field nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) instruments. This design can significantly reduce the volume and energy requirements of traditional systems based on electromagnets, improving portability considerably. PMID:27271886

  9. Decoherence and fluctuation dynamics of the quantum dot nuclear spin bath probed by nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Chekhovich, Evgeny A.

    2017-06-01

    Dynamics of nuclear spin decoherence and nuclear spin flip-flops in self-assembled InGaAs/GaAs quantum dots are studied experimentally using optically detected nuclear magnetic resonance (NMR). Nuclear spin-echo decay times are found to be in the range 1-4 ms. This is a factor of ~3 longer than in strain-free GaAs/AlGaAs structures and is shown to result from strain-induced quadrupolar effects that suppress nuclear spin flip-flops. The correlation times of the flip-flops are examined using a novel frequency-comb NMR technique and are found to exceed 1 s, a factor of ~1000 longer than in strain-free structures. These findings complement recent studies of electron spin coherence and reveal the paradoxical dual role of the quadrupolar effects in self-assembled quantum dots: large increase of the nuclear spin bath coherence and at the same time significant reduction of the electron spin-qubit coherence. Approaches to increasing electron spin coherence are discussed. In particular the nanohole filled GaAs/AlGaAs quantum dots are an attractive option: while their optical quality matches the self-assembled dots the quadrupolar effects measured in NMR spectra are a factor of 1000 smaller.

  10. Rapid and precise determination of zero-field splittings by terahertz time-domain electron paramagnetic resonance spectroscopy† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc00830a Click here for additional data file.

    PubMed Central

    Lu, Jian; Ozel, I. Ozge; Belvin, Carina A.; Li, Xian; Skorupskii, Grigorii; Sun, Lei; Ofori-Okai, Benjamin K.; Dincă, Mircea; Gedik, Nuh

    2017-01-01

    Zero-field splitting (ZFS) parameters are fundamentally tied to the geometries of metal ion complexes. Despite their critical importance for understanding the magnetism and spectroscopy of metal complexes, they are not routinely available through general laboratory-based techniques, and are often inferred from magnetism data. Here we demonstrate a simple tabletop experimental approach that enables direct and reliable determination of ZFS parameters in the terahertz (THz) regime. We report time-domain measurements of electron paramagnetic resonance (EPR) signals associated with THz-frequency ZFSs in molecular complexes containing high-spin transition-metal ions. We measure the temporal profiles of the free-induction decays of spin resonances in the complexes at zero and nonzero external magnetic fields, and we derive the EPR spectra via numerical Fourier transformation of the time-domain signals. In most cases, absolute values of the ZFS parameters are extracted from the measured zero-field EPR frequencies, and the signs can be determined by zero-field measurements at two different temperatures. Field-dependent EPR measurements further allow refined determination of the ZFS parameters and access to the g-factor. The results show good agreement with those obtained by other methods. The simplicity of the method portends wide applicability in chemistry, biology and material science. PMID:29163882

  11. TOPICAL REVIEW: Spatial localization in nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Keevil, Stephen F.

    2006-08-01

    The ability to select a discrete region within the body for signal acquisition is a fundamental requirement of in vivo NMR spectroscopy. Ideally, it should be possible to tailor the selected volume to coincide exactly with the lesion or tissue of interest, without loss of signal from within this volume or contamination with extraneous signals. Many techniques have been developed over the past 25 years employing a combination of RF coil properties, static magnetic field gradients and pulse sequence design in an attempt to meet these goals. This review presents a comprehensive survey of these techniques, their various advantages and disadvantages, and implications for clinical applications. Particular emphasis is placed on the reliability of the techniques in terms of signal loss, contamination and the effect of nuclear relaxation and J-coupling. The survey includes techniques based on RF coil and pulse design alone, those using static magnetic field gradients, and magnetic resonance spectroscopic imaging. Although there is an emphasis on techniques currently in widespread use (PRESS, STEAM, ISIS and MRSI), the review also includes earlier techniques, in order to provide historical context, and techniques that are promising for future use in clinical and biomedical applications.

  12. High temperature spin dynamics in linear magnetic chains, molecular rings, and segments by nuclear magnetic resonance

    SciTech Connect

    Adelnia, Fatemeh; Lascialfari, Alessandro; Dipartimento di Fisica, Università degli Studi di Pavia and INSTM, Pavia

    2015-05-07

    We present the room temperature proton nuclear magnetic resonance (NMR) nuclear spin-lattice relaxation rate (NSLR) results in two 1D spin chains: the Heisenberg antiferromagnetic (AFM) Eu(hfac){sub 3}NITEt and the magnetically frustrated Gd(hfac){sub 3}NITEt. The NSLR as a function of external magnetic field can be interpreted very well in terms of high temperature spin dynamics dominated by a long time persistence of the decay of the two-spin correlation function due to the conservation of the total spin value for isotropic Heisenberg chains. The high temperature spin dynamics are also investigated in Heisenberg AFM molecular rings. In both Cr{sub 8} closed ringmore » and in Cr{sub 7}Cd and Cr{sub 8}Zn open rings, i.e., model systems for a finite spin segment, an enhancement of the low frequency spectral density is found consistent with spin diffusion but the high cut-off frequency due to intermolecular anisotropic interactions prevents a detailed analysis of the spin diffusion regime.« less

  13. Development of a micro nuclear magnetic resonance system

    NASA Astrophysics Data System (ADS)

    Goloshevsky, Artem

    Application of Nuclear Magnetic Resonance (NMR) to on-line/in-line control of industrial processes is currently limited by equipment costs and requirements for installation. A superconducting magnet generating strong fields is the most expensive part of a typical NMR instrument. In industrial environments, fringe magnetic fields make accommodation of NMR instruments difficult. However, a portable, low-cost and low-field magnetic resonance system can be used in virtually any environment. Development of a number of hardware components for a portable, low-cost NMR instrument is reported in this dissertation. Chapter one provides a discussion on a miniaturized Helmholtz spiral radio-frequency (RF) coil (average diameter equal to 3.5 mm) and an NMR probe built around a capillary (outer diameter = 1.59 mm and inner diameter = 1.02 mm) for flow imaging. Experiments of NMR spectroscopy, static and dynamic (flow) imaging, conducted with the use of the miniaturized coil, are described. Chapter two presents a microfabricated package of two biaxial gradient coils and a Helmholtz RF coil. Planar configuration of discrete wires was used to create magnetic field gradients. Performance of the microfabricated gradient coils while imaging water flow compared well with a commercial gradient set of much larger size. Chapter three reports on flow imaging experiments with power law fluids (aqueous solutions of sodium salt of carboxymethyl cellulose (CMC)) of different viscosities, carried out in the NMR probe with the miniaturized RF coil and capillary. Viscosities of the CMC solutions were determined based on the curve fits of the velocity profiles and simultaneous measurements of the flow rates. The curve fits were carried out according to the power law model equations. The NMR viscosity measurements compared well with measurements of the same CMC samples, performed on a conventional rotational rheometer. A portable, home-built transceiver, designed for NMR applications utilizing a

  14. Integrated Geophysical Measurements for Bioremediation Monitoring: Combining Spectral Induced Polarization, Nuclear Magnetic Resonance and Magnetic Methods

    SciTech Connect

    Keating, Kristina; Slater, Lee; Ntarlagiannis, Dimitris

    2015-02-24

    This documents contains the final report for the project "Integrated Geophysical Measurements for Bioremediation Monitoring: Combining Spectral Induced Polarization, Nuclear Magnetic Resonance and Magnetic Methods" (DE-SC0007049) Executive Summary: Our research aimed to develop borehole measurement techniques capable of monitoring subsurface processes, such as changes in pore geometry and iron/sulfur geochemistry, associated with remediation of heavy metals and radionuclides. Previous work has demonstrated that geophysical method spectral induced polarization (SIP) can be used to assess subsurface contaminant remediation; however, SIP signals can be generated from multiple sources limiting their interpretation value. Integrating multiple geophysical methods, such as nuclear magnetic resonance (NMR)more » and magnetic susceptibility (MS), with SIP, could reduce the ambiguity of interpretation that might result from a single method. Our research efforts entails combining measurements from these methods, each sensitive to different mineral forms and/or mineral-fluid interfaces, providing better constraints on changes in subsurface biogeochemical processes and pore geometries significantly improving our understanding of processes impacting contaminant remediation. The Rifle Integrated Field Research Challenge (IFRC) site was used as a test location for our measurements. The Rifle IFRC site is located at a former uranium ore-processing facility in Rifle, Colorado. Leachate from spent mill tailings has resulted in residual uranium contamination of both groundwater and sediments within the local aquifer. Studies at the site include an ongoing acetate amendment strategy, native microbial populations are stimulated by introduction of carbon intended to alter redox conditions and immobilize uranium. To test the geophysical methods in the field, NMR and MS logging measurements were collected before, during, and after acetate amendment. Next, laboratory NMR, MS, and SIP

  15. Development of Metallic Magnetic Calorimeters for Nuclear Safeguards Applications

    SciTech Connect

    Bates, Cameron Russell

    2015-03-11

    Many nuclear safeguards applications could benefit from high-resolution gamma-ray spectroscopy achievable with metallic magnetic calorimeters. This dissertation covers the development of a system for these applications based on gamma-ray detectors developed at the University of Heidelberg. It demonstrates new calorimeters of this type, which achieved an energy resolution of 45.5 eV full-width at half-maximum at 59.54 keV, roughly ten times better than current state of the art high purity germanium detectors. This is the best energy resolution achieved with a gamma-ray metallic magnetic calorimeter at this energy to date. In addition to demonstrating a new benchmark in energy resolution, anmore » experimental system for measuring samples with metallic magnetic calorimeters was constructed at Lawrence Livermore National Laboratory. This system achieved an energy resolution of 91.3 eV full-width at half-maximum at 59.54 keV under optimal conditions. Using this system it was possible to characterize the linearity of the response, the count-rate limitations, and the energy resolution as a function of temperature of the new calorimeter. With this characterization it was determined that it would be feasible to measure 242Pu in a mixed isotope plutonium sample. A measurement of a mixed isotope plutonium sample was performed over the course of 12 days with a single two-pixel metallic magnetic calorimeter. The relative concentration of 242Pu in comparison to other plutonium isotopes was determined by direct measurement to less than half a percent accuracy. This is comparable with the accuracy of the best-case scenario using traditional indirect methods. The ability to directly measure the relative concentration of 242Pu in a sample could enable more accurate accounting and detection of indications of undeclared activities in nuclear safeguards, a better constraint on source material in forensic samples containing plutonium, and improvements in verification in a future

  16. Molecular dynamic heterogeneity of confined lipid films by 1H magnetization-exchange nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Buda, A.; Demco, D. E.; Jagadeesh, B.; Blümich, B.

    2005-01-01

    The molecular dynamic heterogeneity of monolayer to submonolayer thin lecithin films confined to submicron cylindrical pores were investigated by 1H magnetization exchange nuclear magnetic resonance. In this experiment a z-magnetization gradient was generated by a double-quantum dipolar filter. The magnetization-exchange decay and buildup curves were interpreted with the help of a theoretical model based on the approximation of a one-dimensional spin-diffusion process in a three-domain morphology. The dynamic heterogeneity of the fatty acid chains and the effects of the surface area per molecule, the diameter of the pores, and the temperature were characterized with the help of local spin-diffusion coefficients. The effect of various parameters on the molecular dynamics of the mobile region of the fatty acid chains was quantified by introducing an ad hoc Gaussian distribution function of the 1H residual dipolar couplings. For the lipid films investigated in this study, the surface induced order and the geometrical confinement affect the chain dynamics of the entire molecule. Therefore, each part of the chain independently reflects the effect of surface coverage, pore size, and temperature.

  17. Nuclear magnetic resonance spectral analysis and molecular properties of berberine

    NASA Astrophysics Data System (ADS)

    Huang, Ming-Ju; Lee, Ken S.; Hurley, Sharon J.

    An extensive theoretical study of berberine has been performed at the ab initio HF/6-31G**, HF/6-311G**, and B3LYP/6-311G** levels with and without solvent effects. The optimized structures are compared with X-ray data. We found that the optimized structures with solvent effects are in slightly better agreement with X-ray data than those without solvent effects. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of berberine were calculated by using the gauge-independent atomic orbital (GIAO) (with and without solvent effects), CSGT, and IGAIM methods. The calculated chemical shifts were compared with the two-dimensional NMR experimental data. Overall, the calculated chemical shifts show very good agreement with the experimental results. The harmonic vibrational frequencies for berberine were calculated at the B3LYP/6-311G** level.

  18. Alternating current circuit theory and pulsed NMR (Nuclear Magnetic Resonance)

    NASA Astrophysics Data System (ADS)

    Gerstein, B. C.

    1987-06-01

    Pulsed NMR, by definition, deals with time varying excitations. These excitations, supplied by resonant circuits which provide a pulse of radiofrequency (frequencies in the megahertz region) power to a resonant circuit containing, among other things, a coil of wire, or inductor, in which a sample under investigation is placed for purposes of the nuclear magnetic resonance experiment. There are therefore two features of the pulse NMR experiment. First is the fact that we have available a source of continuous wave (CW) alternating current at some angular frequency, omega, measured in radians per second. This source is generally supplied by an ultrastable device called a frequency synthesizer. The second feature of the pulsed NMR experiment is that the sample is not continuously irradiated, but a pulse of radiofrequency oscillation is applied to the sample. This report discusses alternating current theory, resonant circuits and the equipment used in this experiment.

  19. Nuclear magnetic resonance study of fullerene-like WS2.

    PubMed

    Panich, A M; Kopnov, F; Tenne, R

    2006-06-01

    Inorganic fullerene-like nanoparticles of WS2 (IF-WS2), are synthesized by a reaction of tungsten oxide with molecular hydrogen and hydrogen sulfide. The synthesized nanoparticles appear as large agglomerates (>40 microns), each one counting thousands of IF nanoparticles. 1H nuclear magnetic resonance study of these nanoparticles is reported. The measurements show that the prepared product contains water (and possibly some hydrogen) molecules that occupy the voids in the central part of the fullerene-like nanoparticles and the nanopores between the adhering IF-WS2 particles. Defects in the IF-WS2 structure, arising due to the strain release during the folding of the layers, may result in additional sites for the absorbed water. Vacuum annealing of the powder leads to substantial reduction in the amount of absorbed water molecules.

  20. High-resolution nuclear magnetic resonance of superfluid 3B

    NASA Astrophysics Data System (ADS)

    Kycia, J. B.; Haard, T. M.; Rand, M. R.; Hensley, H. H.; Moores, G. F.; Lee, Y.; Hamot, P. J.; Sprague, D. T.; Halperin, W. P.; Thuneberg, E. V.

    1994-02-01

    High-resolution nuclear magnetic resonance measurements of bulk superfluid 3B have been performed at temperatures above 0.5 mK and at pressures from 0.3 to 21.7 bars. We have found that the resonance frequency is shifted from the Larmor frequency of the normal fluid. According to the theory of Greaves the shift at the superfluid transition determines a specific combination, β345, of the 5 fourth-order coefficients of the order parameter invariants used in the Ginzburg-Landau description of superfluid 3He. We found that β345 approaches the weak coupling limit at low pressure, and decreases at higher pressures qualitatively consistent with the theory of Sauls and Serene but in disagreement with the results of Tang et al.

  1. High-resolution nuclear magnetic resonance studies of proteins.

    PubMed

    Jonas, Jiri

    2002-03-25

    The combination of advanced high-resolution nuclear magnetic resonance (NMR) techniques with high-pressure capability represents a powerful experimental tool in studies of protein folding. This review is organized as follows: after a general introduction of high-pressure, high-resolution NMR spectroscopy of proteins, the experimental part deals with instrumentation. The main section of the review is devoted to NMR studies of reversible pressure unfolding of proteins with special emphasis on pressure-assisted cold denaturation and the detection of folding intermediates. Recent studies investigating local perturbations in proteins and the experiments following the effects of point mutations on pressure stability of proteins are also discussed. Ribonuclease A, lysozyme, ubiquitin, apomyoglobin, alpha-lactalbumin and troponin C were the model proteins investigated.

  2. Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy

    NASA Astrophysics Data System (ADS)

    Biktagirov, Timur; Schmidt, Wolf Gero; Gerstmann, Uwe

    2018-03-01

    For high-spin centers, one of the key spectroscopic fingerprints is the zero-field splitting (ZFS) addressable by electron paramagnetic resonance. In this paper, an implementation of the spin-spin contribution to the ZFS tensor within the projector augmented-wave (PAW) formalism is reported. We use a single-determinant approach proposed by M. J. Rayson and P. R. Briddon [Phys. Rev. B 77, 035119 (2008), 10.1103/PhysRevB.77.035119], and complete it by adding a PAW reconstruction term which has not been taken into account before. We benchmark the PAW approach against a well-established all-electron method for a series of diatomic radicals and defects in diamond and cubic silicon carbide. While for some of the defect centers the PAW reconstruction is found to be almost negligible, in agreement with the common assumption, we show that in general it significantly improves the calculated ZFS towards the all-electron results.

  3. Interplay of Zero-Field Splitting and Excited State Geometry Relaxation in fac-Ir(ppy)3.

    PubMed

    Gonzalez-Vazquez, José P; Burn, Paul L; Powell, Benjamin J

    2015-11-02

    The lowest energy triplet state, T1, of organometallic complexes based on iridium(III) is of fundamental interest, as the behavior of molecules in this state determines the suitability of the complex for use in many applications, e.g., organic light-emitting diodes. Previous characterization of T1 in fac-Ir(ppy)3 suggests that the trigonal symmetry of the complex is weakly broken in the excited state. Here we report relativistic time dependent density functional calculations of the zero-field splitting (ZFS) of fac-Ir(ppy)3 in the ground state (S0) and lowest energy triplet (T1) geometries and at intermediate geometries. We show that the energy scale of the geometry relaxation in the T1 state is large compared to the ZFS. Thus, the natural analysis of the ZFS and the radiative decay rates, based on the assumption that the structural distortion is a small perturbation, fails dramatically. In contrast, our calculations of these quantities are in good agreement with experiment.

  4. Probing magnetic order in CuFeO2 through nuclear forward scattering in high magnetic fields

    NASA Astrophysics Data System (ADS)

    Strohm, C.; Lummen, T. T. A.; Handayani, I. P.; Roth, T.; Detlefs, C.; van der Linden, P. J. E. M.; van Loosdrecht, P. H. M.

    2013-08-01

    Determining the magnetic order of solids in high magnetic fields is technologically challenging. Here we probe the cascade of magnetic phase transitions in frustrated multiferroic CuFeO2 using nuclear forward scattering (NFS) in pulsed magnetic fields up to 30 T. Our results are in excellent agreement with detailed neutron diffraction experiments, currently limited to 15 T, while providing experimental confirmation of the proposed higher field phases for both H∥c and H⊥c. We thus establish NFS as a valuable tool for spin structure studies in very high fields, both complementing and expanding on the applicability of existing techniques.

  5. Dynamic nuclear magnetic resonance field sensing with part-per-trillion resolution

    NASA Astrophysics Data System (ADS)

    Gross, Simon; Barmet, Christoph; Dietrich, Benjamin E.; Brunner, David O.; Schmid, Thomas; Pruessmann, Klaas P.

    2016-12-01

    High-field magnets of up to tens of teslas in strength advance applications in physics, chemistry and the life sciences. However, progress in generating such high fields has not been matched by corresponding advances in magnetic field measurement. Based mostly on nuclear magnetic resonance, dynamic high-field magnetometry is currently limited to resolutions in the nanotesla range. Here we report a concerted approach involving tailored materials, magnetostatics and detection electronics to enhance the resolution of nuclear magnetic resonance sensing by three orders of magnitude. The relative sensitivity thus achieved amounts to 1 part per trillion (10-12). To exemplify this capability we demonstrate the direct detection and relaxometry of nuclear polarization and real-time recording of dynamic susceptibility effects related to human heart function. Enhanced high-field magnetometry will generally permit a fresh look at magnetic phenomena that scale with field strength. It also promises to facilitate the development and operation of high-field magnets.

  6. Dynamic nuclear magnetic resonance field sensing with part-per-trillion resolution

    PubMed Central

    Gross, Simon; Barmet, Christoph; Dietrich, Benjamin E.; Brunner, David O.; Schmid, Thomas; Pruessmann, Klaas P.

    2016-01-01

    High-field magnets of up to tens of teslas in strength advance applications in physics, chemistry and the life sciences. However, progress in generating such high fields has not been matched by corresponding advances in magnetic field measurement. Based mostly on nuclear magnetic resonance, dynamic high-field magnetometry is currently limited to resolutions in the nanotesla range. Here we report a concerted approach involving tailored materials, magnetostatics and detection electronics to enhance the resolution of nuclear magnetic resonance sensing by three orders of magnitude. The relative sensitivity thus achieved amounts to 1 part per trillion (10−12). To exemplify this capability we demonstrate the direct detection and relaxometry of nuclear polarization and real-time recording of dynamic susceptibility effects related to human heart function. Enhanced high-field magnetometry will generally permit a fresh look at magnetic phenomena that scale with field strength. It also promises to facilitate the development and operation of high-field magnets. PMID:27910860

  7. NUCLEAR MAGNETIC RESONANCE IMAGING OF WATER CONTENT IN THE SUBSURFACE

    SciTech Connect

    Hendrickx, Jan M.H.

    1999-12-31

    This report contains the experimental, theoretical and numerical studies performed under Department of Energy (DOE) Agreement Number DE-FG07-96ER14732 entitled ''Surface Nuclear Magnetic Resonance for Imaging Subsurface Water.'' DOE and Department of Defense (DOD) complexes and test ranges are situated in widely varying climatic conditions from the desert southwest to the humid east. The mission of the Office of Environmental Restoration and Waste Management (EM) is to clean up the inventory of inactive DOE sites and facilities, and the goal of the EM Office of Technology Development (OTD) is to deliver technologies to make environmental restoration more efficient and cost effective.more » In the western United States, where a number of DOE facilities are located, the water table can occur several hundred feet below the surface. The zone between surface and water table is called the vadose zone or unsaturated zone. A characteristic of that zone is that mobility of water and contaminants is greatly reduced compared to rate of movement in the saturated zone. A thick vadose zone lowers the risk and, at least, increases the time before contaminants enter drinking water supplies. The assessment of risk is often performed by modeling of ground water flow and contaminant migration by analytical methods or unsaturated flow models (e.g. Hendrickx et al 1991). Necessary inputs for these models are the hydraulic properties of the different geological formations (e.g. Hendrickx 1990) and the water content distribution in the vadose zone (Freeze and Cherry 1979). Accurate risk assessments for ground water contamination cannot be conducted without actual measurements of the water content distribution in the vadose zone. To date, very few techniques have been developed to provide such information at an acceptable speed and cost. Because soil water contents exhibit a large spatial and temporal variability, the costs of conventional measurement techniques, such as gravimetric

  8. Some concepts of the advanced mass spectrometry at the COMBAS magnetic separator of nuclear reaction products

    NASA Astrophysics Data System (ADS)

    Artukh, A. G.; Tarantin, N. I.

    Proposed is an in-flight measurement method of recoil nuclei masses with the help of a Penning trap located behind the COMBAS magnetic separator for nuclear reaction products. The method is based on the following operations: (i) Accepting the recoil nuclear reaction products by the magnetic separator and decreasing their kinetic energy by degraders. (ii) In-flight transportation of the retarded nuclei into the magnetic field of the Penning trap's solenoid and transforming their remaining longitudinal momentum into orbital rotation by the fringing magnetic field of the solenoid. (iii) Cooling the orbital rotation of the ions by the high-frequency azimuthal electric field of the Penning trap's electric hyperboloid.

  9. Measuring molecular parity nonconservation using nuclear-magnetic-resonance spectroscopy

    DOE PAGES

    Eills, J.; Blanchard, J. W.; Bougas, L.; ...

    2017-10-30

    Here, the weak interaction does not conserve parity and therefore induces energy shifts in chiral enantiomers that should in principle be detectable in molecular spectra. Unfortunately, the magnitude of the expected shifts are small and in spectra of a mixture of enantiomers, the energy shifts are not resolvable. We propose a nuclear-magnetic-resonance (NMR) experiment in which we titrate the chirality (enantiomeric excess) of a solvent and measure the diasteriomeric splitting in the spectra of a chiral solute in order to search for an anomalous offset due to parity nonconservation (PNC). We present a proof-of-principle experiment in which we search formore » PNC in the 13C resonances of small molecules, and use the 1H resonances, which are insensitive to PNC, as an internal reference. We set a constraint on molecular PNC in 13C chemical shifts at a level of 10 –5 ppm, and provide a discussion of important considerations in the search for molecular PNC using NMR spectroscopy.« less

  10. A new high pressure sapphire nuclear magnetic resonance cell

    NASA Astrophysics Data System (ADS)

    Bai, Shi; Taylor, Craig M.; Mayne, Charles L.; Pugmire, Ronald J.; Grant, David M.

    1996-01-01

    A new version of a single-crystal sapphire high pressure nuclear magnetic resonance (NMR) cell is described that is capable of controlling the sample pressure independent of the temperature. A movable piston inside the cell adjusts and controls the sample pressure from ambient conditions to 200 atm within ±0.3 atm. The linewidth at half-height for a 13C spectrum of carbon dioxide at 15 °C and 57.8 atm is found to be 0.5 Hz. The carbon dioxide gas/liquid phase transition is clearly observed by measuring 13C chemical shifts as the sample pressure approaches equilibrium. The time required for this NMR cell to reach equilibrium with its surroundings is relatively short, usually 15-30 min. The cell body has the same outer dimensions of a standard spinning turbine and fits into a standard 10 mm commercial probehead capable of controlling the sample temperature using the spectrometer's variable temperature unit. The flexibility of the device and the increased speed in making the measurement is demonstrated. Such control of important thermodynamic variables facilitates the NMR study of important biochemical and chemical reactions in gas, liquid, and supercritical fluid environments.

  11. Segmental Isotopic Labeling of Proteins for Nuclear Magnetic Resonance

    PubMed Central

    Dongsheng, Liu; Xu, Rong; Cowburn, David

    2009-01-01

    Nuclear Magnetic Resonance (NMR) spectroscopy has emerged as one of the principle techniques of structural biology. It is not only a powerful method for elucidating the 3D structures under near physiological conditions, but also a convenient method for studying protein-ligand interactions and protein dynamics. A major drawback of macromolecular NMR is its size limitation caused by slower tumbling rates and greater complexity of the spectra as size increases. Segmental isotopic labeling allows specific segment(s) within a protein to be selectively examined by NMR thus significantly reducing the spectral complexity for large proteins and allowing a variety of solution-based NMR strategies to be applied. Two related approaches are generally used in the segmental isotopic labeling of proteins: expressed protein ligation and protein trans-splicing. Here we describe the methodology and recent application of expressed protein ligation and protein trans-splicing for NMR structural studies of proteins and protein complexes. We also describe the protocol used in our lab for the segmental isotopic labeling of a 50 kDa protein Csk (C-terminal Src Kinase) using expressed protein ligation methods. PMID:19632474

  12. Two-dimensional nuclear magnetic resonance of quadrupolar systems

    SciTech Connect

    Wang, Shuanhu

    1997-09-01

    This dissertation describes two-dimensional nuclear magnetic resonance theory and experiments which have been developed to study quadruples in the solid state. The technique of multiple-quantum magic-angle spinning (MQMAS) is extensively reviewed and expanded upon in this thesis. Specifically, MQMAS is first compared with another technique, dynamic-angle spinning (DAS). The similarity between the two techniques allows us to extend much of the DAS work to the MQMAS case. Application of MQMAS to a series of aluminum containing materials is then presented. The superior resolution enhancement through MQMAS is exploited to detect the five- and six-coordinated aluminum in many aluminosilicate glasses. Combiningmore » the MQMAS method with other experiments, such as HETCOR, greatly expands the possibility of the use of MQMAS to study a large range of problems and is demonstrated in Chapter 5. Finally, the technique switching-angle spinning (SAS) is applied to quadrupolar nuclei to fully characterize a quadrupolar spin system in which all of the 8 NMR parameters are accurately determined. This dissertation is meant to demonstrate that with the combination of two-dimensional NMR concepts and new advanced spinning technologies, a series of multiple-dimensional NMR techniques can be designed to allow a detailed study of quadrupolar nuclei in the solid state.« less

  13. Discrete decoding based ultrafast multidimensional nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Wei, Zhiliang; Lin, Liangjie; Ye, Qimiao; Li, Jing; Cai, Shuhui; Chen, Zhong

    2015-07-01

    The three-dimensional (3D) nuclear magnetic resonance (NMR) spectroscopy constitutes an important and powerful tool in analyzing chemical and biological systems. However, the abundant 3D information arrives at the expense of long acquisition times lasting hours or even days. Therefore, there has been a continuous interest in developing techniques to accelerate recordings of 3D NMR spectra, among which the ultrafast spatiotemporal encoding technique supplies impressive acquisition speed by compressing a multidimensional spectrum in a single scan. However, it tends to suffer from tradeoffs among spectral widths in different dimensions, which deteriorates in cases of NMR spectroscopy with more dimensions. In this study, the discrete decoding is proposed to liberate the ultrafast technique from tradeoffs among spectral widths in different dimensions by focusing decoding on signal-bearing sites. For verifying its feasibility and effectiveness, we utilized the method to generate two different types of 3D spectra. The proposed method is also applicable to cases with more than three dimensions, which, based on the experimental results, may widen applications of the ultrafast technique.

  14. Nuclear magnetic resonance metabolomics of iron deficiency in soybean leaves.

    PubMed

    Lima, Marta R M; Diaz, Sílvia O; Lamego, Inês; Grusak, Michael A; Vasconcelos, Marta W; Gil, Ana M

    2014-06-06

    Iron (Fe) deficiency is an important agricultural concern that leads to lower yields and crop quality. A better understanding of the condition at the metabolome level could contribute to the design of strategies to ameliorate Fe-deficiency problems. Fe-sufficient and Fe-deficient soybean leaf extracts and whole leaves were analyzed by liquid (1)H nuclear magnetic resonance (NMR) and high-resolution magic-angle spinning NMR spectroscopy, respectively. Overall, 30 compounds were measurable and identifiable (comprising amino and organic acids, fatty acids, carbohydrates, alcohols, polyphenols, and others), along with 22 additional spin systems (still unassigned). Thus, metabolite differences between treatment conditions could be evaluated for different compound families simultaneously. Statistically relevant metabolite changes upon Fe deficiency included higher levels of alanine, asparagine/aspartate, threonine, valine, GABA, acetate, choline, ethanolamine, hypoxanthine, trigonelline, and polyphenols and lower levels of citrate, malate, ethanol, methanol, chlorogenate, and 3-methyl-2-oxovalerate. The data indicate that the main metabolic impacts of Fe deficiency in soybean include enhanced tricarboxylic acid cycle activity, enhanced activation of oxidative stress protection mechanisms and enhanced amino acid accumulation. Metabolites showing accumulation differences in Fe-starved but visually asymptomatic leaves could serve as biomarkers for early detection of Fe-deficiency stress.

  15. Nuclear Magnetic Resonance Spectroscopy-Based Identification of Yeast.

    PubMed

    Himmelreich, Uwe; Sorrell, Tania C; Daniel, Heide-Marie

    2017-01-01

    Rapid and robust high-throughput identification of environmental, industrial, or clinical yeast isolates is important whenever relatively large numbers of samples need to be processed in a cost-efficient way. Nuclear magnetic resonance (NMR) spectroscopy generates complex data based on metabolite profiles, chemical composition and possibly on medium consumption, which can not only be used for the assessment of metabolic pathways but also for accurate identification of yeast down to the subspecies level. Initial results on NMR based yeast identification where comparable with conventional and DNA-based identification. Potential advantages of NMR spectroscopy in mycological laboratories include not only accurate identification but also the potential of automated sample delivery, automated analysis using computer-based methods, rapid turnaround time, high throughput, and low running costs.We describe here the sample preparation, data acquisition and analysis for NMR-based yeast identification. In addition, a roadmap for the development of classification strategies is given that will result in the acquisition of a database and analysis algorithms for yeast identification in different environments.

  16. Updated methodology for nuclear magnetic resonance characterization of shales

    NASA Astrophysics Data System (ADS)

    Washburn, Kathryn E.; Birdwell, Justin E.

    2013-08-01

    Unconventional petroleum resources, particularly in shales, are expected to play an increasingly important role in the world's energy portfolio in the coming years. Nuclear magnetic resonance (NMR), particularly at low-field, provides important information in the evaluation of shale resources. Most of the low-field NMR analyses performed on shale samples rely heavily on standard T1 and T2 measurements. We present a new approach using solid echoes in the measurement of T1 and T1-T2 correlations that addresses some of the challenges encountered when making NMR measurements on shale samples compared to conventional reservoir rocks. Combining these techniques with standard T1 and T2 measurements provides a more complete assessment of the hydrogen-bearing constituents (e.g., bitumen, kerogen, clay-bound water) in shale samples. These methods are applied to immature and pyrolyzed oil shale samples to examine the solid and highly viscous organic phases present during the petroleum generation process. The solid echo measurements produce additional signal in the oil shale samples compared to the standard methodologies, indicating the presence of components undergoing homonuclear dipolar coupling. The results presented here include the first low-field NMR measurements performed on kerogen as well as detailed NMR analysis of highly viscous thermally generated bitumen present in pyrolyzed oil shale.

  17. Nuclear magnetic resonance imaging of water content in the subsurface

    SciTech Connect

    J. Hendricks; T. Yao; A. Kearns

    1999-01-21

    Previous theoretical and experimental studies indicated that surface nuclear magnetic resonance (NMR) has the potential to provide cost-effective water content measurements in the subsurface and is a technology ripe for exploitation in practice. The objectives of this investigation are (a) to test the technique under a wide range of hydrogeological conditions and (b) to generalize existing NMR theories in order to correctly model NMR response from conductive ground and to assess properties of the inverse problem. Twenty-four sites with different hydrogeologic settings were selected in New Mexico and Colorado for testing. The greatest limitation of surface NMR technology appears tomore » be the lack of understanding in which manner the NMR signal is influenced by soil-water factors such as pore size distribution, surface-to-volume ratio, paramagnetic ions dissolved in the ground water, and the presence of ferromagnetic minerals. Although the theoretical basis is found to be sound, several advances need to be made to make surface NMR a viable technology for hydrological investigations. There is a research need to investigate, under controlled laboratory conditions, how the complex factors of soil-water systems affect NMR relaxation times.« less

  18. Nuclear magnetic resonance (NMR)-based metabolomics for cancer research.

    PubMed

    Ranjan, Renuka; Sinha, Neeraj

    2018-05-07

    Nuclear magnetic resonance (NMR) has emerged as an effective tool in various spheres of biomedical research, amongst which metabolomics is an important method for the study of various types of disease. Metabolomics has proved its stronghold in cancer research by the development of different NMR methods over time for the study of metabolites, thus identifying key players in the aetiology of cancer. A plethora of one-dimensional and two-dimensional NMR experiments (in solids, semi-solids and solution phases) are utilized to obtain metabolic profiles of biofluids, cell extracts and tissue biopsy samples, which can further be subjected to statistical analysis. Any alteration in the assigned metabolite peaks gives an indication of changes in metabolic pathways. These defined changes demonstrate the utility of NMR in the early diagnosis of cancer and provide further measures to combat malignancy and its progression. This review provides a snapshot of the trending NMR techniques and the statistical analysis involved in the metabolomics of diseases, with emphasis on advances in NMR methodology developed for cancer research. Copyright © 2018 John Wiley & Sons, Ltd.

  19. Ab Initio Theory of Nuclear Magnetic Resonance Shifts in Metals

    NASA Astrophysics Data System (ADS)

    D'Avezac, Mayeul; Marzari, Nicola; Mauri, Francesco

    2005-03-01

    A comprehensive approach for the first-principles determination of all-electron NMR shifts in metallic systems is presented. Our formulation is based on a combination of density-functional perturbation theory and all-electron wavefunction reconstruction, starting from periodic-boundary calculations in the pseudopotential approximation. The orbital contribution to the NMR shift (the chemical shift) is obtained by combining the gauge-including projector augmented-wave approach (GIPAW), originally developed for the case of insulatorsootnotetextC. J. Pickard, Francesco Mauri, Phys. Rev. B, 63, 245101(2001), with the extension of linear-response theory to the case of metallic systemsootnotetextS. de Gironcoli, Phys. Rev. B, 51, 6773(1995). The spin contribution (the Knight shift) is obtained as a response to a finite uniform magnetic field, and through reconstructing the hyperfine interaction between the electron-spin density and the nuclear spins with the projector augmented-wave method (PAWootnotetextC. G. Van de Walle, P. E. Blöchl, Phys. Rev. B, 47, 4244(1993)). Our method is validated with applications to the case of the homogeneous electron gas and of simple metals. (Work supported by MURI grant DAAD 19-03-1-0169 and MIT-France)

  20. NUCLEAR-MAGNETIC-RESONANCE STUDIES OF HYDROGEN BONDING (thesis)

    SciTech Connect

    Davis, J.C. Jr.

    1959-10-26

    The nuclear-magnetic-resonance spectra of hydrogen bonding systems in noninteracting solvents were studied at several concentrations at 20 to 100 deg C. Chemical shifts mic, acetic, and benzoic acids in benzene. The shifts characteristic of the monomer and dimer species were calculated. Shieldings of the monomer species were calculated to be of the same order as those of alcohol monomers. The dimer shieldings were found to be in the range of 300 to 400 cps below the benzene reference. The dimer shieldings increase with the strength of the hydrogen bond. Chemical shifts were also measured for methanol, etanol, isopropanol, and tertiarymore » butanol in carbon tetrschloride and for ethanol in benzene. The enthalpies of dimerization were estimated from the change in the limiting slopes of shift vs. concentration curves with temperature and found to be --9.3 plus or minus 2.5, --7.4 plus or minus 2.0, --6.5 plus or minus 1.5, --5.4 plus or minus 1.8, and--5.6 plu11.6 kcal per mole of dimer, respectively. At 22 deg C, the dimerization constant for ethanol in carbon tetrachloride is 11.0 for a cyclic dimer and twice this for a linear dimer. Probable higher polymers were estimated for the ethanol system, and the experimental data were fitted by adjusting polymer shieldings and equilibrium constants. (auth)« less

  1. Updated methodology for nuclear magnetic resonance characterization of shales

    USGS Publications Warehouse

    Washburn, Kathryn E.; Birdwell, Justin E.

    2013-01-01

    Unconventional petroleum resources, particularly in shales, are expected to play an increasingly important role in the world’s energy portfolio in the coming years. Nuclear magnetic resonance (NMR), particularly at low-field, provides important information in the evaluation of shale resources. Most of the low-field NMR analyses performed on shale samples rely heavily on standard T1 and T2 measurements. We present a new approach using solid echoes in the measurement of T1 and T1–T2 correlations that addresses some of the challenges encountered when making NMR measurements on shale samples compared to conventional reservoir rocks. Combining these techniques with standard T1 and T2 measurements provides a more complete assessment of the hydrogen-bearing constituents (e.g., bitumen, kerogen, clay-bound water) in shale samples. These methods are applied to immature and pyrolyzed oil shale samples to examine the solid and highly viscous organic phases present during the petroleum generation process. The solid echo measurements produce additional signal in the oil shale samples compared to the standard methodologies, indicating the presence of components undergoing homonuclear dipolar coupling. The results presented here include the first low-field NMR measurements performed on kerogen as well as detailed NMR analysis of highly viscous thermally generated bitumen present in pyrolyzed oil shale.

  2. Nuclear magnetic resonance proton imaging of bone pathology

    SciTech Connect

    Atlan, H.; Sigal, R.; Hadar, H.

    Thirty-two patients with diversified pathology were examined with a supraconductive NMR imager using spin echo with different TR and TE to obtain T1 and T2 weighted images. They included 20 tumors (12 primary, eight metastasis), six osteomyelitis, three fractures, two osteonecrosis, and one diffuse metabolic (Gaucher) disease. In all cases except for the stress fractures, the bone pathology was clearly visualized in spite of the normal lack of signal from the compact cortical bone. Nuclear magnetic resonance (NMR) imaging proved to be at least as sensitive as radionuclide scintigraphy but much more accurate than all other imaging procedures including computedmore » tomography (CT) and angiography to assess the extension of the lesions, especially in tumors extended to soft tissue. This is due both to easy acquisition of sagittal and coronal sections and to different patterns of pathologic modifications of T1 and T2 which are beginning to be defined. It is hoped that more experience in clinical use of these patterns will help to discriminate between tumor extension and soft-tissue edema. We conclude that while radionuclide scintigraphy will probably remain the most sensitive and easy to perform screening test for bone pathology, NMR imaging, among noninvasive diagnostic procedures, appears to be at least as specific as CT. In addition, where the extension of the lesions is concerned, NMR imaging is much more informative than CT. In pathology of the spine, the easy visualization of the spinal cord should decrease the need for myelography.« less

  3. Measuring molecular parity nonconservation using nuclear-magnetic-resonance spectroscopy

    SciTech Connect

    Eills, J.; Blanchard, J. W.; Bougas, L.

    Here, the weak interaction does not conserve parity and therefore induces energy shifts in chiral enantiomers that should in principle be detectable in molecular spectra. Unfortunately, the magnitude of the expected shifts are small and in spectra of a mixture of enantiomers, the energy shifts are not resolvable. We propose a nuclear-magnetic-resonance (NMR) experiment in which we titrate the chirality (enantiomeric excess) of a solvent and measure the diasteriomeric splitting in the spectra of a chiral solute in order to search for an anomalous offset due to parity nonconservation (PNC). We present a proof-of-principle experiment in which we search formore » PNC in the 13C resonances of small molecules, and use the 1H resonances, which are insensitive to PNC, as an internal reference. We set a constraint on molecular PNC in 13C chemical shifts at a level of 10 –5 ppm, and provide a discussion of important considerations in the search for molecular PNC using NMR spectroscopy.« less

  4. Partial homogeneity based high-resolution nuclear magnetic resonance spectra under inhomogeneous magnetic fields

    SciTech Connect

    Wei, Zhiliang; Lin, Liangjie; Lin, Yanqin, E-mail: linyq@xmu.edu.cn, E-mail: chenz@xmu.edu.cn

    2014-09-29

    In nuclear magnetic resonance (NMR) technique, it is of great necessity and importance to obtain high-resolution spectra, especially under inhomogeneous magnetic fields. In this study, a method based on partial homogeneity is proposed for retrieving high-resolution one-dimensional NMR spectra under inhomogeneous fields. Signals from series of small voxels, which characterize high resolution due to small sizes, are recorded simultaneously. Then, an inhomogeneity correction algorithm is developed based on pattern recognition to correct the influence brought by field inhomogeneity automatically, thus yielding high-resolution information. Experiments on chemical solutions and fish spawn were carried out to demonstrate the performance of the proposedmore » method. The proposed method serves as a single radiofrequency pulse high-resolution NMR spectroscopy under inhomogeneous fields and may provide an alternative of obtaining high-resolution spectra of in vivo living systems or chemical-reaction systems, where performances of conventional techniques are usually degenerated by field inhomogeneity.« less

  5. Novel detection schemes of nuclear magnetic resonance and magnetic resonance imaging: applications from analytical chemistry to molecular sensors.

    PubMed

    Harel, Elad; Schröder, Leif; Xu, Shoujun

    2008-01-01

    Nuclear magnetic resonance (NMR) is a well-established analytical technique in chemistry. The ability to precisely control the nuclear spin interactions that give rise to the NMR phenomenon has led to revolutionary advances in fields as diverse as protein structure determination and medical diagnosis. Here, we discuss methods for increasing the sensitivity of magnetic resonance experiments, moving away from the paradigm of traditional NMR by separating the encoding and detection steps of the experiment. This added flexibility allows for diverse applications ranging from lab-on-a-chip flow imaging and biological sensors to optical detection of magnetic resonance imaging at low magnetic fields. We aim to compare and discuss various approaches for a host of problems in material science, biology, and physics that differ from the high-field methods routinely used in analytical chemistry and medical imaging.

  6. Nuclear magnetic relaxation by the dipolar EMOR mechanism: Multi-spin systems

    NASA Astrophysics Data System (ADS)

    Chang, Zhiwei; Halle, Bertil

    2017-08-01

    In aqueous systems with immobilized macromolecules, including biological tissues, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. Starting from the stochastic Liouville equation, we have previously developed a rigorous EMOR relaxation theory for dipole-coupled two-spin and three-spin systems. Here, we extend the stochastic Liouville theory to four-spin systems and use these exact results as a guide for constructing an approximate multi-spin theory, valid for spin systems of arbitrary size. This so-called generalized stochastic Redfield equation (GSRE) theory includes the effects of longitudinal-transverse cross-mode relaxation, which gives rise to an inverted step in the relaxation dispersion profile, and coherent spin mode transfer among solid-like spins, which may be regarded as generalized spin diffusion. The GSRE theory is compared to an existing theory, based on the extended Solomon equations, which does not incorporate these phenomena. Relaxation dispersion profiles are computed from the GSRE theory for systems of up to 16 protons, taken from protein crystal structures. These profiles span the range from the motional narrowing limit, where the coherent mode transfer plays a major role, to the ultra-slow motion limit, where the zero-field rate is closely related to the strong-collision limit of the dipolar relaxation rate. Although a quantitative analysis of experimental data is beyond the scope of this work, it is clear from the magnitude of the predicted relaxation rate and the shape of the relaxation dispersion profile that the dipolar EMOR mechanism is the principal cause of water-1H low-field longitudinal relaxation in aqueous systems of immobilized macromolecules, including soft biological tissues. The relaxation theory developed here therefore provides a basis for molecular-level interpretation of endogenous soft

  7. Studies of Energy-Relevant Materials by Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Cui, Jinfang

    In this thesis, we have used nuclear magnetic resonance (NMR) as a local probe to microscopically study three different families of energy-relevant complex materials, namely the 122 Fe-based superconductors Ca(Fe1-xCox)2As2, GeTe-based thermoelectric tellurides GeTe and detonation nanodiamond. In Chapter 3 and Chapter 4, we investigated the Co substitution effects on static and dynamic magnetic properties of the single-crystalline Ca(Fe 1-xCox)2As2 (x = 0, 0.023, 0.028, 0.033, 0.059) via 75As NMR and resistivity measurements. Robustness of the Fe magnetic moments was evidenced by only slight decreases of Hint, although T N is strongly suppressed with Co substitution in antiferromagnetic (AFM) state. In the paramagnetic (PM) state, the temperature dependence of Knight shift K for all crystals shows similar T-dependence of magnetic susceptibility chi. The spin fluctuations with the q = 0 components are suppressed with Delta/k B. On the other hand, the growth of the stripe-type AFM fluctuations with q = (pi, 0) or (0, pi) upon cooling in the PM state for all samples is evidenced by the T-dependence of (1/ T1Tchi). A pseudogap-like phenomenon, i.e., suppression of the AFM spin fluctuations, was discovered with decreasing temperature below a x-independent characteristic temperature T* ( 100 K) in samples with x ≥ 0.028. In addition, clear evidence for the coexistence and competition of the stripe-type antiferromagnetic and ferromagnetic (FM) spin correlations was given by modified Korringa ratio analysis in Chapter 4. In Chapter 5, we have carried out 125Te NMR measurements to study the electronic properties of Ge50Te50, Ag 2Ge48Te50 and Sb2Ge48Te 50. NMR shift K and 1/T1T of Ge50Te50 are nearly temperature independent at T < 50 K and both increase slightly with increasing temperature at high temperatures. A two-band model, where one band overlaps the Fermi level and the other band is separated from the Fermi level by an energy gap, has been used to explain these

  8. Nuclear magnetic resonance data of C36H30Br2OSb2

    NASA Astrophysics Data System (ADS)

    Mikhova, B. M.

    This document is part of Part 6 `Organic Metalloid Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Börnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  9. Nuclear magnetic resonance data of C36H30Cl2OSb2

    NASA Astrophysics Data System (ADS)

    Mikhova, B. M.

    This document is part of Part 6 `Organic Metalloid Compounds' of Subvolume D 'Chemical Shifts and Coupling Constants for Carbon-13' of Landolt-Börnstein III/35 'Nuclear Magnetic Resonance Data', Group III 'Condensed Matter'.

  10. COMPREHENSIVE PROGRESS REPORT FOR FOURIER TRANSFORM NMR (NUCLEAR MAGNETIC RESONANCE) OF METALS OF ENVIRONMENTAL SIGNIFICANCE

    EPA Science Inventory

    Interactions of the metals cadmium and selenium with various biologically important substrates were studied by nuclear magnetic resonance (NMR) spectroscopy. Cadmium-113 NMR was used for a critical examination of three metalloproteins: concanavalin A, bovine superoxide dismutase ...

  11. Novel nuclear magnetic resonance techniques for studying biological molecules

    SciTech Connect

    Laws, David Douglas

    2000-06-01

    Over the fifty-five year history of Nuclear Magnetic Resonance (NMR), considerable progress has been made in the development of techniques for studying the structure, function, and dynamics of biological molecules. The majority of this research has involved the development of multi-dimensional NMR experiments for studying molecules in solution, although in recent years a number of groups have begun to explore NMR methods for studying biological systems in the solid-state. Despite this new effort, a need still exists for the development of techniques that improve sensitivity, maximize information, and take advantage of all the NMR interactions available in biological molecules. Inmore » this dissertation, a variety of novel NMR techniques for studying biomolecules are discussed. A method for determining backbone (Φ/Ψ) dihedral angles by comparing experimentally determined 13C a, chemical-shift anisotropies with theoretical calculations is presented, along with a brief description of the theory behind chemical-shift computation in proteins and peptides. The utility of the Spin-Polarization Induced Nuclear Overhauser Effect (SPINOE) to selectively enhance NMR signals in solution is examined in a variety of systems, as are methods for extracting structural information from cross-relaxation rates that can be measured in SPINOE experiments. Techniques for the production of supercritical and liquid laser-polarized xenon are discussed, as well as the prospects for using optically pumped xenon as a polarizing solvent. In addition, a detailed study of the structure of PrP 89-143 is presented. PrP 89-143 is a 54 residue fragment of the prion proteins which, upon mutation and aggregation, can induce prion diseases in transgenic mice. Whereas the structure of the wild-type PrP 89-143 is a generally unstructured mixture of α-helical and β-sheet conformers in the solid state, the aggregates formed from the PrP 89-143 mutants appear to be mostly β-sheet.« less

  12. A Multidisciplinary Approach to High Throughput Nuclear Magnetic Resonance Spectroscopy

    PubMed Central

    Pourmodheji, Hossein; Ghafar-Zadeh, Ebrahim; Magierowski, Sebastian

    2016-01-01

    Nuclear Magnetic Resonance (NMR) is a non-contact, powerful structure-elucidation technique for biochemical analysis. NMR spectroscopy is used extensively in a variety of life science applications including drug discovery. However, existing NMR technology is limited in that it cannot run a large number of experiments simultaneously in one unit. Recent advances in micro-fabrication technologies have attracted the attention of researchers to overcome these limitations and significantly accelerate the drug discovery process by developing the next generation of high-throughput NMR spectrometers using Complementary Metal Oxide Semiconductor (CMOS). In this paper, we examine this paradigm shift and explore new design strategies for the development of the next generation of high-throughput NMR spectrometers using CMOS technology. A CMOS NMR system consists of an array of high sensitivity micro-coils integrated with interfacing radio-frequency circuits on the same chip. Herein, we first discuss the key challenges and recent advances in the field of CMOS NMR technology, and then a new design strategy is put forward for the design and implementation of highly sensitive and high-throughput CMOS NMR spectrometers. We thereafter discuss the functionality and applicability of the proposed techniques by demonstrating the results. For microelectronic researchers starting to work in the field of CMOS NMR technology, this paper serves as a tutorial with comprehensive review of state-of-the-art technologies and their performance levels. Based on these levels, the CMOS NMR approach offers unique advantages for high resolution, time-sensitive and high-throughput bimolecular analysis required in a variety of life science applications including drug discovery. PMID:27294925

  13. Advances in Theory of Solid-State Nuclear Magnetic Resonance.

    PubMed

    Mananga, Eugene S; Moghaddasi, Jalil; Sana, Ajaz; Akinmoladun, Andrew; Sadoqi, Mostafa

    Recent advances in theory of solid state nuclear magnetic resonance (NMR) such as Floquet-Magnus expansion and Fer expansion, address alternative methods for solving a time-dependent linear differential equation which is a central problem in quantum physics in general and solid-state NMR in particular. The power and the salient features of these theoretical approaches that are helpful to describe the time evolution of the spin system at all times are presented. This review article presents a broad view of manipulations of spin systems in solid-state NMR, based on milestones theories including the average Hamiltonian theory and the Floquet theory, and the approaches currently developing such as the Floquet-Magnus expansion and the Fer expansion. All these approaches provide procedures to control and describe the spin dynamics in solid-state NMR. Applications of these theoretical methods to stroboscopic and synchronized manipulations, non-synchronized experiments, multiple incommensurated frequencies, magic-angle spinning samples, are illustrated. We also reviewed the propagators of these theories and discussed their convergences. Note that the FME is an extension of the popular Magnus Expansion and Average Hamiltonian Theory. It aims is to bridge the AHT to the Floquet Theorem but in a more concise and efficient formalism. Calculations can then be performed in a finite-dimensional Hilbert space instead of an infinite dimensional space within the so-called Floquet theory. We expected that the FME will provide means for more accurate and efficient spin dynamics simulation and for devising new RF pulse sequence.

  14. Unconventional Tight Reservoirs Characterization with Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Santiago, C. J. S.; Solatpour, R.; Kantzas, A.

    2017-12-01

    The increase in tight reservoir exploitation projects causes producing many papers each year on new, modern, and modified methods and techniques on estimating characteristics of these reservoirs. The most ambiguous of all basic reservoir property estimations deals with permeability. One of the logging methods that is advertised to predict permeability but is always met by skepticism is Nuclear Magnetic Resonance (NMR). The ability of NMR to differentiate between bound and movable fluids and providing porosity increased the capability of NMR as a permeability prediction technique. This leads to a multitude of publications and the motivation of a review paper on this subject by Babadagli et al. (2002). The first part of this presentation is dedicated to an extensive review of the existing correlation models for NMR based estimates of tight reservoir permeability to update this topic. On the second part, the collected literature information is used to analyze new experimental data. The data are collected from tight reservoirs from Canada, the Middle East, and China. A case study is created to apply NMR measurement in the prediction of reservoir characterization parameters such as porosity, permeability, cut-offs, irreducible saturations etc. Moreover, permeability correlations are utilized to predict permeability. NMR experiments were conducted on water saturated cores. NMR T2 relaxation times were measured. NMR porosity, the geometric mean relaxation time (T2gm), Irreducible Bulk Volume (BVI), and Movable Bulk Volume (BVM) were calculated. The correlation coefficients were computed based on multiple regression analysis. Results are cross plots of NMR permeability versus the independently measured Klinkenberg corrected permeability. More complicated equations are discussed. Error analysis of models is presented and compared. This presentation is beneficial in understanding existing tight reservoir permeability models. The results can be used as a guide for choosing

  15. The effect of static magnetic fields and tat peptides on cellular and nuclear uptake of magnetic nanoparticles.

    PubMed

    Smith, Carol-Anne M; de la Fuente, Jesus; Pelaz, Beatriz; Furlani, Edward P; Mullin, Margaret; Berry, Catherine C

    2010-05-01

    Magnetic nanoparticles are widely used in bioapplications such as imaging (MRI), targeted delivery (drugs/genes) and cell transfection (magnetofection). Historically, the impermeable nature of both the plasma and nuclear membranes hinder potential. Researchers combat this by developing techniques to enhance cellular and nuclear uptake. Two current popular methods are using external magnetic fields to remotely control particle direction or functionalising the nanoparticles with a cell penetrating peptide (e.g. tat); both of which facilitate cell entry. This paper compares the success of both methods in terms of nanoparticle uptake, analysing the type of magnetic forces the particles experience, and determines gross cell response in terms of morphology and structure and changes at the gene level via microarray analysis. Results indicated that both methods enhanced uptake via a caveolin dependent manner, with tat peptide being the more efficient and achieving nuclear uptake. On comparison to control cells, many groups of gene changes were observed in response to the particles. Importantly, the magnetic field also caused many change in gene expression, regardless of the nanoparticles, and appeared to cause F-actin alignment in the cells. Results suggest that static fields should be modelled and analysed prior to application in culture as cells clearly respond appropriately. Furthermore, the use of cell penetrating peptides may prove more beneficial in terms of enhancing uptake and maintaining cell homeostasis than a magnetic field. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

  16. Investigation of Condensed Media in Weak Fields by the Method of Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Davydov, V. V.; Myazin, N. S.; Dudkin, V. I.; Velichko, E. N.

    2018-05-01

    A compact design of a rapid-response nuclear magnetic spectrometer for investigation of condensed media in weak fields is reported. As a result of investigation of different condensed media, special features of recording a nuclear magnetic resonance (NMR) signal in a weak magnetic field from a small volume of the medium under study are established. For the first time the NMR absorption spectra of condensed media in a weak field are collected. Based on the results of experimental studies, the potential of using a compact NMR-spectrometer for condensed media monitoring in a rapid response mode is determined.

  17. MEMS-Based Force-Detected Nuclear Magnetic Resonance (FDNMR) Spectrometer

    NASA Technical Reports Server (NTRS)

    Lee, Choonsup; Butler, Mark C.; Elgammal, Ramez A.; George, Thomas; Hunt, Brian; Weitekamp, Daniel P.

    2006-01-01

    Nuclear Magnetic Resonance (NMR) spectroscopy allows assignment of molecular structure by acquiring the energy spectrum of nuclear spins in a molecule, and by interpreting the symmetry and positions of resonance lines in the spectrum. As such, NMR has become one of the most versatile and ubiquitous spectroscopic methods. Despite these tremendous successes, NMR experiments suffer from inherent low sensitivity due to the relatively low energy of photons in the radio frequency (rt) region of the electromagnetic spectrum. Here, we describe a high-resolution spectroscopy in samples with diameters in the micron range and below. We have reported design and fabrication of force-detected nuclear magnetic resonance (FDNMR).

  18. Nuclear Magnetic Resonance (NMR) Spectroscopic Characterization of Nanomaterials and Biopolymers

    NASA Astrophysics Data System (ADS)

    Guo, Chengchen

    Nanomaterials have attracted considerable attention in recent research due to their wide applications in various fields such as material science, physical science, electrical engineering, and biomedical engineering. Researchers have developed many methods for synthesizing different types of nanostructures and have further applied them in various applications. However, in many cases, a molecular level understanding of nanoparticles and their associated surface chemistry is lacking investigation. Understanding the surface chemistry of nanomaterials is of great significance for obtaining a better understanding of the properties and functions of the nanomaterials. Nuclear magnetic resonance (NMR) spectroscopy can provide a familiar means of looking at the molecular structure of molecules bound to surfaces of nanomaterials as well as a method to determine the size of nanoparticles in solution. Here, a combination of NMR spectroscopic techniques including one- and two-dimensional NMR spectroscopies was used to investigate the surface chemistry and physical properties of some common nanomaterials, including for example, thiol-protected gold nanostructures and biomolecule-capped silica nanoparticles. Silk is a natural protein fiber that features unique properties such as excellent mechanical properties, biocompatibility, and non-linear optical properties. These appealing physical properties originate from the silk structure, and therefore, the structural analysis of silk is of great importance for revealing the mystery of these impressive properties and developing novel silk-based biomaterials as well. Here, solid-state NMR spectroscopy was used to elucidate the secondary structure of silk proteins in N. clavipes spider dragline silk and B. mori silkworm silk. It is found that the Gly-Gly-X (X=Leu, Tyr, Gln) motif in spider dragline silk is not in a beta-sheet or alpha-helix structure and is very likely to be present in a disordered structure with evidence for 31-helix

  19. Force-detected nuclear magnetic resonance: recent advances and future challenges.

    PubMed

    Poggio, M; Degen, C L

    2010-08-27

    We review recent efforts to detect small numbers of nuclear spins using magnetic resonance force microscopy. Magnetic resonance force microscopy (MRFM) is a scanning probe technique that relies on the mechanical measurement of the weak magnetic force between a microscopic magnet and the magnetic moments in a sample. Spurred by the recent progress in fabricating ultrasensitive force detectors, MRFM has rapidly improved its capability over the last decade. Today it boasts a spin sensitivity that surpasses conventional, inductive nuclear magnetic resonance detectors by about eight orders of magnitude. In this review we touch on the origins of this technique and focus on its recent application to nanoscale nuclear spin ensembles, in particular on the imaging of nanoscale objects with a three-dimensional (3D) spatial resolution better than 10 nm. We consider the experimental advances driving this work and highlight the underlying physical principles and limitations of the method. Finally, we discuss the challenges that must be met in order to advance the technique towards single nuclear spin sensitivity-and perhaps-to 3D microscopy of molecules with atomic resolution.

  20. A compact, high temperature nuclear magnetic resonance probe for use in a narrow-bore superconducting magnet

    NASA Astrophysics Data System (ADS)

    Adler, Stuart B.; Michaels, James N.; Reimer, Jeffrey A.

    1990-11-01

    The design of a nuclear magnetic resonance (NMR) probe is reported, that can be used in narrow-bore superconducting solenoids for the observation of nuclear induction at high temperatures. The probe is compact, highly sensitive, and stable in continuous operation at temperatures up to 1050 C. The essential feature of the probe is a water-cooled NMR coil that contains the sample-furnace; this design maximizes sensitivity and circuit stability by maintaining the probe electronics at ambient temperature. The design is demonstrated by showing high temperature O-17 NMR spectra and relaxation measurements in solid barium bismuth oxide and yttria-stabilized zirconia.

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

    DOEpatents

    Fukushima, Eiichi; Roeder, Stephen B. W.; Assink, Roger A.; Gibson, Atholl A. V.

    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.

  2. Nuclear magnetic resonance detection and spectroscopy of single proteins using quantum logic

    NASA Astrophysics Data System (ADS)

    Lovchinsky, I.; Sushkov, A. O.; Urbach, E.; de Leon, N. P.; Choi, S.; De Greve, K.; Evans, R.; Gertner, R.; Bersin, E.; Müller, C.; McGuinness, L.; Jelezko, F.; Walsworth, R. L.; Park, H.; Lukin, M. D.

    2016-02-01

    Nuclear magnetic resonance spectroscopy is a powerful tool for the structural analysis of organic compounds and biomolecules but typically requires macroscopic sample quantities. We use a sensor, which consists of two quantum bits corresponding to an electronic spin and an ancillary nuclear spin, to demonstrate room temperature magnetic resonance detection and spectroscopy of multiple nuclear species within individual ubiquitin proteins attached to the diamond surface. Using quantum logic to improve readout fidelity and a surface-treatment technique to extend the spin coherence time of shallow nitrogen-vacancy centers, we demonstrate magnetic field sensitivity sufficient to detect individual proton spins within 1 second of integration. This gain in sensitivity enables high-confidence detection of individual proteins and allows us to observe spectral features that reveal information about their chemical composition.

  3. Nuclear magnetic resonance detection and spectroscopy of single proteins using quantum logic.

    PubMed

    Lovchinsky, I; Sushkov, A O; Urbach, E; de Leon, N P; Choi, S; De Greve, K; Evans, R; Gertner, R; Bersin, E; Müller, C; McGuinness, L; Jelezko, F; Walsworth, R L; Park, H; Lukin, M D

    2016-02-19

    Nuclear magnetic resonance spectroscopy is a powerful tool for the structural analysis of organic compounds and biomolecules but typically requires macroscopic sample quantities. We use a sensor, which consists of two quantum bits corresponding to an electronic spin and an ancillary nuclear spin, to demonstrate room temperature magnetic resonance detection and spectroscopy of multiple nuclear species within individual ubiquitin proteins attached to the diamond surface. Using quantum logic to improve readout fidelity and a surface-treatment technique to extend the spin coherence time of shallow nitrogen-vacancy centers, we demonstrate magnetic field sensitivity sufficient to detect individual proton spins within 1 second of integration. This gain in sensitivity enables high-confidence detection of individual proteins and allows us to observe spectral features that reveal information about their chemical composition. Copyright © 2016, American Association for the Advancement of Science.

  4. The design of photoelectric signal processing system for a nuclear magnetic resonance gyroscope based on FPGA

    NASA Astrophysics Data System (ADS)

    Zhang, Xian; Zhou, Binquan; Li, Hong; Zhao, Xinghua; Mu, Weiwei; Wu, Wenfeng

    2017-10-01

    Navigation technology is crucial to the national defense and military, which can realize the measurement of orientation, positioning, attitude and speed for moving object. Inertial navigation is not only autonomous, real-time, continuous, hidden, undisturbed but also no time-limited and environment-limited. The gyroscope is the core component of the inertial navigation system, whose precision and size are the bottleneck of the performance. However, nuclear magnetic resonance gyroscope is characteristic of the advantage of high precision and small size. Nuclear magnetic resonance gyroscope can meet the urgent needs of high-tech weapons and equipment development of new generation. This paper mainly designs a set of photoelectric signal processing system for nuclear magnetic resonance gyroscope based on FPGA, which process and control the information of detecting laser .The photoelectric signal with high frequency carrier is demodulated by in-phase and quadrature demodulation method. Finally, the processing system of photoelectric signal can compensate the residual magnetism of the shielding barrel and provide the information of nuclear magnetic resonance gyroscope angular velocity.

  5. The effects of nuclear magnetic resonance on patients with cardiac pacemakers

    SciTech Connect

    Pavlicek, W.; Geisinger, M.; Castle, L.

    1983-04-01

    The effect of nuclear magnetic resonance (NMR) imaging on six representative cardiac pacemakers was studied. The results indicate that the threshold for initiating the asynchronous mode of a pacemaker is 17 gauss. Radiofrequency levels are present in an NMR unit and may confuse or possibly inhibit demand pacemakers, although sensing circuitry is normally provided with electromagnetic interference discrimination. Time-varying magnetic fields can generate pulse amplitudes and frequencies to mimic cardiac activity. A serious limitation in the possibility of imaging a patient with a pacemaker would be the alteration of normal pulsing parameters due to time-varying magnetic fields.

  6. Effect of 1. 5 tesla nuclear magnetic resonance imaging scanner on implanted permanent pacemakers

    SciTech Connect

    Hayes, D.L.; Holmes, D.R. Jr.; Gray, J.E.

    1987-10-01

    Patients with a permanent pacemaker are currently restricted from diagnostic nuclear magnetic resonance (NMR) imaging because of potential adverse effects on the pacemaker by the magnet. Previous work has shown that NMR imaging will result in asynchronous pacing of the pulse generator within a given distance of the magnet. The radiofrequency signal generated by the system may also result in rapid cardiac pacing, which may have deleterious effects. This study utilized a 1.5 tesla unit in an in vivo laboratory animal to evaluate the unit's effects on eight different pulse generators from two manufacturers. All pacemakers functioned in an asynchronousmore » mode when placed within a certain distance of the magnet. In addition, transient reed switch inhibition was observed. Seven of the eight pulse generators paced rapidly when exposed to the radiofrequency signal and there was a dramatic decrease in arterial blood pressure. Whether effective rapid cardiac pacing would occur could not be predicted before exposure to the magnetic resonance unit. Nuclear magnetic resonance imaging with high magnetic fields in patients with a pacemaker should continue to be avoided until the mechanism of the rapid cardiac pacing can be further delineated and either predicted or prevented.« less

  7. Nuclear conversion theory: molecular hydrogen in non-magnetic insulators

    PubMed Central

    Ghiglieno, Filippo

    2016-01-01

    The hydrogen conversion patterns on non-magnetic solids sensitively depend upon the degree of singlet/triplet mixing in the intermediates of the catalytic reaction. Three main ‘symmetry-breaking’ interactions are brought together. In a typical channel, the electron spin–orbit (SO) couplings introduce some magnetic excitations in the non-magnetic solid ground state. The electron spin is exchanged with a molecular one by the electric molecule–solid electron repulsion, mixing the bonding and antibonding states and affecting the molecule rotation. Finally, the magnetic hyperfine contact transfers the electron spin angular momentum to the nuclei. Two families of channels are considered and a simple criterion based on the SO coupling strength is proposed to select the most efficient one. The denoted ‘electronic’ conversion path involves an emission of excitons that propagate and disintegrate in the bulk. In the other denoted ‘nuclear’, the excited electron states are transients of a loop, and the electron system returns to its fundamental ground state. The described model enlarges previous studies by extending the electron basis to charge-transfer states and ‘continui’ of band states, and focuses on the broadening of the antibonding molecular excited state by the solid conduction band that provides efficient tunnelling paths for the hydrogen conversion. After working out the general conversion algebra, the conversion rates of hydrogen on insulating and semiconductor solids are related to a few molecule–solid parameters (gap width, ionization and affinity potentials) and compared with experimental measures. PMID:27703681

  8. A Noninvasive Method to Study Regulation of Extracellular Fluid Volume in Rats Using Nuclear Magnetic Resonance

    EPA Science Inventory

    Time-domain nuclear magnetic resonance (TD-NMR)-based measurement of body composition of rodents is an effective method to quickly and repeatedly measure proportions of fat, lean, and fluid without anesthesia. TD-NMR provides a measure of free water in a living animal, termed % f...

  9. Time domain-nuclear magnetic resonance study of chars from southern hardwoods

    Treesearch

    Thomas Elder; Nicole Labbe; David Harper; Timothy Rials

    2006-01-01

    Chars from the thermal degradation of silver maple (Acer saccharinum), red maple (Acer rubrum), sugar maple (Acer saccharum), and white oak (Quercus spp.), performed at temperatures from 250 to 350 oC, were examined using time domain-nuclear magnetic resonance...

  10. A facile synthesis and carbon-13 nuclear magnetic resonance spectral properties of 7-ketocholesteryl benzoate.

    PubMed

    Parish, E J; Wei, T Y; Livant, P

    1987-10-01

    This paper presents a modified method of the selective allylic oxidation of cholesteryl benzoate. Pyridinium chlorochromate, in refluxing benzene, has been found to be an effective and convenient reagent for the efficient oxidation of cholesteryl benzoate to 7-ketocholesteryl benzoate in high yield. Also included herein are the carbon-13 nuclear magnetic resonance spectral properties of 7-ketocholesteryl benzoate and cholesteryl benzoate.

  11. Sealed magic angle spinning nuclear magnetic resonance probe and process for spectroscopy of hazardous samples

    DOEpatents

    Cho, Herman M.; Washton, Nancy M.; Mueller, Karl T.; Sears, Jr., Jesse A.; Townsend, Mark R.; Ewing, James R.

    2016-06-14

    A magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) probe is described that includes double containment enclosures configured to seal and contain hazardous samples for analysis. The probe is of a modular design that ensures containment of hazardous samples during sample analysis while preserving spin speeds for superior NMR performance and convenience of operation.

  12. MEMS-based force-detected nuclear magnetic resonance spectrometer for in situ planetary exploration

    NASA Technical Reports Server (NTRS)

    George, T.; Leskowitz, G.; Madsen, L.; Weitekamp, D.; Tang, W.

    2000-01-01

    Nuclear Magnetic resonance (NMR) is a well-known spectroscopic technique used by chemists and is especially powerful in detecting the presence of water and distinguishing between arbitrary physisorbed and chemisorbed states. This ability is of particular importance in the search for extra-terrestrial life on planets such as Mars.

  13. An Accessible Two-Dimensional Solution Nuclear Magnetic Resonance Experiment on Human Ubiquitin

    ERIC Educational Resources Information Center

    Rovnyak, David; Thompson, Laura E.

    2005-01-01

    Solution-state nuclear magnetic resonance (NMR) is an invaluable tool in structural and molecular biology research, but may be underutilized in undergraduate laboratories because instrumentation for performing structural studies of macromolecules in aqueous solutions is not yet widely available for use in undergraduate laboratories. We have…

  14. Quantitative nuclear magnetic resonance to measure body composition in infants and children

    USDA-ARS?s Scientific Manuscript database

    Quantitative Nuclear Magnetic Resonance (QMR) is being used in human adults to obtain measures of total body fat (FM) with high precision. The current study assessed a device specially designed to accommodate infants and children between 3 and 50 kg (EchoMRI-AH™). Body composition of 113 infants and...

  15. Quantitative Analysis of Nail Polish Remover Using Nuclear Magnetic Resonance Spectroscopy Revisited

    ERIC Educational Resources Information Center

    Hoffmann, Markus M.; Caccamis, Joshua T.; Heitz, Mark P.; Schlecht, Kenneth D.

    2008-01-01

    Substantial modifications are presented for a previously described experiment using nuclear magnetic resonance (NMR) spectroscopy to quantitatively determine analytes in commercial nail polish remover. The revised experiment is intended for a second- or third-year laboratory course in analytical chemistry and can be conducted for larger laboratory…

  16. Analyses of cocondensation of melamine and urea through formaldehyde with carbon 13 nuclear magnetic resonance spectroscopy

    Treesearch

    Tomita Bunchiro; Chung-Yun Hse

    1995-01-01

    The 13C-NMR (carbon 13 nuclear magnetic resonance) spectra of urea-formaldehyde (UF) resins, melamine-formaldehyde (MF) resins, and melamine-urea-formaldehyde (MUF) cocondensed resins synthesized under various conditions were taken with a frequency of 75 MHz. The main purpose was to investigate whether or not the occurrences of cocondensation...

  17. Analysis of cocondensation of melamine and urea through formaldehyde with carbon 13 nuclear magnetic resonance spectroscopy

    Treesearch

    Bunichiro Tomita; Chung-Yun Hse

    1995-01-01

    The 13C-NMR (carbon 13 nuclear magnetic resonance) spectra of urea-formaldehyde (UF) resins, melamine-formaldehyde (MF) resins, and melamine-urea-formaldehyde (MUF) cocondensed resins synthesized under various conditions were taken with a frequency of 75 MHz. The main purpose was to investigate whether or not the occurrences of cocondensation...

  18. Interaction between adrenaline and dibenzo-18-crown-6: Electrochemical, nuclear magnetic resonance, and theoretical study

    NASA Astrophysics Data System (ADS)

    Yu, Zhang-Yu; Liu, Tao; Wang, Xue-Liang

    2014-12-01

    The interaction between adrenaline (Ad) and dibenzo-18-crown-6 (DB18C6) was studied by cyclic voltammetry, nuclear magnetic resonance spectroscopy, and the theoretical calculations, respectively. The results show that DB18C6 will affect the electron transfer properties of Ad. DB18C6 can form stable supramolecular complexes with Ad through ion-dipole and hydrogen bond interactions.

  19. The Complexation of the Na(super +) by 18-Crown-6 Studied via Nuclear Magnetic Resonance

    ERIC Educational Resources Information Center

    Peters, Steven J.; Stevenson, Cheryl D.

    2004-01-01

    A student friendly experiment that teaches several important concepts of modern nuclear magnetic resonance (NMR), like multinuclear capabilities, the NMR time scale, and time-averaged signals, is described along with some important concepts of thermo chemical equilibria. The mentioned experiment involves safe and inexpensive compounds, such as…

  20. Role of polarizer-tilting-angle in zero-field spin-transfer nano-oscillators with perpendicular anisotropy

    SciTech Connect

    Gonzalez-Fuentes, C.; Gallardo, R. A., E-mail: rodolfo.gallardo@usm.cl; Landeros, P.

    2015-10-05

    An analytical model for studying the stability of a single domain ferromagnetic layer under the influence of a spin-polarized current is presented. The theory is applied to bias-field-free nano-oscillators with perpendicular anisotropy, which allows to obtain a polarizer-angle vs. current phase diagram that describes the stability of magnetic states. Explicit formulae for the critical current densities unveil the influence of the relative orientation between free and polarizer layers, allowing the emergence of precessional steady-states, and also the possibility to reduce the magnitude of the threshold current density to produce microwave oscillations. It is shown that oscillating steady-states arise in amore » broad angular region, and the dependence of their boundaries is fully specified by the model. The reliability of the analytical results has been corroborated by comparison to numerical calculations. Such structures are currently under intense research because of remarkable properties offering new prospects for microwave applications in communication technologies.« less

  1. Double-spiral magnetic structure of the Fe/Cr multilayer revealed by nuclear resonance reflectivity

    NASA Astrophysics Data System (ADS)

    Andreeva, M. A.; Baulin, R. A.; Chumakov, A. I.; Rüffer, R.; Smirnov, G. V.; Babanov, Y. A.; Devyaterikov, D. I.; Milyaev, M. A.; Ponomarev, D. A.; Romashev, L. N.; Ustinov, V. V.

    2018-01-01

    We have studied the magnetization depth profiles in a [57Fe (dFe) /Cr (dCr) ]30 multilayer with ultrathin Fe layers and nominal thickness of the chromium spacers dCr≈2.0 nm using nuclear resonance scattering of synchrotron radiation. The presence of a broad pure-magnetic half-order (1/2) Bragg reflection has been detected at zero external field. The joint fit of the reflectivity curves and Mössbauer spectra of reflectivity measured near the critical angle and at the "magnetic" peak reveals that the magnetic structure of the multilayer is formed by two spirals, one in the odd and another one in the even iron layers, with the opposite signs of rotation. The double-spiral structure starts from the surface with the almost-antiferromagnetic alignment of the adjacent Fe layers. The rotation of the two spirals leads to nearly ferromagnetic alignment of the two magnetic subsystems at some depth, where the sudden turn of the magnetic vectors by ˜180∘ (spin flop) appears, and both spirals start to rotate in opposite directions. The observation of this unusual double-spiral magnetic structure suggests that the unique properties of giant magnetoresistance devices can be further tailored using ultrathin magnetic layers.

  2. Matrix decompositions of two-dimensional nuclear magnetic resonance spectra.

    PubMed

    Havel, T F; Najfeld, I; Yang, J X

    1994-08-16

    Two-dimensional NMR spectra are rectangular arrays of real numbers, which are commonly regarded as digitized images to be analyzed visually. If one treats them instead as mathematical matrices, linear algebra techniques can also be used to extract valuable information from them. This matrix approach is greatly facilitated by means of a physically significant decomposition of these spectra into a product of matrices--namely, S = PAPT. Here, P denotes a matrix whose columns contain the digitized contours of each individual peak or multiple in the one-dimensional spectrum, PT is its transpose, and A is an interaction matrix specific to the experiment in question. The practical applications of this decomposition are considered in detail for two important types of two-dimensional NMR spectra, double quantum-filtered correlated spectroscopy and nuclear Overhauser effect spectroscopy, both in the weak-coupling approximation. The elements of A are the signed intensities of the cross-peaks in a double quantum-filtered correlated spectrum, or the integrated cross-peak intensities in the case of a nuclear Overhauser effect spectrum. This decomposition not only permits these spectra to be efficiently simulated but also permits the corresponding inverse problems to be given an elegant mathematical formulation to which standard numerical methods are applicable. Finally, the extension of this decomposition to the case of strong coupling is given.

  3. Matrix decompositions of two-dimensional nuclear magnetic resonance spectra.

    PubMed Central

    Havel, T F; Najfeld, I; Yang, J X

    1994-01-01

    Two-dimensional NMR spectra are rectangular arrays of real numbers, which are commonly regarded as digitized images to be analyzed visually. If one treats them instead as mathematical matrices, linear algebra techniques can also be used to extract valuable information from them. This matrix approach is greatly facilitated by means of a physically significant decomposition of these spectra into a product of matrices--namely, S = PAPT. Here, P denotes a matrix whose columns contain the digitized contours of each individual peak or multiple in the one-dimensional spectrum, PT is its transpose, and A is an interaction matrix specific to the experiment in question. The practical applications of this decomposition are considered in detail for two important types of two-dimensional NMR spectra, double quantum-filtered correlated spectroscopy and nuclear Overhauser effect spectroscopy, both in the weak-coupling approximation. The elements of A are the signed intensities of the cross-peaks in a double quantum-filtered correlated spectrum, or the integrated cross-peak intensities in the case of a nuclear Overhauser effect spectrum. This decomposition not only permits these spectra to be efficiently simulated but also permits the corresponding inverse problems to be given an elegant mathematical formulation to which standard numerical methods are applicable. Finally, the extension of this decomposition to the case of strong coupling is given. PMID:8058742

  4. High-resolution nuclear magnetic resonance measurements in inhomogeneous magnetic fields: A fast two-dimensional J-resolved experiment

    SciTech Connect

    Huang, Yuqing; Cai, Shuhui; Yang, Yu

    2016-03-14

    High spectral resolution in nuclear magnetic resonance (NMR) is a prerequisite for achieving accurate information relevant to molecular structures and composition assignments. The continuous development of superconducting magnets guarantees strong and homogeneous static magnetic fields for satisfactory spectral resolution. However, there exist circumstances, such as measurements on biological tissues and heterogeneous chemical samples, where the field homogeneity is degraded and spectral line broadening seems inevitable. Here we propose an NMR method, named intermolecular zero-quantum coherence J-resolved spectroscopy (iZQC-JRES), to face the challenge of field inhomogeneity and obtain desired high-resolution two-dimensional J-resolved spectra with fast acquisition. Theoretical analyses for this methodmore » are given according to the intermolecular multiple-quantum coherence treatment. Experiments on (a) a simple chemical solution and (b) an aqueous solution of mixed metabolites under externally deshimmed fields, and on (c) a table grape sample with intrinsic field inhomogeneity from magnetic susceptibility variations demonstrate the feasibility and applicability of the iZQC-JRES method. The application of this method to inhomogeneous chemical and biological samples, maybe in vivo samples, appears promising.« less

  5. Nematicity and magnetism in LaFeAsO single crystals probed by 75As nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Ok, J. M.; Baek, S.-H.; Efremov, D. V.; Kappenberger, R.; Aswartham, S.; Kim, J. S.; van den Brink, Jeroen; Büchner, B.

    2018-05-01

    We report a 75As nuclear magnetic resonance study in LaFeAsO single crystals, which undergoes nematic and antiferromagnetic transitions at Tnem˜156 K and TN˜138 K, respectively. Below Tnem, the 75As spectrum splits sharply into two for an external magnetic field parallel to the orthorhombic a or b axis in the FeAs planes. Our analysis of the data demonstrates that the NMR line splitting arises from an electronically driven rotational symmetry breaking. The 75As spin-lattice relaxation rate as a function of temperature shows that spin fluctuations are strongly enhanced just below Tnem. These NMR findings indicate that nematic order promotes spin fluctuations in magnetically ordered LaFeAsO, as observed in nonmagnetic and superconducting FeSe. We conclude that the origin of nematicity is identical in both FeSe and LaFeAsO regardless of whether or not a long-range magnetic order develops in the nematic state.

  6. Pressure-resisting cell for high-pressure, high-resolution nuclear magnetic resonance measurements at very high magnetic fields

    NASA Astrophysics Data System (ADS)

    Yamada, H.; Nishikawa, K.; Honda, M.; Shimura, T.; Akasaka, K.; Tabayashi, K.

    2001-02-01

    A pressure-resisting cell system has been developed for high-pressure high-resolution nuclear magnetic resonance (NMR) measurements up to a maximum pressure of 600 MPa. This cell system is capable of performing high-pressure experiments with any standard spectrometer, including modern high field NMR machines. A full description of the high-pressure NMR assembly mounted on a 750 MHz spectrometer is presented along with a detailed explanation of the procedure for preparing the pressure-resisting quartz and glass cells.

  7. Magnetic separation - Advanced nanotechnology for future nuclear fuel recycle

    SciTech Connect

    Kaur, M.; Zhang, H.; Qiang, Y.

    2013-07-01

    The unique properties of magnetic nanoparticles (MNPs), such as their extremely small size and high surface area to volume ratio, provide better kinetics for the adsorption of metal ions from aqueous solutions. In this work, we demonstrated the separation of minor actinides using complex conjugates of MNPs with diethylenetriamine-pentaacetic acid (DTPA) chelator. The sorption results show the strong affinity of DTPA towards Am (III) and Pu (IV) by extracting 97% and 80% of actinides, respectively. It is shown that the extraction process is highly dependent on the pH of the solution. If these long-term heat generating actinides can be efficientlymore » removed from the used fuel raffinates, the volume of material that can be placed in a given amount of repository space can be significantly increased. (authors)« less

  8. A nuclear magnetic resonance study of (TMTSF) 2PF 6

    NASA Astrophysics Data System (ADS)

    McBrierty, V. J.; Douglass, D. C.; Wudl, F.

    1982-09-01

    Inverse linewidths and spin-lattice relaxation times of fluorine and proton magnetic resonance spectra are used to examine molecular motion in the organic superconductor (TMTSF) 2PF 6. The results clearly show that rotation of the PF 6- anion is the principal agent for the observed relaxation of fluorine contrary to some suggestions in the current literature. This interpretation is based upon qualitative comparison with relaxation in plastic crystals, where molecular rotation is well characterized, and upon the quantitative agreement between the calculated and observed linewidth change near 90K and the maximum spin-lattice relaxation rate at 140K. There is also motional evidence, supported by X-ray structure measurements, that a phase transition occurs in the vicinity of 160K.

  9. Ultra-low field nuclear magnetic resonance and magnetic resonance imaging to discriminate and identify materials

    DOEpatents

    Kraus, Robert H.; Matlashov, Andrei N.; Espy, Michelle A.; Volegov, Petr L.

    2010-03-30

    An ultra-low magnetic field NMR system can non-invasively examine containers. Database matching techniques can then identify hazardous materials within the containers. Ultra-low field NMR systems are ideal for this purpose because they do not require large powerful magnets and because they can examine materials enclosed in conductive shells such as lead shells. The NMR examination technique can be combined with ultra-low field NMR imaging, where an NMR image is obtained and analyzed to identify target volumes. Spatial sensitivity encoding can also be used to identify target volumes. After the target volumes are identified the NMR measurement technique can be used to identify their contents.

  10. Measurement of left ventricular mass in vivo using gated nuclear magnetic resonance imaging.

    PubMed

    Florentine, M S; Grosskreutz, C L; Chang, W; Hartnett, J A; Dunn, V D; Ehrhardt, J C; Fleagle, S R; Collins, S M; Marcus, M L; Skorton, D J

    1986-07-01

    Alterations of left ventricular mass occur in a variety of congenital and acquired heart diseases. In vivo determination of left ventricular mass, using several different techniques, has been previously reported. Problems inherent in some previous methods include the use of ionizing radiation, complicated geometric assumptions and invasive techniques. We tested the ability of gated nuclear magnetic resonance imaging to determine in vivo left ventricular mass in animals. By studying both dogs (n = 9) and cats (n = 2) of various sizes, a broad range of left ventricular mass (7 to 133 g) was examined. With a 0.5 tesla superconducting nuclear magnetic resonance imaging system the left ventricle was imaged in the transaxial plane and multiple adjacent 10 mm thick slices were obtained. Endocardial and epicardial edges were manually traced in each computer-displayed image. The wall area of each image was determined by computer and the areas were summed and multiplied by the slice thickness and the specific gravity of muscle, providing calculated left ventricular mass. Calculated left ventricular mass was compared with actual postmortem left ventricular mass using linear regression analysis. An excellent relation between calculated and actual mass was found (r = 0.95; SEE = 13.1 g; regression equation: magnetic resonance mass = 0.95 X actual mass + 14.8 g). Intraobserver and interobserver reproducibility were also excellent (r = 0.99). Thus, gated nuclear magnetic resonance imaging can accurately determine in vivo left ventricular mass in anesthetized animals.

  11. Surface diffusion of CO on silica-supported Ru particles: 13C nuclear magnetic resonance studies

    NASA Astrophysics Data System (ADS)

    Duncan, T. M.; Thayer, A. M.; Root, T. W.

    1990-02-01

    Portions of CO adsorbed on Ru particles, selected by the orientation of the C-O bond relative to an external magnetic field, are labeled by inversion of the 13C nuclear magnetic dipole. Changes in the orientation of the CO bond of these labeled molecules are then observed with 13C NMR spectroscopy. The temperature dependence and rate of reorientation are consistent with surface diffusion on Ru particles with small numbers of flat faces. The insensitivity to CO pressure in the range 0.5-100 Torr discounts stimulated desorption by gas-phase CO.

  12. 29Si nuclear magnetic resonance study of URu 2Si 2 under pressure

    DOE PAGES

    Shirer, K. R.; Dioguardi, A. P.; Bush, B. T.; ...

    2015-12-01

    Here, we report 29Si nuclear magnetic resonance measurements of single crystals and aligned powders of URu 2Si 2 under pressure in the hidden order and paramagnetic phases. We find evidence for a reduction of the Knight shift with applied pressure, consistent with previous measurements of the static magnetic susceptibility. Previous measurements of the spin lattice relaxation time revealed a partial suppression of the density of states below 30 K. Here, we find that the temperature at which this suppression occurs is enhanced with applied pressure.

  13. Magnetic equivalence of terminal nuclei in the azide anion broken by nuclear spin relaxation

    NASA Astrophysics Data System (ADS)

    Bernatowicz, P.; Szymański, S.

    NMR spectra of water solution of sodium azide selectively 15N labelled in the central position were studied using an iterative least-squares method. In agreement with predictions based on Bloch-Wangsness-Redfield nuclear spin relaxation theory, it is demonstrated that quadrupolar relaxation of the magnetically equivalent terminal 14N (spin-1) nuclei in the azide anion renders the J coupling between these nuclei an observable quantity. In isotropic fluids, this seems to be the first experimental evidence of relaxation-broken magnetic equivalence symmetry.

  14. Nuclear Magnetic Resonance Imaging in Endodontics: A Review.

    PubMed

    Di Nardo, Dario; Gambarini, Gianluca; Capuani, Silvia; Testarelli, Luca

    2018-04-01

    This review analyzes the increasing role of magnetic resonance imaging (MRI) in dentistry and its relevance in endodontics. Limits and new strategies to develop MRI protocols for endodontic purposes are reported and discussed. Eligible studies were identified by searching the PubMed databases. Only original articles on dental structures, anatomy, and endodontics investigated by in vitro and in vivo MRI were included in this review. Original articles on MRI in dentistry not concerning anatomy and endodontics were excluded. All the consulted studies showed well-defined images of pathological conditions such as caries and microcracks. The enhanced contrast of pulp provided a high-quality reproduction of the tooth shape and root canal in vitro and in vivo. Assessment of periapical lesions is possible even without the use of contrast medium. MRI is a nonionizing technique characterized by high tissue contrast and high image resolution of soft tissues; it could be considered a valid and safe diagnostic investigation in endodontics because of its potential to identify pulp tissues, define root canal shape, and locate periapical lesions. Copyright © 2018 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

  15. Quantitative nuclear magnetic resonance imaging: characterisation of experimental cerebral oedema.

    PubMed Central

    Barnes, D; McDonald, W I; Johnson, G; Tofts, P S; Landon, D N

    1987-01-01

    Magnetic resonance imaging (MRI) has been used quantitatively to define the characteristics of two different models of experimental cerebral oedema in cats: vasogenic oedema produced by cortical freezing and cytotoxic oedema induced by triethyl tin. The MRI results have been correlated with the ultrastructural changes. The images accurately delineated the anatomical extent of the oedema in the two lesions, but did not otherwise discriminate between them. The patterns of measured increase in T1' and T2' were, however, characteristic for each type of oedema, and reflected the protein content. The magnetisation decay characteristics of both normal and oedematous white matter were monoexponential for T1 but biexponential for T2 decay. The relative sizes of the two component exponentials of the latter corresponded with the physical sizes of the major tissue water compartments. Quantitative MRI data can provide reliable information about the physico-chemical environment of tissue water in normal and oedematous cerebral tissue, and are useful for distinguishing between acute and chronic lesions in multiple sclerosis. Images PMID:3572428

  16. Nuclear magnetic resonance in low-symmetry superconductors

    NASA Astrophysics Data System (ADS)

    Cavanagh, D. C.; Powell, B. J.

    2018-01-01

    We consider the nuclear spin-lattice relaxation rate 1 /T1 in superconductors with accidental nodes, i.e., zeros of the order parameter that are not enforced by its symmetries. Such nodes in the superconducting gap are not constrained by symmetry to a particular position on the Fermi surface. We show, analytically and numerically, that a Hebel-Slichter-like peak occurs even in the absence of an isotropic component of the superconducting gap. For a gap with symmetry-required nodes the Fermi velocity at the node must point along the node. For accidental nodes this is not, in general, the case. This leads to additional terms in spectral function and hence the density of states. These terms lead to a logarithmic divergence in 1 /T1T at T →Tc- in models neglecting disorder and interactions [except for those leading to superconductivity; here T is temperature, Tc-=limδ→0(Tc-δ ) , and Tc is the critical temperature]. This contrasts with the usual Hebel-Slichter peak which arises from the coherence factors due to the isotropic component of the gap and leads to a divergence in 1 /T1T somewhat below Tc. The divergence in superconductors with accidental nodes is controlled by either disorder or additional electron-electron interactions. However, for reasonable parameters, neither of these effects removes the peak altogether. This provides a simple experimental method to distinguish between symmetry-required and accidental nodes.

  17. LETTER TO THE EDITOR: On the relations between the zero-field splitting parameters in the extended Stevens operator notation and the conventional ones used in EMR for orthorhombic and lower symmetry

    NASA Astrophysics Data System (ADS)

    Rudowicz, C.

    2000-06-01

    Electron magnetic resonance (EMR) studies of paramagnetic species with the spin S ≥ 1 at orthorhombic symmetry sites require an axial zero-field splitting (ZFS) parameter and a rhombic one of the second order (k = 2), whereas at triclinic sites all five ZFS (k = 2) parameters are expressed in the crystallographic axis system. For the spin S ≥ 2 also the higher-order ZFS terms must be considered. In the principal axis system, instead of the five ZFS (k = 2) parameters, the two principal ZFS values can be used, as for orthorhombic symmetry; however, then the orientation of the principal axes with respect to the crystallographic axis system must be provided. Recently three serious cases of incorrect relations between the extended Stevens ZFS parameters and the conventional ones have been identified in the literature. The first case concerns a controversy concerning the second-order rhombic ZFS parameters and was found to have lead to misinterpretation, in a review article, of several values of either E or b22 published earlier. The second case concerns the set of five relations between the extended Stevens ZFS parameters bkq and the conventional ones Dij for triclinic symmetry, four of which turn out to be incorrect. The third case concerns the omission of the scaling factors fk for the extended Stevens ZFS parameters bkq. In all cases the incorrect relations in question have been published in spite of the earlier existence of the correct relations in the literature. The incorrect relations are likely to lead to further misinterpretation of the published values of the ZFS parameters for orthorhombic and lower symmetry. The purpose of this paper is to make the spectroscopists working in the area of EMR (including EPR and ESR) and related spectroscopies aware of the problem and to reduce proliferation of the incorrect relations.

  18. Key metabolites in tissue extracts of Elliptio complanata identified using 1H nuclear magnetic resonance spectroscopy

    PubMed Central

    Hurley-Sanders, Jennifer L.; Levine, Jay F.; Nelson, Stacy A. C.; Law, J. M.; Showers, William J.; Stoskopf, Michael K.

    2015-01-01

    We used 1H nuclear magnetic resonance spectroscopy to describe key metabolites of the polar metabolome of the freshwater mussel, Elliptio complanata. Principal components analysis documented variability across tissue types and river of origin in mussels collected from two rivers in North Carolina (USA). Muscle, digestive gland, mantle and gill tissues yielded identifiable but overlapping metabolic profiles. Variation in digestive gland metabolic profiles between the two mussel collection sites was characterized by differences in mono- and disaccharides. Variation in mantle tissue metabolomes appeared to be associated with sex. Nuclear magnetic resonance spectroscopy is a sensitive means to detect metabolites in the tissues of E. complanata and holds promise as a tool for the investigation of freshwater mussel health and physiology. PMID:27293708

  19. Analysis of antimycin A by reversed-phase liquid chromatography/nuclear magnetic-resonance spectrometry

    USGS Publications Warehouse

    Ha, Steven T.K.; Wilkins, Charles L.; Abidi, Sharon L.

    1989-01-01

    A mixture of closely related streptomyces fermentation products, antimycin A, Is separated, and the components are identified by using reversed-phase high-performance liquid chromatography with directly linked 400-MHz proton nuclear magnetic resonance detection. Analyses of mixtures of three amino acids, alanine, glycine, and valine, are used to determine optimal measurement conditions. Sensitivity increases of as much as a factor of 3 are achieved, at the expense of some loss in chromatographic resolution, by use of an 80-μL NMR cell, Instead of a smaller 14-μL cell. Analysis of the antimycin A mixture, using the optimal analytical high performance liquid chromatography/nuclear magnetic resonance conditions, reveals it to consist of at least 10 closely related components.

  20. High Performance Nuclear Magnetic Resonance Imaging Using Magnetic Resonance Force Microscopy

    DTIC Science & Technology

    2013-12-12

    Micron- Size Ferromagnet . Physical Review Letters, 92(3) 037205 (2004) [22] A. Z. Genack and A. G. Redeld. Theory of nuclear spin diusion in a...perform spatially resolved scanned probe studies of spin dynamics in nanoscale ensembles of few electron spins of varying size . Our research culminated...perform spatially resolved scanned probe studies of spin dynamics in nanoscale ensembles of few electron spins of varying size . Our research culminated

  1. Solid state nuclear magnetic resonance studies of prion peptides and proteins

    SciTech Connect

    Heller, Jonathan

    1997-08-01

    High-resolution structural studies using x-ray diffraction and solution nuclear magnetic resonance (NMR) are not feasible for proteins of low volubility and high tendency to aggregate. Solid state NMR (SSNMR) is in principle capable of providing structural information in such systems, however to do this efficiently and accurately, further SSNMR tools must be developed This dissertation describes the development of three new methods and their application to a biological system of interest, the priori protein (PrP).

  2. A noninvasive method to study regulation of extracellular fluid volume in rats using nuclear magnetic resonance

    EPA Pesticide Factsheets

    NMR fluid measurements of commonly used rat strains when subjected to SQ normotonic or hypertonic salines, as well as physiologic comparisons to sedentary and exercised subjects.This dataset is associated with the following publication:Gordon , C., P. Phillips , and A. Johnstone. A Noninvasive Method to Study Regulation of Extracellular Fluid Volume in Rats Using Nuclear Magnetic Resonance. American Journal of Physiology- Renal Physiology. American Physiological Society, Bethesda, MD, USA, 310(5): 426-31, (2016).

  3. Nuclear magnetic resonance of molecular hydrogen trapped in single-walled carbon nanotube bundles.

    PubMed

    Shiraishi, Masashi; Ata, Masafumi

    2002-10-01

    Molecular dynamics of hydrogen trapped in single-walled carbon nanotube bundles was analyzed by nuclear magnetic resonance. The chemical shift of hydrogen was about 5.1 ppm at 293 K, which is similar to that of water. The relaxation time, T1, was about 0.1-0.2 s. Values in this work are comparable to those for hydrogen loaded in silica and a-Si.

  4. Low-field nuclear magnetic resonance for the in vivo study of water content in trees

    SciTech Connect

    Yoder, Jacob, E-mail: jlyoder@lanl.gov; Malone, Michael W.; Espy, Michelle A.

    2014-09-15

    Nuclear magnetic resonance (NMR) and magnetic resonance imaging have long been used to study water content in plants. Approaches have been primarily based on systems using large magnetic fields (∼1 T) to obtain NMR signals with good signal-to-noise. This is because the NMR signal scales approximately with the magnetic field strength squared. However, there are also limits to this approach in terms of realistic physiological configuration or those imposed by the size and cost of the magnet. Here we have taken a different approach – keeping the magnetic field low to produce a very light and inexpensive system, suitable formore » bulk water measurements on trees less than 5 cm in diameter, which could easily be duplicated to measure on many trees or from multiple parts of the same tree. Using this system we have shown sensitivity to water content in trees and their cuttings and observed a diurnal signal variation in tree water content in a greenhouse. We also demonstrate that, with calibration and modeling of the thermal polarization, the system is reliable under significant temperature variation.« less

  5. Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems.

    PubMed

    Chang, Zhiwei; Halle, Bertil

    2016-02-28

    In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

  6. Nuclear magnetic relaxation by the dipolar EMOR mechanism: General theory with applications to two-spin systems

    NASA Astrophysics Data System (ADS)

    Chang, Zhiwei; Halle, Bertil

    2016-02-01

    In aqueous systems with immobilized macromolecules, including biological tissue, the longitudinal spin relaxation of water protons is primarily induced by exchange-mediated orientational randomization (EMOR) of intra- and intermolecular magnetic dipole-dipole couplings. We have embarked on a systematic program to develop, from the stochastic Liouville equation, a general and rigorous theory that can describe relaxation by the dipolar EMOR mechanism over the full range of exchange rates, dipole coupling strengths, and Larmor frequencies. Here, we present a general theoretical framework applicable to spin systems of arbitrary size with symmetric or asymmetric exchange. So far, the dipolar EMOR theory is only available for a two-spin system with symmetric exchange. Asymmetric exchange, when the spin system is fragmented by the exchange, introduces new and unexpected phenomena. Notably, the anisotropic dipole couplings of non-exchanging spins break the axial symmetry in spin Liouville space, thereby opening up new relaxation channels in the locally anisotropic sites, including longitudinal-transverse cross relaxation. Such cross-mode relaxation operates only at low fields; at higher fields it becomes nonsecular, leading to an unusual inverted relaxation dispersion that splits the extreme-narrowing regime into two sub-regimes. The general dipolar EMOR theory is illustrated here by a detailed analysis of the asymmetric two-spin case, for which we present relaxation dispersion profiles over a wide range of conditions as well as analytical results for integral relaxation rates and time-dependent spin modes in the zero-field and motional-narrowing regimes. The general theoretical framework presented here will enable a quantitative analysis of frequency-dependent water-proton longitudinal relaxation in model systems with immobilized macromolecules and, ultimately, will provide a rigorous link between relaxation-based magnetic resonance image contrast and molecular parameters.

  7. Application of electronic paramagnetic, nuclear magnetic, γ-nuclear magnetic resonance, and defibrillation in experimental biology and medecine

    NASA Astrophysics Data System (ADS)

    Piruzyan, L. A.

    2005-08-01

    Nowadays an attention is paid to pathbreaking approaches to the therapy of different pathologies with EPR, NMR and NGR dialysis and mechanisms of physical factors influence in prophylactics and therapy of a number of diseases. Any pathology is evidently begins its development in atomic-molecular levels earlier then any morphologic alterations in tissues can be detected. We have studied the alterations of FR content in liver, spleen and brain in hypoxia and hyperoxia conditions. Under hypoxia and hyperoxia the FR concentrations are equal in all organs and tissues. However this ratio is different for some forms of leucosis. For different leucosis types gas mixtures the most adequate for the current pathology should be developed. Then we represent the method of biologic objects treatment with the energy of super-high frequency field (SIT) and the instrument for its performance. The study of magnetic heterogeneity of biologic systems proposes the new approach and a set of methods for medical and scientific purpose. Application of combined with chemotherapy extraction of anionic and cationic radicals from bloodstream using EPRD, NMRD and NGRD influence and also the single ions separate extraction using NGRD are able to detect and perhaps to cure their appearance in a period before neoformation. These studies should be carried out experimentally and clinically.

  8. NMR absolute shielding scale and nuclear magnetic dipole moment of (207)Pb.

    PubMed

    Adrjan, Bożena; Makulski, Włodzimierz; Jackowski, Karol; Demissie, Taye B; Ruud, Kenneth; Antušek, Andrej; Jaszuński, Michał

    2016-06-28

    An absolute shielding scale is proposed for (207)Pb nuclear magnetic resonance (NMR) spectroscopy. It is based on ab initio calculations performed on an isolated tetramethyllead Pb(CH3)4 molecule and the assignment of the experimental resonance frequency from the gas-phase NMR spectra of Pb(CH3)4, extrapolated to zero density of the buffer gas to obtain the result for an isolated molecule. The computed (207)Pb shielding constant is 10 790 ppm for the isolated molecule, leading to a shielding of 10799.7 ppm for liquid Pb(CH3)4 which is the accepted reference standard for (207)Pb NMR spectra. The new experimental and theoretical data are used to determine μ((207)Pb), the nuclear magnetic dipole moment of (207)Pb, by applying the standard relationship between NMR frequencies, shielding constants and nuclear moments of two nuclei in the same external magnetic field. Using the gas-phase (207)Pb and (reference) proton results and the theoretical value of the Pb shielding in Pb(CH3)4, we find μ((207)Pb) = 0.59064 μN. The analysis of new experimental and theoretical data obtained for the Pb(2+) ion in water solutions provides similar values of μ((207)Pb), in the range of 0.59000-0.59131 μN.

  9. Nuclear relaxation in an electric field enables the determination of isotropic magnetic shielding

    SciTech Connect

    Garbacz, Piotr, E-mail: pgarbacz@chem.uw.edu.pl

    2016-08-14

    It is shown that in contrast to the case of nuclear relaxation in a magnetic field B, simultaneous application of the magnetic field B and an additional electric field E causes transverse relaxation of a spin-1/2 nucleus with the rate proportional to the square of the isotropic part of the magnetic shielding tensor. This effect can contribute noticeably to the transverse relaxation rate of heavy nuclei in molecules that possess permanent electric dipole moments. Relativistic quantum mechanical computations indicate that for {sup 205}Tl nucleus in a Pt-Tl bonded complex, Pt(CN){sub 5}Tl, the transverse relaxation rate induced by the electric fieldmore » is of the order of 1 s{sup −1} at E = 5 kV/mm and B = 10 T.« less

  10. Moissanite anvil cell design for giga-pascal nuclear magnetic resonance

    SciTech Connect

    Meier, Thomas; Herzig, Tobias; Haase, Jürgen

    2014-04-15

    A new design of a non-magnetic high-pressure anvil cell for nuclear magnetic resonance (NMR) experiments at Giga-Pascal pressures is presented, which uses a micro-coil inside the pressurized region for high-sensitivity NMR. The comparably small cell has a length of 22 mm and a diameter of 18 mm, so it can be used with most NMR magnets. The performance of the cell is demonstrated with external-force vs. internal-pressure experiments, and the cell is shown to perform well at pressures up to 23.5 GPa using 800 μm 6H-SiC large cone Boehler-type anvils. {sup 1}H, {sup 23}Na, {sup 27}Al, {sup 69}Ga, and {supmore » 71}Ga NMR test measurements are presented, which show a resolution of better than 4.5 ppm, and an almost maximum possible signal-to-noise ratio.« less

  11. Moissanite anvil cell design for Giga-Pascal nuclear magnetic resonance.

    PubMed

    Meier, Thomas; Herzig, Tobias; Haase, Jürgen

    2014-04-01

    A new design of a non-magnetic high-pressure anvil cell for nuclear magnetic resonance (NMR) experiments at Giga-Pascal pressures is presented, which uses a micro-coil inside the pressurized region for high-sensitivity NMR. The comparably small cell has a length of 22 mm and a diameter of 18 mm, so it can be used with most NMR magnets. The performance of the cell is demonstrated with external-force vs. internal-pressure experiments, and the cell is shown to perform well at pressures up to 23.5 GPa using 800 μm 6H-SiC large cone Boehler-type anvils. (1)H, (23)Na, (27)Al, (69)Ga, and (71)Ga NMR test measurements are presented, which show a resolution of better than 4.5 ppm, and an almost maximum possible signal-to-noise ratio.

  12. Electrically tunable dynamic nuclear spin polarization in GaAs quantum dots at zero magnetic field

    NASA Astrophysics Data System (ADS)

    Manca, M.; Wang, G.; Kuroda, T.; Shree, S.; Balocchi, A.; Renucci, P.; Marie, X.; Durnev, M. V.; Glazov, M. M.; Sakoda, K.; Mano, T.; Amand, T.; Urbaszek, B.

    2018-04-01

    In III-V semiconductor nano-structures, the electron and nuclear spin dynamics are strongly coupled. Both spin systems can be controlled optically. The nuclear spin dynamics are widely studied, but little is known about the initialization mechanisms. Here, we investigate optical pumping of carrier and nuclear spins in charge tunable GaAs dots grown on 111A substrates. We demonstrate dynamic nuclear polarization (DNP) at zero magnetic field in a single quantum dot for the positively charged exciton X+ state transition. We tune the DNP in both amplitude and sign by variation of an applied bias voltage Vg. Variation of ΔVg on the order of 100 mV changes the Overhauser splitting (nuclear spin polarization) from -30 μeV (-22%) to +10 μeV (+7%) although the X+ photoluminescence polarization does not change sign over this voltage range. This indicates that absorption in the structure and energy relaxation towards the X+ ground state might provide favourable scenarios for efficient electron-nuclear spin flip-flops, generating DNP during the first tens of ps of the X+ lifetime which is on the order of hundreds of ps. Voltage control of DNP is further confirmed in Hanle experiments.

  13. Nuclear magnetic biosignatures in the carbonaceous matter of ancient cherts: comparison with carbonaceous meteorites.

    PubMed

    Gourier, Didier; Delpoux, Olivier; Binet, Laurent; Vezin, Hervé

    2013-10-01

    The search for organic biosignatures is motivated by the hope of understanding the conditions of emergence of life on Earth and the perspective of finding traces of extinct life in martian sediments. Paramagnetic radicals, which exist naturally in amorphous carbonaceous matter fossilized in Precambrian cherts, were used as local structural probes and studied by electron paramagnetic resonance (EPR) spectroscopy. The nuclear magnetic resonance transitions of elements inside and around these radicals were detected by monitoring the nuclear modulations of electron spin echo in pulsed EPR. We found that the carbonaceous matter of fossilized microorganisms with age up to 3.5 billion years gives specific nuclear magnetic signatures of hydrogen (¹H), carbon (¹³C), and phosphorus (³¹P) nuclei. We observed that these potential biosignatures of extinct life are found neither in the carbonaceous matter of carbonaceous meteorites (4.56 billion years), the most ancient objects of the Solar System, nor in any carbonaceous matter resulting from carbonization of organic and bioorganic precursors. These results indicate that these nuclear signatures are sensitive to thermal episodes and can be used for Archean cherts with metamorphism not higher than the greenschist facies.

  14. Applications of nuclear magnetic resonance in paediatric surgery: magnetic resonance cholangiopancreatography and new sequences.

    PubMed

    Ragazzi, S; Vanzulli, A; Del Maschio, A; Tomaselli, V; Dell' Agnola, C A

    2007-12-01

    The aim of the study was to evaluate fast magnetic resonance cholangio-pancreatography (MRCP) sequences as an alternative and safe investigation method for neonatal and children's pancreaticobiliary diseases. Between January 2000 and December 2000, five children (age: 1 month 14 years; mean: 7 years) affected by pancreaticobiliary diseases or already operated for biliary pathologies were studied. Patients were evaluated by 1.5 T magnet single shot T2-weighted sequences (1 image per s, TR = infinite, TE = 150-180 ms). T1-weighted conventional sequences were obtained to study parenchymal tissue. No patient needed general anaesthetic. Only in one case was sedation necessary. Fast MRCP sequences provided very precise information on biliary tract anatomy. They revealed the intra and extrahepatic bile ducts, the gallbladder, the common bile duct and the bilio-pancreatic junction in all cases investigated. MRCP allowed us to evaluate Roux-en-Y type bilio-enteric anastomosis as accurately as percutaneous transhepatic cholangiography (PTC). In addition MRCP was the only reliable study in evaluating Roux-en-Y type anastomosis where ultrasonography (US) and endoscopic retrograde cholangiography (ERCP) could not be used. In conclusion MRCP is an accurate and non-invasive method with which to investigate the anatomy of the pancreaticobiliary tract in children. It could become the investigation of choice after US in the case of biliary and pancreatic diseases.

  15. Two Phase Flow Measurements by Nuclear Magnetic Resonance (NMR)

    SciTech Connect

    Altobelli, Stephen A; Fukushima, Eiichi

    ) uses two different nuclei, protons and 19F. It also uses two different types of NMR image formation, a conventional spin-echo and a single-point method. The single-point method is notable for being useful for imaging materials which are much more rigid than can usually be studied by NMR imaging. We use it to image “low density” polyethylene (LDPE) plastic in this application. We have reduced the imaging time for this three-phase imaging method to less than 10 s per pair of profiles by using new hardware. Directly measuring the solid LDPE signal was a novel feature for multi-phase flow studies. We also used thermally polarized gas NMR (as opposed to hyper-polarized gas) which produces low signal to noise ratios because gas densities are on the order of 1000 times smaller than liquid densities. However since we used multi-atom molecules that have short T1's and operated at elevated pressures we could overcome some of the losses. Thermally polarized gases have advantages over hyperpolarized gases in the ease of preparation, and in maintaining a well-defined polarization. In these studies (Codd and Altobelli, 2003), we used stimulated echo sequences to successfully obtain propagators of gas in bead packs out to observation times of 300 ms. Zarraga, et al. (2000) used laser-sheet profilometry to investigate normal stress differences in concentrated suspensions. Recently we developed an NMR imaging analog for comparison with numerical work that is being performed by Rekha Rao at Sandia National Laboratories (Rao, Mondy, Sun, et al, 2002). A neutrally buoyant suspension of 100 mm PMMA spheres in a Newtonian liquid was sheared in a vertical Couette apparatus inside the magnet. The outer cylinder rotates and the inner cylinder is fixed. At these low rotation rates, the free-surface of the Newtonian liquid shows no measurable deformation, but the suspension clearly shows its non-Newtonian character.« less

  16. An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)

    NASA Astrophysics Data System (ADS)

    Khan, Shehryar; Pollet, Rodolphe; Vuilleumier, Rodolphe; Kowalewski, Jozef; Odelius, Michael

    2017-12-01

    In this work, we present ab initio calculations of the zero-field splitting (ZFS) of a gadolinium complex [Gd(iii)(HPDO3A)(H2O)] sampled from an ab initio molecular dynamics (AIMD) simulation. We perform both post-Hartree-Fock (complete active space self-consistent field—CASSCF) and density functional theory (DFT) calculations of the ZFS and compare and contrast the methods with experimental data. Two different density functional approximations (TPSS and LC-BLYP) were investigated. The magnitude of the ZFS from the CASSCF calculations is in good agreement with experiment, whereas the DFT results in varying degrees overestimate the magnitude of the ZFS for both functionals and exhibit a strong functional dependence. It was found in the sampling over the AIMD trajectory that the fluctuations in the transient ZFS tensor derived from DFT are not correlated with those of CASSCF nor does the magnitude of the ZFS from CASSCF and DFT correlate. From the fluctuations in the ZFS tensor, we extract a correlation time of the transient ZFS which is on the sub-picosecond time scale, showing a faster decay than experimental estimates.

  17. Sb,123121 nuclear quadrupole resonance as a microscopic probe in the Te-doped correlated semimetal FeSb2: Emergence of electronic Griffith phase, magnetism, and metallic behavior

    NASA Astrophysics Data System (ADS)

    Gippius, A. A.; Zhurenko, S. V.; Hu, R.; Petrovic, C.; Baenitz, M.

    2018-02-01

    Sb,123121 nuclear quadrupole resonance (NQR) was applied to Fe(Sb1-xTex)2 in the low doping regime (x =0 , 0.01, and 0.05) as a microscopic zero field probe to study the evolution of 3 d magnetism and the emergence of metallic behavior. Whereas the NQR spectra itself reflects the degree of local disorder via the width of the individual NQR lines, the spin lattice relaxation rate (SLRR) 1 /T1(T ) probes the fluctuations at the Sb site. The fluctuations originate either from conduction electrons or from magnetic moments. In contrast to the semimetal FeSb2 with a clear signature of the charge and spin gap formation in 1 /T1(T ) T [˜exp/(Δ kBT ) ] , the 1% Te-doped system exhibits almost metallic conductivity and the SLRR nicely confirms that the gap is almost filled. A weak divergence of the SLRR coefficient 1 /T1(T ) T ˜T-n˜T-0.2 points towards the presence of electronic correlations towards low temperatures. This is supported by the electronic specific heat coefficient γ =(Cel/T ) showing a power-law divergence γ (T ) ˜T-m˜(1/T1T ) 1 /2˜T-n /2˜Cel/T which is expected in the renormalized Landau Fermi liquid theory for correlated electrons. In contrast to that the 5% Te-doped sample exhibits a much larger divergence in the SLRR coefficient showing 1 /T1(T ) T ˜T-0.72 . According to the specific heat divergence a power law with n =2 m =0.56 is expected for the SLRR. This dissimilarity originates from admixed critical magnetic fluctuations in the vicinity of antiferromagnetic long range order with 1 /T1(T ) T ˜T-3 /4 behavior. Furthermore Te-doped FeSb2 as a disordered paramagnetic metal might be a platform for the electronic Griffith phase scenario. NQR evidences a substantial asymmetric broadening of the Sb,123121 NQR spectrum for the 5% sample. This has a predominant electronic origin in agreement with the electronic Griffith phase and stems probably from an enhanced Sb-Te bond polarization and electronic density shift towards the Te atom inside Sb

  18. Sb 121 , 123 nuclear quadrupole resonance as a microscopic probe in the Te-doped correlated semimetal FeSb 2 : Emergence of electronic Griffith phase, magnetism, and metallic behavior

    DOE PAGES

    Gippius, A. A.; Zhurenko, S. V.; Hu, R.; ...

    2018-02-12

    121,123Sb nuclear quadrupole resonance (NQR) was applied to Fe(Sb 1-xTe x) 2 in the low doping regime (x = 0 , 0.01, and 0.05) as a microscopic zero field probe to study the evolution of 3d magnetism and the emergence of metallic behavior. Whereas the NQR spectra itself reflects the degree of local disorder via the width of the individual NQR lines, the spin lattice relaxation rate (SLRR) 1/T 1 (T) probes the fluctuations at the Sb site. The fluctuations originate either from conduction electrons or from magnetic moments. In contrast to the semimetal FeSb 2 with a clear signaturemore » of the charge and spin gap formation in 1/T 1(T)T[~exp/(Δk BT)] , the 1% Te-doped system exhibits almost metallic conductivity and the SLRR nicely confirms that the gap is almost filled. A weak divergence of the SLRR coefficient 1/T 1(T)T ~ T -n ~ T -0.2 points towards the presence of electronic correlations towards low temperatures. This is supported by the electronic specific heat coefficient γ = (C el/T) showing a power-law divergence γ (T) ~ T -m ~ (1/T 1T) 1/2 ~ T -n/2 ~ C el/T which is expected in the renormalized Landau Fermi liquid theory for correlated electrons. In contrast to that the 5% Te-doped sample exhibits a much larger divergence in the SLRR coefficient showing 1/T 1(T)T ~ T -0.72 . According to the specific heat divergence a power law with n = 2 m = 0.56 is expected for the SLRR. This dissimilarity originates from admixed critical magnetic fluctuations in the vicinity of antiferromagnetic long range order with 1/T 1(T)T ~ T -3/4 behavior. Furthermore Te-doped FeSb 2 as a disordered paramagnetic metal might be a platform for the electronic Griffith phase scenario. NQR evidences a substantial asymmetric broadening of the 121,123Sb NQR spectrum for the 5% sample. Lastly, this has a predominant electronic origin in agreement with the electronic Griffith phase and stems probably from an enhanced Sb-Te bond polarization and electronic density shift towards the Te

  19. Sb 121 , 123 nuclear quadrupole resonance as a microscopic probe in the Te-doped correlated semimetal FeSb 2 : Emergence of electronic Griffith phase, magnetism, and metallic behavior

    SciTech Connect

    Gippius, A. A.; Zhurenko, S. V.; Hu, R.

    121,123Sb nuclear quadrupole resonance (NQR) was applied to Fe(Sb 1-xTe x) 2 in the low doping regime (x = 0 , 0.01, and 0.05) as a microscopic zero field probe to study the evolution of 3d magnetism and the emergence of metallic behavior. Whereas the NQR spectra itself reflects the degree of local disorder via the width of the individual NQR lines, the spin lattice relaxation rate (SLRR) 1/T 1 (T) probes the fluctuations at the Sb site. The fluctuations originate either from conduction electrons or from magnetic moments. In contrast to the semimetal FeSb 2 with a clear signaturemore » of the charge and spin gap formation in 1/T 1(T)T[~exp/(Δk BT)] , the 1% Te-doped system exhibits almost metallic conductivity and the SLRR nicely confirms that the gap is almost filled. A weak divergence of the SLRR coefficient 1/T 1(T)T ~ T -n ~ T -0.2 points towards the presence of electronic correlations towards low temperatures. This is supported by the electronic specific heat coefficient γ = (C el/T) showing a power-law divergence γ (T) ~ T -m ~ (1/T 1T) 1/2 ~ T -n/2 ~ C el/T which is expected in the renormalized Landau Fermi liquid theory for correlated electrons. In contrast to that the 5% Te-doped sample exhibits a much larger divergence in the SLRR coefficient showing 1/T 1(T)T ~ T -0.72 . According to the specific heat divergence a power law with n = 2 m = 0.56 is expected for the SLRR. This dissimilarity originates from admixed critical magnetic fluctuations in the vicinity of antiferromagnetic long range order with 1/T 1(T)T ~ T -3/4 behavior. Furthermore Te-doped FeSb 2 as a disordered paramagnetic metal might be a platform for the electronic Griffith phase scenario. NQR evidences a substantial asymmetric broadening of the 121,123Sb NQR spectrum for the 5% sample. Lastly, this has a predominant electronic origin in agreement with the electronic Griffith phase and stems probably from an enhanced Sb-Te bond polarization and electronic density shift towards the Te

  20. Magnetic flux tailoring through Lenz lenses for ultrasmall samples: A new pathway to high-pressure nuclear magnetic resonance

    PubMed Central

    Meier, Thomas; Wang, Nan; Mager, Dario; Korvink, Jan G.; Petitgirard, Sylvain; Dubrovinsky, Leonid

    2017-01-01

    A new pathway to nuclear magnetic resonance (NMR) spectroscopy for picoliter-sized samples (including those kept in harsh and extreme environments, particularly in diamond anvil cells) is introduced, using inductively coupled broadband passive electromagnetic lenses, to locally amplify the magnetic field at the isolated sample, leading to an increase in sensitivity. The lenses are adopted for the geometrical restrictions imposed by a toroidal diamond indenter cell and yield signal-to-noise ratios at pressures as high as 72 GPa at initial sample volumes of only 230 pl. The corresponding levels of detection are found to be up to four orders of magnitude lower compared to formerly used solenoidal microcoils. Two-dimensional nutation experiments on long-chained alkanes, CnH2n+2 (n = 16 to 24), as well as homonuclear correlation spectroscopy on thymine, C5H6N2O2, were used to demonstrate the feasibility of this approach for higher-dimensional NMR experiments, with a spectral resolution of at least 2 parts per million. This approach opens up the field of ultrahigh-pressure sciences to one of the most versatile spectroscopic methods available in a pressure range unprecedented up to now. PMID:29230436

  1. Magnetic flux tailoring through Lenz lenses for ultrasmall samples: A new pathway to high-pressure nuclear magnetic resonance.

    PubMed

    Meier, Thomas; Wang, Nan; Mager, Dario; Korvink, Jan G; Petitgirard, Sylvain; Dubrovinsky, Leonid

    2017-12-01

    A new pathway to nuclear magnetic resonance (NMR) spectroscopy for picoliter-sized samples (including those kept in harsh and extreme environments, particularly in diamond anvil cells) is introduced, using inductively coupled broadband passive electromagnetic lenses, to locally amplify the magnetic field at the isolated sample, leading to an increase in sensitivity. The lenses are adopted for the geometrical restrictions imposed by a toroidal diamond indenter cell and yield signal-to-noise ratios at pressures as high as 72 GPa at initial sample volumes of only 230 pl. The corresponding levels of detection are found to be up to four orders of magnitude lower compared to formerly used solenoidal microcoils. Two-dimensional nutation experiments on long-chained alkanes, C n H 2 n +2 ( n = 16 to 24), as well as homonuclear correlation spectroscopy on thymine, C 5 H 6 N 2 O 2 , were used to demonstrate the feasibility of this approach for higher-dimensional NMR experiments, with a spectral resolution of at least 2 parts per million. This approach opens up the field of ultrahigh-pressure sciences to one of the most versatile spectroscopic methods available in a pressure range unprecedented up to now.

  2. Nuclear magnetic resonance studies of quadrupolar nuclei and dipolar field effects

    SciTech Connect

    Urban, Jeffry Todd

    Experimental and theoretical research conducted in two areas in the field of nuclear magnetic resonance (NMR) spectroscopy is presented: (1) studies of the coherent quantum-mechanical control of the angular momentum dynamics of quadrupolar (spin I > 1/2) nuclei and its application to the determination of molecular structure; and (2) applications of the long-range nuclear dipolar field to novel NMR detection methodologies.The dissertation is organized into six chapters. The first two chapters and associated appendices are intended to be pedagogical and include an introduction to the quantum mechanical theory of pulsed NMR spectroscopy and the time dependent theory of quantum mechanics.more » The third chapter describes investigations of the solid-state multiple-quantum magic angle spinning (MQMAS) NMR experiment applied to I = 5/2 quadrupolar nuclei. This work reports the use of rotary resonance-matched radiofrequency irradiation for sensitivity enhancement of the I = 5/2 MQMAS experiment. These experiments exhibited certain selective line narrowing effects which were investigated theoretically.The fourth chapter extends the discussion of multiple quantum spectroscopy of quadrupolar nuclei to a mostly theoretical study of the feasibility of enhancing the resolution of nitrogen-14 NMR of large biomolecules in solution via double-quantum spectroscopy. The fifth chapter continues to extend the principles of multiple quantum NMR spectroscopy of quadrupolar nuclei to make analogies between experiments in NMR/nuclear quadrupolar resonance (NQR) and experiments in atomic/molecular optics (AMO). These analogies are made through the Hamiltonian and density operator formalism of angular momentum dynamics in the presence of electric and magnetic fields.The sixth chapter investigates the use of the macroscopic nuclear dipolar field to encode the NMR spectrum of an analyte nucleus indirectly in the magnetization of a sensor nucleus. This technique could potentially serve as an

  3. New Nuclear Magnetic Moment of 209Bi: Resolving the Bismuth Hyperfine Puzzle

    NASA Astrophysics Data System (ADS)

    Skripnikov, Leonid V.; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F.; Scheibe, Benjamin; Shabaev, Vladimir M.; Vogel, Michael; Volotka, Andrey V.

    2018-03-01

    A recent measurement of the hyperfine splitting in the ground state of Li-like 80+208Bi has established a "hyperfine puzzle"—the experimental result exhibits a 7 σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017), 10.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017), 10.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μI) of 209Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μI(209ipts>) and combine it with nuclear magnetic resonance measurements of Bi (NO3 )3 in nitric acid solutions and of the hexafluoridobismuthate(V) BiF6- ion in acetonitrile. The result clearly reveals that μI(209Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

  4. New Nuclear Magnetic Moment of ^{209}Bi: Resolving the Bismuth Hyperfine Puzzle.

    PubMed

    Skripnikov, Leonid V; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F; Scheibe, Benjamin; Shabaev, Vladimir M; Vogel, Michael; Volotka, Andrey V

    2018-03-02

    A recent measurement of the hyperfine splitting in the ground state of Li-like ^{208}Bi^{80+} has established a "hyperfine puzzle"-the experimental result exhibits a 7σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017)NCAOBW2041-172310.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017)NPAHAX1745-247310.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μ_{I}) of ^{209}Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μ_{I}(^{209}Bi) and combine it with nuclear magnetic resonance measurements of Bi(NO_{3})_{3} in nitric acid solutions and of the hexafluoridobismuthate(V) BiF_{6}^{-} ion in acetonitrile. The result clearly reveals that μ_{I}(^{209}Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

  5. High-sensitivity cooled coil system for nuclear magnetic resonance in kHz range

    SciTech Connect

    Lin, Tingting; Zhao, Jing, E-mail: zhaojing-8239@jlu.edu.cn; Peter Grünberg Institute

    2014-11-15

    In several low-field Nuclear Magnetic Resonance (LF-NMR) and surface nuclear magnetic resonance applications, i.e., in the frequency range of kHz, high sensitivity magnetic field detectors are needed. Usually, low-T{sub c} superconducting quantum interference devices (SQUIDs) with a high field sensitivity of about 1 fT/Hz{sup 1/2} are employed as detectors. Considering the flux trapping and operational difficulties associated with low-T{sub c} SQUIDs, we designed and fabricated liquid-nitrogen-cooled Cu coils for NMR detection in the kHz range. A cooled coil system consisting of a 9-cm diameter Cu coil and a low noise preamplifier was systematically investigated and reached a sensitivity of 2more » fT/Hz{sup 1/2} at 77 K, which is 3 times better compared to the sensitivity at 300 K. A Q-switch circuit as an essential element for damping the ringing effects of the pickup coil was developed to acquire free induction decay signals of a water sample with minimum loss of signal. Our studies demonstrate that cooled Cu coils, if designed properly, can provide a comparable sensitivity to low-T{sub c} SQUIDs.« less

  6. Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25 K.

    PubMed

    Thurber, Kent R; Potapov, Alexey; Yau, Wai-Ming; Tycko, Robert

    2013-01-01

    We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20-25 K and 9.4 Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier, but also includes a corrugated waveguide for transmission of microwaves from below the probe to the sample. With a 30 mW circularly polarized microwave source at 264 GHz, MAS at 6.8 kHz, and 21 K sample temperature, greater than 25-fold enhancements of cross-polarized (13)C NMR signals are observed in spectra of frozen glycerol/water solutions containing the triradical dopant DOTOPA-TEMPO when microwaves are applied. As demonstrations, we present DNP-enhanced one-dimensional and two-dimensional (13)C MAS NMR spectra of frozen solutions of uniformly (13)C-labeled l-alanine and melittin, a 26-residue helical peptide that we have synthesized with four uniformly (13)C-labeled amino acids. Published by Elsevier Inc.

  7. Prospects for sub-micron solid state nuclear magnetic resonance imaging with low-temperature dynamic nuclear polarization.

    PubMed

    Thurber, Kent R; Tycko, Robert

    2010-06-14

    We evaluate the feasibility of (1)H nuclear magnetic resonance (NMR) imaging with sub-micron voxel dimensions using a combination of low temperatures and dynamic nuclear polarization (DNP). Experiments are performed on nitroxide-doped glycerol-water at 9.4 T and temperatures below 40 K, using a 30 mW tunable microwave source for DNP. With DNP at 7 K, a 0.5 microL sample yields a (1)H NMR signal-to-noise ratio of 770 in two scans with pulsed spin-lock detection and after 80 db signal attenuation. With reasonable extrapolations, we infer that (1)H NMR signals from 1 microm(3) voxel volumes should be readily detectable, and voxels as small as 0.03 microm(3) may eventually be detectable. Through homonuclear decoupling with a frequency-switched Lee-Goldburg spin echo technique, we obtain 830 Hz (1)H NMR linewidths at low temperatures, implying that pulsed field gradients equal to 0.4 G/d or less would be required during spatial encoding dimensions of an imaging sequence, where d is the resolution in each dimension.

  8. Prospects for Sub-Micron Solid State Nuclear Magnetic Resonance Imaging with Low-Temperature Dynamic Nuclear Polarization

    PubMed Central

    Thurber, Kent R.; Tycko, Robert

    2010-01-01

    Summary We evaluate the feasibility of 1H nuclear magnetic resonance (NMR) imaging with sub-micron voxel dimensions using a combination of low temperatures and dynamic nuclear polarization (DNP). Experiments are performed on nitroxide-doped glycerol/water at 9.4 T and temperatures below 40 K, using a 30 mW tunable microwave source for DNP. With DNP at 7 K, a 0.5 µl sample yields a 1H NMR signal-to-noise ratio of 770 in two scans with pulsed spin-lock detection and after 80 db signal attenuation. With reasonable extrapolations, we infer that 1H NMR signals from 1 µm3 voxel volumes should be readily detectable, and voxels as small as 0.03 µm3 may eventually be detectable. Through homonuclear decoupling with a frequency-switched Lee-Goldburg spin echo technique, we obtain 830 Hz 1H NMR linewidths at low temperatures, implying that pulsed field gradients equal to 0.4 G/d or less would be required during spatial encoding dimensions of an imaging sequence, where d is the resolution in each dimension. PMID:20458431

  9. Solid state nuclear magnetic resonance with magic-angle spinning and dynamic nuclear polarization below 25 K

    PubMed Central

    Thurber, Kent R.; Potapov, Alexey; Yau, Wai-Ming; Tycko, Robert

    2012-01-01

    We describe an apparatus for solid state nuclear magnetic resonance (NMR) with dynamic nuclear polarization (DNP) and magic-angle spinning (MAS) at 20–25 K and 9.4 Tesla. The MAS NMR probe uses helium to cool the sample space and nitrogen gas for MAS drive and bearings, as described earlier (Thurber et al., J. Magn. Reson. 2008) [1], but also includes a corrugated waveguide for transmission of microwaves from below the probe to the sample. With a 30 mW circularly polarized microwave source at 264 GHz, MAS at 6.8 kHz, and 21 K sample temperature, greater than 25-fold enhancements of cross-polarized 13C NMR signals are observed in spectra of frozen glycerol/water solutions containing the triradical dopant DOTOPA-TEMPO when microwaves are applied. As demonstrations, we present DNP-enhanced one-dimensional and two-dimensional 13C MAS NMR spectra of frozen solutions of uniformly 13C-labeled L-alanine and melittin, a 26-residue helical peptide that we have synthesized with four uniformly 13C-labeled amino acids. PMID:23238592

  10. Relativistic calculation of nuclear magnetic shielding using normalized elimination of the small component

    NASA Astrophysics Data System (ADS)

    Kudo, K.; Maeda, H.; Kawakubo, T.; Ootani, Y.; Funaki, M.; Fukui, H.

    2006-06-01

    The normalized elimination of the small component (NESC) theory, recently proposed by Filatov and Cremer [J. Chem. Phys. 122, 064104 (2005)], is extended to include magnetic interactions and applied to the calculation of the nuclear magnetic shielding in HX (X =F,Cl,Br,I) systems. The NESC calculations are performed at the levels of the zeroth-order regular approximation (ZORA) and the second-order regular approximation (SORA). The calculations show that the NESC-ZORA results are very close to the NESC-SORA results, except for the shielding of the I nucleus. Both the NESC-ZORA and NESC-SORA calculations yield very similar results to the previously reported values obtained using the relativistic infinite-order two-component coupled Hartree-Fock method. The difference between NESC-ZORA and NESC-SORA results is significant for the shieldings of iodine.

  11. Communication: Heterogeneous water dynamics on a clathrate hydrate lattice detected by multidimensional oxygen nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Adjei-Acheamfour, Mischa; Storek, Michael; Böhmer, Roland

    2017-05-01

    Previous deuteron nuclear magnetic resonance studies revealed conflicting evidence regarding the possible motional heterogeneity of the water dynamics on the hydrate lattice of an ice-like crystal. Using oxygen-17 nuclei as a sensitive quadrupolar probe, the reorientational two-time correlation function displays a clear nonexponentiality. To check whether this dispersive behavior is a consequence of dynamic heterogeneity or rather of an intrinsic nonexponentiality, a multidimensional, four-time magnetic resonance experiment was devised that is generally applicable to strongly quadrupolarly perturbed half-integer nuclei such as oxygen-17. Measurements of an appropriate four-time function demonstrate that it is possible to select a subensemble of slow water molecules. Its mean time scale is compared to theoretical predictions and evidence for significant motional heterogeneity is found.

  12. Contributed Review: Nuclear magnetic resonance core analysis at 0.3 T

    NASA Astrophysics Data System (ADS)

    Mitchell, Jonathan; Fordham, Edmund J.

    2014-11-01

    Nuclear magnetic resonance (NMR) provides a powerful toolbox for petrophysical characterization of reservoir core plugs and fluids in the laboratory. Previously, there has been considerable focus on low field magnet technology for well log calibration. Now there is renewed interest in the study of reservoir samples using stronger magnets to complement these standard NMR measurements. Here, the capabilities of an imaging magnet with a field strength of 0.3 T (corresponding to 12.9 MHz for proton) are reviewed in the context of reservoir core analysis. Quantitative estimates of porosity (saturation) and pore size distributions are obtained under favorable conditions (e.g., in carbonates), with the added advantage of multidimensional imaging, detection of lower gyromagnetic ratio nuclei, and short probe recovery times that make the system suitable for shale studies. Intermediate field instruments provide quantitative porosity maps of rock plugs that cannot be obtained using high field medical scanners due to the field-dependent susceptibility contrast in the porous medium. Example data are presented that highlight the potential applications of an intermediate field imaging instrument as a complement to low field instruments in core analysis and for materials science studies in general.

  13. Study on VCSEL laser heating chip in nuclear magnetic resonance gyroscope

    NASA Astrophysics Data System (ADS)

    Liang, Xiaoyang; Zhou, Binquan; Wu, Wenfeng; Jia, Yuchen; Wang, Jing

    2017-10-01

    In recent years, atomic gyroscope has become an important direction of inertial navigation. Nuclear magnetic resonance gyroscope has a stronger advantage in the miniaturization of the size. In atomic gyroscope, the lasers are indispensable devices which has an important effect on the improvement of the gyroscope performance. The frequency stability of the VCSEL lasers requires high precision control of temperature. However, the heating current of the laser will definitely bring in the magnetic field, and the sensitive device, alkali vapor cell, is very sensitive to the magnetic field, so that the metal pattern of the heating chip should be designed ingeniously to eliminate the magnetic field introduced by the heating current. In this paper, a heating chip was fabricated by MEMS process, i.e. depositing platinum on semiconductor substrates. Platinum has long been considered as a good resistance material used for measuring temperature The VCSEL laser chip is fixed in the center of the heating chip. The thermometer resistor measures the temperature of the heating chip, which can be considered as the same temperature of the VCSEL laser chip, by turning the temperature signal into voltage signal. The FPGA chip is used as a micro controller, and combined with PID control algorithm constitute a closed loop control circuit. The voltage applied to the heating resistor wire is modified to achieve the temperature control of the VCSEL laser. In this way, the laser frequency can be controlled stably and easily. Ultimately, the temperature stability can be achieved better than 100mK.

  14. Magnetic moment of {sup 104}Ag{sup m} and the hyperfine magnetic field of Ag in Fe using nuclear magnetic resonance on oriented nuclei

    SciTech Connect

    Golovko, V. V.; Kraev, I. S.; Phalet, T.

    2010-05-15

    Nuclear magnetic resonance (NMR/ON) measurements with beta- and gamma-ray detection have been performed on oriented {sup 104}Ag{sup g,m} nuclei with the NICOLE {sup 3}He-{sup 4}He dilution refrigerator setup at ISOLDE/CERN. For {sup 104}Ag{sup g} (I{sup p}i=5{sup +}) the gamma-NMR/ON resonance signal was found at nu=266.70(5) MHz. Combining this result with the known magnetic moment for this isotope, the magnetic hyperfine field of Ag impurities in an Fe host at low temperature (<1 K) is found to be |B{sub hf}(AgFe)|=44.709(35) T. A detailed analysis of other relevant data available in the literature yields three more values for this hyperfine field. Averagingmore » all four values yields a new and precise value for the hyperfine field of Ag in Fe; that is, |B{sub hf}(AgFe)|=44.692(30) T. For {sup 104}Ag{sup m} (I{sup p}i=2{sup +}), the anisotropy of the beta particles provided the NMR/ON resonance signal at nu=627.7(4) MHz. Using the new value for the hyperfine field of Ag in Fe, this frequency corresponds to the magnetic moment mu({sup 104m}Ag)=+3.691(3) mu{sub N}, which is significantly more precise than previous results. The magnetic moments of the even-A {sup 102-110}Ag isotopes are discussed in view of the competition between the (pig{sub 9/2}){sub 7/2}{sup +-3}(nud{sub 5/2}nug{sub 7/2}){sub 5/2}{sup +} and the (pig{sub 9/2}){sub 9/2}{sup +-3}(nud{sub 5/2}nug{sub 7/2}){sub 5/2}{sup +} configurations. The magnetic moments of the ground and isomeric states of {sup 104}Ag can be explained by an almost complete mixing of these two configurations.« less

  15. Determination of alkylbenzenesulfonate surfactants in groundwater using macroreticular resins and carbon-13 nuclear magnetic resonance spectrometry

    USGS Publications Warehouse

    Thurman, E.M.; Willoughby, T.; Barber, L.B.; Thorn, K.A.

    1987-01-01

    Alkylbenzenesulfonate surfactants were determined in groundwater at concentrations as low as 0.3 mg/L. The method uses XAD-8 resin for concentration, followed by elution with methanol, separation of anionic and nonionic surfactants by anion exchange, quantitation by titration, and identification by 13C nuclear magnetic resonance spectrometry. Laboratory standards and field samples containing straight-chain and branched-chain alkylbenzenesulfonates, sodium dodecyl sulfate, and alkylbenzene ethoxylates were studied. The XAD-8 extraction of surfactants from groundwater was completed in the field, which simplified sample preservation and reduced the cost of transporting samples.

  16. Enantiodifferentiation through frequency-selective pure-shift (1)H nuclear magnetic resonance spectroscopy.

    PubMed

    Castañar, Laura; Pérez-Trujillo, Míriam; Nolis, Pau; Monteagudo, Eva; Virgili, Albert; Parella, Teodor

    2014-04-04

    A frequency-selective 1D (1) H nuclear magnetic resonance (NMR) experiment for the fast and sensitive determination of chemical-shift differences between overlapped resonances is proposed. The resulting fully homodecoupled (1) H NMR resonances appear as resolved 1D singlets without their typical J(HH) coupling constant multiplet structures. The high signal dispersion that is achieved is then exploited in enantiodiscrimination studies by using chiral solvating agents. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. A potential nuclear magnetic resonance imaging approach for noncontact temperature measurement

    NASA Technical Reports Server (NTRS)

    Manatt, Stanley L.

    1989-01-01

    It is proposed that in a nuclear magnetic resonance (NMR) imaging experiment that it should be possible to measure temperature through an extended volume. The basis for such a measurement would depend upon sensing a temperature dependent on NMR parameter in an inert, volatile molecule (or fluid) filling the volume of interest. Exploratory work suggest that one suitable candidate for such a purpose might be CH3Cl. Possible parameters, other inert gases and feasible measurement schemes that might provide such temperature measurement are discussed.

  18. Molecular Structure Laboratory. Fourier Transform Nuclear Magnetic Resonance (FTNMR) Spectrometer and Ancillary Instrumentation at SUNY Geneseo

    SciTech Connect

    Geiger, David K

    2015-12-31

    An Agilent 400-MR nuclear magnetic resonance (NMR) spectrometer and ancillary equipment were purchased, which are being used for molecular structure elucidation.  The instrumentation is housed in a pre-existing facility designed specifically for its use. This instrument package is being used to expand the research and educational efforts of the faculty and students at SUNY-Geneseo and is made available to neighboring educational institutions and business concerns.  Funds were also used for training of College personnel, maintenance of the instrumentation, and installation of the equipment.

  19. Reconstruction of interatomic vectors by principle component analysis of nuclear magnetic resonance data in multiple alignments

    NASA Astrophysics Data System (ADS)

    Hus, Jean-Christophe; Bruschweiler, Rafael

    2002-07-01

    A general method is presented for the reconstruction of interatomic vector orientations from nuclear magnetic resonance (NMR) spectroscopic data of tensor interactions of rank 2, such as dipolar coupling and chemical shielding anisotropy interactions, in solids and partially aligned liquid-state systems. The method, called PRIMA, is based on a principal component analysis of the covariance matrix of the NMR parameters collected for multiple alignments. The five nonzero eigenvalues and their eigenvectors efficiently allow the approximate reconstruction of the vector orientations of the underlying interactions. The method is demonstrated for an isotropic distribution of sample orientations as well as for finite sets of orientations and internuclear vectors encountered in protein systems.

  20. Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.

    PubMed

    Rezende, Carlos A; San Gil, Rosane A S; Borré, Leandro B; Pires, José Ricardo; Vaiss, Viviane S; Resende, Jackson A L C; Leitão, Alexandre A; De Alencastro, Ricardo B; Leal, Katia Z

    2016-09-01

    The experiments of carvedilol form II, form III, and hydrate by (13)C and (15)N cross-polarization magic-angle spinning (CP MAS) are reported. The GIPAW (gauge-including projector-augmented wave) method from DFT (density functional theory) calculations was used to simulate (13)C and (15)N chemical shifts. A very good agreement was found for the comparison between the global results of experimental and calculated nuclear magnetic resonance (NMR) chemical shifts for carvedilol polymorphs. This work aims a comprehensive understanding of carvedilol crystalline forms employing solution and solid-state NMR as well as DFT calculations. Copyright © 2016. Published by Elsevier Inc.

  1. Experimental realization of noise-induced adiabaticity in nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Wang, Bi-Xue; Xin, Tao; Kong, Xiang-Yu; Wei, Shi-Jie; Ruan, Dong; Long, Gui-Lu

    2018-04-01

    The adiabatic evolution is the dynamics of an instantaneous eigenstate of a slowly varing Hamiltonian. Recently, an interesting phenomenon shows up that white noises can enhance and even induce adiabaticity, which is in contrast to previous perception that environmental noises always modify and even ruin a designed adiabatic passage. We experimentally realized a noise-induced adiabaticity in a nuclear magnetic resonance system. Adiabatic Hadamard gate and entangled state are demonstrated. The effect of noise on adiabaticity is experimentally exhibited and compared with the noise-free process. We utilized a noise-injected method, which can be applied to other quantum systems.

  2. In situ nuclear magnetic resonance microimaging of live biofilms in a microchannel

    SciTech Connect

    Renslow, R. S.; Marshall, M. J.; Tucker, A. E.

    Nuclear magnetic resonance (NMR) microimaging and spectroscopy was used to interrogate fluids of biological importance (e.g., water, buffer, medium solution) and live biofilms in a microchannel compatible for analyses at ambient pressure and under vacuum. Studies using buffer, growth medium, and actively growing Shewanella oneidensis biofilms were used to demonstrate in situ NMR microimaging measurement capabilities including velocity mapping, diffusion coefficient mapping, relaxometry, localized spectroscopy, and 2D and 3D imaging within a microchannel suitable for different analytical platforms. This technique is promising for diverse applications of correlative imaging using a portable microfluidic platform.

  3. High-resolution proton nuclear magnetic resonance characterization of seminolipid from bovine spermatozoa.

    PubMed

    Alvarez, J G; Storey, B T; Hemling, M L; Grob, R L

    1990-06-01

    The high-resolution one- and two-dimensional proton nuclear magnetic resonance (1H-NMR) characterization of seminolipid from bovine spermatozoa is presented. The 1H-NMR data was confirmed by gas-liquid chromatography-mass spectrometric analysis of the partially methylated alditol acetates of the sugar unit, mild alkaline methanolysis of the glyceryl ester, mobility on normal phase and diphasic thin-layer chromatography (HPTLC), and fast atom bombardment mass spectrometry (FAB-MS). The structure of the molecule corresponds to 1-O-hexadecyl-2-O-hexadecanoyl-3-O-beta-D-(3'-sulfo)-galactopyranosyl- sn-glycerol.

  4. 23Na NUCLEAR MAGNETIC RESONANCE RELAXATION STUDIES OF SODIUM ION INTERACTION WITH SOLUBLE RNA*

    PubMed Central

    James, Thomas L.; Noggle, Joseph H.

    1969-01-01

    Interactions between 23Na+ and soluble RNA in aqueous solution are studied with the use of 23Na nuclear magnetic resonance. At low concentrations of NaCl, the interactions obey a simple equilibrium model with a formation constant log (Kf)3 = 2.8 ± 0.3. The relaxation rate of the bound sodium is found to be T1B-1 = 222 ± 19 sec-1 compared to that of free sodium T1F-1 = 17.5 sec-1. At high NaCl concentrations, the system deviates from the model, possibly owing to aggregation of the soluble RNA. PMID:5256995

  5. Nonclassical effects in liquid-phase nuclear magnetic resonance spectra of 9-methyltriptycene derivatives

    NASA Astrophysics Data System (ADS)

    Czerski, I.; Bernatowicz, P.; Jaźwiński, J.; Szymański, S.

    2003-04-01

    The dynamics of strongly hindered methyl groups in 9-methyltriptycene derivatives, monitored by liquid-phase nuclear magnetic resonance spectra, were investigated using an iterative, least-squares method of line shape analysis. For two of the compounds, apart from nonclassical effects in the stochastic dynamics, anomalously strong dependence on temperature (ca. 0.05 and 0.08 Hz/K) of the J coupling between the methyl protons was observed. The latter effect was attributed to the occurrence of coherent quantum tunneling of the methyl rotor. For methyl group, this would be the first observation of coherent tunneling above cryogenic temperatures.

  6. Low-temperature nuclear magnetic resonance investigation of systems frustrated by competing exchange interactions

    NASA Astrophysics Data System (ADS)

    Roy, Beas

    This doctoral thesis emphasizes on the study of frustrated systems which form a very interesting class of compounds in physics. The technique used for the investigation of the magnetic properties of the frustrated materials is Nuclear Magnetic Resonance (NMR). NMR is a very novel tool for the microscopic study of the spin systems. NMR enables us to investigate the local magnetic properties of any system exclusively. The NMR experiments on the different systems yield us knowledge of the static as well as the dynamic behavior of the electronic spins. Frustrated systems bear great possibilities of revelation of new physics through the new ground states they exhibit. The vandates AA'VO(PO4)2 [AA' ≡ Zn2 and BaCd] are great prototypes of the J1-J2 model which consists of magnetic ions sitting on the corners of a square lattice. Frustration is caused by the competing nearest-neighbor (NN) and next-nearest neighbor (NNN) exchange interactions. The NMR investigation concludes a columnar antiferromagnetic (AFM) state for both the compounds from the sharp peak of the nuclear spin-lattice relaxation rate (1/T1) and a sudden broadening of the 31P-NMR spectrum. The important conclusion from our study is the establishment of the first H-P-T phase diagram of BaCdVO(PO4)2. Application of high pressure reduces the saturation field (HS) in BaCdVO(PO4)2 and decreases the ratio J2/J1, pushing the system more towards a questionable boundary (a disordered ground state) between the columnar AFM and a ferromagnetic ground state. A pressure up to 2.4 GPa will completely suppress HS. The Fe ions in the `122' iron-arsenide superconductors also sit on a square lattice thus closely resembling the J1-J2 model. The 75As-NMR and Nuclear Quadrupole Resonance (NQR) experiments are conducted in the compound CaFe2As2 prepared by two different heat treatment methods (`as-grown' and `annealed'). Interestingly the two samples show two different ground states. While the ground state of the `as

  7. Utility of magnetic resonance imaging and nuclear magnetic resonance-based metabolomics for quantification of inflammatory lung injury

    PubMed Central

    Serkova, Natalie J.; Van Rheen, Zachary; Tobias, Meghan; Pitzer, Joshua E.; Wilkinson, J. Erby; Stringer, Kathleen A.

    2008-01-01

    Magnetic resonance imaging (MRI) and metabolic nuclear magnetic resonance (NMR) spectroscopy are clinically available but have had little application in the quantification of experimental lung injury. There is a growing and unfulfilled need for predictive animal models that can improve our understanding of disease pathogenesis and therapeutic intervention. Integration of MRI and NMR could extend the application of experimental data into the clinical setting. This study investigated the ability of MRI and metabolic NMR to detect and quantify inflammation-mediated lung injury. Pulmonary inflammation was induced in male B6C3F1 mice by intratracheal administration of IL-1β and TNF-α under isoflurane anesthesia. Mice underwent MRI at 2, 4, 6, and 24 h after dosing. At 6 and 24 h lungs were harvested for metabolic NMR analysis. Data acquired from IL-1β+TNF-α-treated animals were compared with saline-treated control mice. The hyperintense-to-total lung volume (HTLV) ratio derived from MRI was higher in IL-1β+TNF-α-treated mice compared with control at 2, 4, and 6 h but returned to control levels by 24 h. The ability of MRI to detect pulmonary inflammation was confirmed by the association between HTLV ratio and histological and pathological end points. Principal component analysis of NMR-detectable metabolites also showed a temporal pattern for which energy metabolism-based biomarkers were identified. These data demonstrate that both MRI and metabolic NMR have utility in the detection and quantification of inflammation-mediated lung injury. Integration of these clinically available techniques into experimental models of lung injury could improve the translation of basic science knowledge and information to the clinic. PMID:18441091

  8. Alveolar air-tissue interface and nuclear magnetic resonance behavior of the lung

    NASA Astrophysics Data System (ADS)

    Cutillo, Antonio G.; Ailion, David C.; Ganesan, Krishnamurthy; Morris, Alan H.; Durney, Carl H.

    1995-05-01

    The nuclear magnetic resonance (NMR) properties of lung are markedly affected by the alveolar air-tissue interface, which produces internal magnetic field inhomogeneity because of the different magnetic susceptibilities of air and water. This internal magnetic field inhomogeneity results in a marked shortening of the free induction decay (FID) (in the time domain) and in inhomogeneous NMR line broadening (in the frequency domain). The signal loss due to internal magnetic field inhomogeneity can be measured as the difference Δ between the spin-echo signals obtained using temporally symmetric and asymmetric spin-echo sequences; the degree of asymmetry of the asymmetric sequence is characterized by the asymmetry time τa. In accordance with predictions based on the analysis of theoretical models, experiments in excised rat lungs (studied at various inflation levels) have shown that Δ depends on τa and is very low in degassed lungs. When measured at τa equals 6 ms, the difference signal (Δ6ms) increases markedly with alveolar opening but does not vary significantly during the rest of the inflation-deflation cycle. In edematous (oleic acid-injured) lungs, the values of Δ6ms measured at low inflation levels are significantly below those observed in normal lungs. These results suggest that Δ6ms is very sensitive to alveolar recruitment and relatively insensitive to alveolar distension. Therefore, measurements of Δ6ms may provide a means of assessing the relative contributions of these two factors to the pressure-volume behavior of lung. Such measurements may contribute to the characterization of pulmonary edema (for example, by detecting the loss of alveolar air-tissue interface due to alveolar flooding, by differentiating interstitial from alveolar pulmonary edema, and by assessing the effects of positive airway pressures). NMR lineshape measurements can also provide valuable information regarding lung geometry and the characterization of pulmonary edema.

  9. Comparative Definitions for Moderate-Severe Ischemia in Stress Nuclear, Echocardiography, and Magnetic Resonance Imaging

    PubMed Central

    Shaw, Leslee J.; Berman, Daniel S.; Picard, Michael H.; Friedrich, Matthias G.; Kwong, Raymond Y.; Stone, Gregg W.; Senior, Roxy; Min, James K.; Hachamovitch, Rory; Scherrer-Crosbie, Marielle; Mieres, Jennifer H.; Marwick, Thomas H.; Phillips, Lawrence M.; Chaudhry, Farooq A.; Pellikka, Patricia A.; Slomka, Piotr; Arai, Andrew E.; Iskandrian, Ami E.; Bateman, Timothy M.; Heller, Gary V.; Miller, Todd D.; Nagel, Eike; Goyal, Abhinav; Borges-Neto, Salvador; Boden, William E.; Reynolds, Harmony R.; Hochman, Judith S.; Maron, David J.; Douglas, Pamela S.

    2014-01-01

    The lack of standardized reporting of the magnitude of ischemia on noninvasive imaging contributes to variability in translating the severity of ischemia across stress imaging modalities. We identified the risk of coronary artery disease (CAD) death or myocardial infarction (MI) associated with ≥10% ischemic myocardium on stress nuclear imaging as the risk threshold for stress echocardiography and cardiac magnetic resonance. A narrative review revealed that ≥10% ischemic myocardium on stress nuclear imaging was associated with a median rate of CAD death or MI of 4.9%/year (interquartile range: 3.75% to 5.3%). For stress echocardiography, ≥3 newly dysfunctional segments portend a median rate of CAD death or MI of 4.5%/year (interquartile range: 3.8% to 5.9%). Although imprecisely delineated, moderate-severe ischemia on cardiac magnetic resonance may be indicated by ≥4 of 32 stress perfusion defects or ≥3 dobutamine-induced dysfunctional segments. Risk-based thresholds can define equivalent amounts of ischemia across the stress imaging modalities, which will help to translate a common understanding of patient risk on which to guide subsequent management decisions. PMID:24925328

  10. Nanoscale β-nuclear magnetic resonance depth imaging of topological insulators

    PubMed Central

    Koumoulis, Dimitrios; Morris, Gerald D.; He, Liang; Kou, Xufeng; King, Danny; Wang, Dong; Hossain, Masrur D.; Wang, Kang L.; Fiete, Gregory A.; Kanatzidis, Mercouri G.; Bouchard, Louis-S.

    2015-01-01

    Considerable evidence suggests that variations in the properties of topological insulators (TIs) at the nanoscale and at interfaces can strongly affect the physics of topological materials. Therefore, a detailed understanding of surface states and interface coupling is crucial to the search for and applications of new topological phases of matter. Currently, no methods can provide depth profiling near surfaces or at interfaces of topologically inequivalent materials. Such a method could advance the study of interactions. Herein, we present a noninvasive depth-profiling technique based on β-detected NMR (β-NMR) spectroscopy of radioactive 8Li+ ions that can provide “one-dimensional imaging” in films of fixed thickness and generates nanoscale views of the electronic wavefunctions and magnetic order at topological surfaces and interfaces. By mapping the 8Li nuclear resonance near the surface and 10-nm deep into the bulk of pure and Cr-doped bismuth antimony telluride films, we provide signatures related to the TI properties and their topological nontrivial characteristics that affect the electron–nuclear hyperfine field, the metallic shift, and magnetic order. These nanoscale variations in β-NMR parameters reflect the unconventional properties of the topological materials under study, and understanding the role of heterogeneities is expected to lead to the discovery of novel phenomena involving quantum materials. PMID:26124141

  11. Noise suppression for the differential detection in nuclear magnetic resonance gyroscope

    NASA Astrophysics Data System (ADS)

    Yang, Dan; Zhou, Binquan; Chen, LinLin; Jia, YuChen; Lu, QiLin

    2017-10-01

    The nuclear magnetic resonance gyroscope is based on spin-exchange optical pumping of noble gases to detect and measure the angular velocity of the carrier, but it would be challenging to measure the precession signal of noble gas nuclei directly. To solve the problem, the primary detection method utilizes alkali atoms, the precession of nuclear magnetization modulates the alkali atoms at the Larmor frequency of nuclei, relatively speaking, and it is easier to detect the precession signal of alkali atoms. The precession frequency of alkali atoms is detected by the rotation angle of linearly polarized probe light; and differential detection method is commonly used in NMRG in order to detect the linearly polarized light rotation angle. Thus, the detection accuracy of differential detection system will affect the sensitivity of the NMRG. For the purpose of further improvement of the sensitivity level of the NMRG, this paper focuses on the aspects of signal detection, and aims to do an error analysis as well as an experimental research of the linearly light rotation angle detection. Through the theoretical analysis and the experimental illustration, we found that the extinction ratio σ2 and DC bias are the factors that will produce detective noise in the differential detection method.

  12. Structural Studies of MS2 Bacteriophage Virus Particle Disassembly by Nuclear Magnetic Resonance Relaxation Measurements

    PubMed Central

    Anobom, C. D.; Albuquerque, S. C.; Albernaz, F. P.; Oliveira, A. C.; Silva, J. L.; Peabody, D. S.; Valente, A. P.; Almeida, F. C. L.

    2003-01-01

    In this article we studied, by nuclear magnetic resonance relaxation measurements, the disassembly of a virus particle—the MS2 bacteriophage. MS2 is one of the single-stranded RNA bacteriophages that infect Escherichia coli. At pH 4.5, the phage turns to a metastable state, as is indicated by an increase in the observed nuclear magnetic resonance signal intensity upon decreasing the pH from 7.0 to 4.5. Steady-state fluorescence and circular dichroism spectra at pH 4.5 show that the difference in conformation and secondary structure is not pronounced if compared with the phage at pH 7.0. At pH 4.5, two-dimensional 15N-1H heteronuclear multiple quantum coherence (HMQC) spectrum shows ∼40 crosspeaks, corresponding to the most mobile residues of MS2 coat protein at pH 4.5. The 15N linewidth is ∼30 Hz, which is consistent with an intermediate with a rotational relaxation time of 100 ns. The average spin lattice relaxation time (T1) of the mobile residues was measured at different temperatures, clearly distinguishing between the dimer and the equilibrium intermediate. The results show, for the first time, the presence of intermediates in the process of dissociation of the MS2 bacteriophage. PMID:12770895

  13. Nuclear Magnetic Dipole and Electric Quadrupole Moments: Their Measurement and Tabulation as Accessible Data

    SciTech Connect

    Stone, N. J., E-mail: n.stone@physics.ox.ac.uk

    The most recent tabulations of nuclear magnetic dipole and electric quadrupole moments have been prepared and published by the Nuclear Data Section of the IAEA, Vienna [N. J. Stone, Report No. INDC(NDS)-0650 (2013); Report No. INDC(NDS)-0658 (2014)]. The first of these is a table of recommended quadrupole moments for all isotopes in which all experimental results are made consistent with a limited number of adopted standards for each element; the second is a combined listing of all measurements of both moments. Both tables cover all isotopes and energy levels. In this paper, the considerations relevant to the preparation of bothmore » tables are described, together with observations as to the importance and (where appropriate) application of necessary corrections to achieve the “best” values. Some discussion of experimental methods is included with emphasis on their precision. The aim of the published quadrupole moment table is to provide a standard reference in which the value given for each moment is the best available and for which full provenance is given. A table of recommended magnetic dipole moments is in preparation, with the same objective in view.« less

  14. Monitoring lactic acid production during milk fermentation by in situ quantitative proton nuclear magnetic resonance spectroscopy.

    PubMed

    Bouteille, R; Gaudet, M; Lecanu, B; This, H

    2013-04-01

    When fermenting milk, lactic bacteria convert part of α- and β-lactoses into d- and l- lactic acids, causing a pH decrease responsible for casein coagulation. Lactic acid monitoring during fermentation is essential for the control of dairy gel textural and organoleptic properties, and is a way to evaluate strain efficiency. Currently, titrations are used to follow the quantity of acids formed during jellification of milk but they are not specific to lactic acid. An analytical method without the use of any reagent was investigated to quantify lactic acid during milk fermentation: in situ quantitative proton nuclear magnetic resonance spectroscopy. Two methods using in situ quantitative proton nuclear magnetic resonance spectroscopy were compared: (1) d- and l-lactic acids content determination, using the resonance of their methyl protons, showing an increase from 2.06 ± 0.02 to 8.16 ± 0.74 g/L during 240 min of fermentation; and (2) the determination of the α- and β-lactoses content, decreasing from 42.68 ± 0.02 to 30.76 ± 1.75 g/L for the same fermentation duration. The ratio between the molar concentrations of produced lactic acids and consumed lactoses enabled cross-validation, as the value (2.02 ± 0.18) is consistent with lactic acid bacteria metabolism. Copyright © 2013 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

  15. Improved nuclear magnetic resonance apparatus having semitoroidal rf coil for use in topical NMR and NMR imaging

    DOEpatents

    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.

  16. Gd(III)-Gd(III) EPR distance measurements--the range of accessible distances and the impact of zero field splitting.

    PubMed

    Dalaloyan, Arina; Qi, Mian; Ruthstein, Sharon; Vega, Shimon; Godt, Adelheid; Feintuch, Akiva; Goldfarb, Daniella

    2015-07-28

    Gd(III) complexes have emerged as spin labels for distance determination in biomolecules through double-electron-electron resonance (DEER) measurements at high fields. For data analysis, the standard approach developed for a pair of weakly coupled spins with S = 1/2 was applied, ignoring the actual properties of Gd(III) ions, i.e. S = 7/2 and ZFS (zero field splitting) ≠ 0. The present study reports on a careful investigation on the consequences of this approach, together with the range of distances accessible by DEER with Gd(III) complexes as spin labels. The experiments were performed on a series of specifically designed and synthesized Gd-rulers (Gd-PyMTA-spacer-Gd-PyMTA) covering Gd-Gd distances of 2-8 nm. These were dissolved in D2O-glycerol-d8 (0.03-0.10 mM solutions) which is the solvent used for the corresponding experiments on biomolecules. Q- and W-band DEER measurements, followed by data analysis using the standard data analysis approach, used for S = 1/2 pairs gave the distance-distribution curves, of which the absolute maxima agreed very well with the expected distances. However, in the case of the short distances of 2.1 and 2.9 nm, the distance distributions revealed additional peaks. These are a consequence of neglecting the pseudo-secular term in the dipolar Hamiltonian during the data analysis, as is outlined in a theoretical treatment. At distances of 3.4 nm and above, disregarding the pseudo-secular term leads to a broadening of a maximum of 0.4 nm of the distance-distribution curves at half height. Overall, the distances of up to 8.3 nm were determined, and the long evolution time of 16 μs at 10 K indicates that a distance of up to 9.4 nm can be accessed. A large distribution of the ZFS parameter, D, as is found for most Gd(III) complexes in a frozen solution, is crucial for the application of Gd(III) complexes as spin labels for distance determination via Gd(III)-Gd(III) DEER, especially for short distances. The larger ZFS of Gd-PyMTA, in

  17. Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.

    PubMed

    Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Kitagawa, Masahiro; Takui, Takeji

    2011-04-21

    Spin-orbit and spin-spin contributions to the zero-field splitting (ZFS) tensors (D tensors) of spin-triplet phenyl-, naphthyl-, and anthryl-nitrenes in their ground state are investigated by quantum chemical calculations, focusing on the effects of the ring size and substituted position of nitrene on the D tensor. A hybrid CASSCF/MRMP2 approach to the spin-orbit term of the D tensor (D(SO) tensor), which was recently proposed by us, has shown that the spin-orbit contribution to the entire D value, termed the ZFS parameter or fine-structure constant, is about 10% in all the arylnitrenes under study and less depends on the size and connectivity of the aryl groups. Order of the absolute values for D(SO) can be explained by the perturbation on the energy level and spatial distributions of π-SOMO through the orbital interaction between SOMO of the nitrene moiety and frontier orbitals of the aryl scaffolds. Spin-spin contribution to the D tensor (D(SS) tensor) has been calculated in terms of the McWeeny-Mizuno equation with the DFT/EPR-II spin densities. The D(SS) value calculated with the RO-B3LYP spin density agrees well with the D(Exptl) -D(SO) reference value in phenylnitrene, but agreement with the reference value gradually becomes worse as the D value decreases. Exchange-correlation functional dependence on the D(SS) tensor has been explored with standard 23 exchange-correlation functionals in both RO- and U-DFT methodologies, and the RO-HCTH/407 method gives the best agreement with the D(Exptl) -D(SO) reference value. Significant exchange-correlation functional dependence is observed in spin-delocalized systems such as 9-anthrylnitrene (6). By employing the hybrid CASSCF/MRMP2 approach and the McWeeny-Mizuno equation combined with the RO-HCTH/407/EPR-II//U-HCTH/407/6-31G* spin densities for D(SO) and D(SS), respectively, a quantitative agreement with the experiment is achieved with errors less than 10% in all the arylnitrenes under study. Guidelines to the

  18. Angstrom-Resolution Magnetic Resonance Imaging of Single Molecules via Wave-Function Fingerprints of Nuclear Spins

    NASA Astrophysics Data System (ADS)

    Ma, Wen-Long; Liu, Ren-Bao

    2016-08-01

    Single-molecule sensitivity of nuclear magnetic resonance (NMR) and angstrom resolution of magnetic resonance imaging (MRI) are the highest challenges in magnetic microscopy. Recent development in dynamical-decoupling- (DD) enhanced diamond quantum sensing has enabled single-nucleus NMR and nanoscale NMR. Similar to conventional NMR and MRI, current DD-based quantum sensing utilizes the "frequency fingerprints" of target nuclear spins. The frequency fingerprints by their nature cannot resolve different nuclear spins that have the same noise frequency or differentiate different types of correlations in nuclear-spin clusters, which limit the resolution of single-molecule MRI. Here we show that this limitation can be overcome by using "wave-function fingerprints" of target nuclear spins, which is much more sensitive than the frequency fingerprints to the weak hyperfine interaction between the targets and a sensor under resonant DD control. We demonstrate a scheme of angstrom-resolution MRI that is capable of counting and individually localizing single nuclear spins of the same frequency and characterizing the correlations in nuclear-spin clusters. A nitrogen-vacancy-center spin sensor near a diamond surface, provided that the coherence time is improved by surface engineering in the near future, may be employed to determine with angstrom resolution the positions and conformation of single molecules that are isotope labeled. The scheme in this work offers an approach to breaking the resolution limit set by the "frequency gradients" in conventional MRI and to reaching the angstrom-scale resolution.

  19. Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques.

    PubMed

    Singh, Gurpreet; Mohanty, B P; Saini, G S S

    2016-02-15

    Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. Nuclear magnetic resonance diffusion pore imaging: Experimental phase detection by double diffusion encoding

    NASA Astrophysics Data System (ADS)

    Demberg, Kerstin; Laun, Frederik Bernd; Windschuh, Johannes; Umathum, Reiner; Bachert, Peter; Kuder, Tristan Anselm

    2017-02-01

    Diffusion pore imaging is an extension of diffusion-weighted nuclear magnetic resonance imaging enabling the direct measurement of the shape of arbitrarily formed, closed pores by probing diffusion restrictions using the motion of spin-bearing particles. Examples of such pores comprise cells in biological tissue or oil containing cavities in porous rocks. All pores contained in the measurement volume contribute to one reconstructed image, which reduces the problem of vanishing signal at increasing resolution present in conventional magnetic resonance imaging. It has been previously experimentally demonstrated that pore imaging using a combination of a long and a narrow magnetic field gradient pulse is feasible. In this work, an experimental verification is presented showing that pores can be imaged using short gradient pulses only. Experiments were carried out using hyperpolarized xenon gas in well-defined pores. The phase required for pore image reconstruction was retrieved from double diffusion encoded (DDE) measurements, while the magnitude could either be obtained from DDE signals or classical diffusion measurements with single encoding. The occurring image artifacts caused by restrictions of the gradient system, insufficient diffusion time, and by the phase reconstruction approach were investigated. Employing short gradient pulses only is advantageous compared to the initial long-narrow approach due to a more flexible sequence design when omitting the long gradient and due to faster convergence to the diffusion long-time limit, which may enable application to larger pores.

  1. Nuclear magnetic resonance signal dynamics of liquids in the presence of distant dipolar fields, revisited

    PubMed Central

    Barros, Wilson; Gochberg, Daniel F.; Gore, John C.

    2009-01-01

    The description of the nuclear magnetic resonance magnetization dynamics in the presence of long-range dipolar interactions, which is based upon approximate solutions of Bloch–Torrey equations including the effect of a distant dipolar field, has been revisited. New experiments show that approximate analytic solutions have a broader regime of validity as well as dependencies on pulse-sequence parameters that seem to have been overlooked. In order to explain these experimental results, we developed a new method consisting of calculating the magnetization via an iterative formalism where both diffusion and distant dipolar field contributions are treated as integral operators incorporated into the Bloch–Torrey equations. The solution can be organized as a perturbative series, whereby access to higher order terms allows one to set better boundaries on validity regimes for analytic first-order approximations. Finally, the method legitimizes the use of simple analytic first-order approximations under less demanding experimental conditions, it predicts new pulse-sequence parameter dependencies for the range of validity, and clarifies weak points in previous calculations. PMID:19425789

  2. Diamond nitrogen vacancy electronic and nuclear spin-state anti-crossings under weak transverse magnetic fields

    NASA Astrophysics Data System (ADS)

    Clevenson, Hannah; Chen, Edward; Dolde, Florian; Teale, Carson; Englund, Dirk; Braje, Danielle

    2016-05-01

    We report on detailed studies of electronic and nuclear spin states in the diamond nitrogen vacancy (NV) center under moderate transverse magnetic fields. We numerically predict and experimentally verify a previously unobserved NV ground state hyperfine anti-crossing occurring at magnetic bias fields as low as tens of Gauss - two orders of magnitude lower than previously reported hyperfine anti-crossings at ~ 510 G and ~ 1000 G axial magnetic fields. We then discuss how this regime can be optimized for magnetometry and other sensing applications and propose a method for how the nitrogen-vacancy ground state Hamiltonian can be manipulated by small transverse magnetic fields to polarize the nuclear spin state. Acknowlegement: The Lincoln Laboratory portion of this work is sponsored by the Assistant Secretary of Defense for Research & Engineering under Air Force Contract #FA8721-05-C-0002. Opinions, interpretations, conclusions and recommendations are those of the authors and are not necessarily endorsed by the United States Government.

  3. Development of Selective Excitation Methods in Nuclear Magnetic Resonance: Investigation of Hemoglobin Oxygenation in Erythrocytes Using Proton and Phosphorus -31 Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Fetler, Bayard Keith

    1993-01-01

    Nuclear magnetic resonance (NMR) offers a potential method for making measurements of the percent oxygenation of hemoglobin (Hb) in living tissue non-invasively. As a demonstration of the feasibility of such measurements, we measured the percent oxygenation of Hb in red blood cells (erythrocytes) using resonances in the proton-NMR (^1H-NMR) spectrum which are characteristic of oxyhemoglobin (oxy-Hb) and deoxyhemoglobin (deoxy-Hb), and are due to the unique magnetic properties of these molecules. To perform these measurements, we developed a new NMR method of selectively exciting signals in a region of interest with uniform phase and amplitude, while suppressing the signal of the water resonance. With this method, we are able to make exact calculations distinguishing between uniform phase excitation produced at large flip-angles using the non-linear properties of the Bloch equations, and uniform phase excitation produced at small flip-angles using asymmetric pulse excitation functions. We measured the percent oxygenation of three characteristic ^1H-NMR resonances of Hb: two from deoxy-Hb, originating from the N_delta H protons of histidine residue F8, which occur at different frequencies for the alpha and beta chains of Hb; and one from oxy-Hb, originating from the gamma_2 -CH_3 protons of valine residue E11. We performed experiments both on fresh erythrocytes and on erythrocytes depleted of 2,3-diphosphoglycerate (2,3-DPG), and found that oxygen is more tightly bound to Hb in the former case. In both fresh and 2,3-DPG-depleted samples, we found that: (i) from the deoxy-Hb marker resonances, there is a small but significant difference in the oxygen saturation between the alpha and beta chains; (ii) the decrease in the areas of the deoxy-Hb marker resonances correlates well with the increase in the percent oxygenation of Hb as measured optically; (iii) the area of the oxy-Hb marker resonance may be up to ~15% less than the optically measured Hb saturation. We are

  4. Mathematical Development and Computational Analysis of Harmonic Phase-Magnetic Resonance Imaging (HARP-MRI) Based on Bloch Nuclear Magnetic Resonance (NMR) Diffusion Model for Myocardial Motion.

    PubMed

    Dada, Michael O; Jayeoba, Babatunde; Awojoyogbe, Bamidele O; Uno, Uno E; Awe, Oluseyi E

    2017-09-13

    Harmonic Phase-Magnetic Resonance Imaging (HARP-MRI) is a tagged image analysis method that can measure myocardial motion and strain in near real-time and is considered a potential candidate to make magnetic resonance tagging clinically viable. However, analytical expressions of radially tagged transverse magnetization in polar coordinates (which is required to appropriately describe the shape of the heart) have not been explored because the physics required to directly connect myocardial deformation of tagged Nuclear Magnetic Resonance (NMR) transverse magnetization in polar geometry and the appropriate harmonic phase parameters are not yet available. The analytical solution of Bloch NMR diffusion equation in spherical geometry with appropriate spherical wave tagging function is important for proper analysis and monitoring of heart systolic and diastolic deformation with relevant boundary conditions. In this study, we applied Harmonic Phase MRI method to compute the difference between tagged and untagged NMR transverse magnetization based on the Bloch NMR diffusion equation and obtained radial wave tagging function for analysis of myocardial motion. The analytical solution of the Bloch NMR equations and the computational simulation of myocardial motion as developed in this study are intended to significantly improve healthcare for accurate diagnosis, prognosis and treatment of cardiovascular related deceases at the lowest cost because MRI scan is still one of the most expensive anywhere. The analysis is fundamental and significant because all Magnetic Resonance Imaging techniques are based on the Bloch NMR flow equations.

  5. Field dependence of the magnetic correlations of the frustrated magnet SrDy 2 O 4

    DOE PAGES

    Gauthier, N.; Fennell, A.; Prévost, B.; ...

    2017-05-30

    Tmore » he frustrated magnet SrDy 2 O 4 exhibits a field-induced phase with a magnetization plateau at 1 / 3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below ≈ 0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. he long-range ordered structure in field contrasts with the short-range order found at zero field, and is most likely reached through enhanced quantum fluctuations with increasing fields.« less

  6. Field dependence of the magnetic correlations of the frustrated magnet SrDy2O4

    NASA Astrophysics Data System (ADS)

    Gauthier, N.; Fennell, A.; Prévost, B.; Désilets-Benoit, A.; Dabkowska, H. A.; Zaharko, O.; Frontzek, M.; Sibille, R.; Bianchi, A. D.; Kenzelmann, M.

    2017-05-01

    The frustrated magnet SrDy2O4 exhibits a field-induced phase with a magnetization plateau at 1 /3 of the saturation value for magnetic fields applied along the b axis. We report here a neutron scattering study of the nature and symmetry of the magnetic order in this field-induced phase. Below T ≈0.5 K, there are strong hysteretic effects, and the order is short- or long-ranged for zero-field and field cooling, respectively. We find that the long-range ordered magnetic structure within the zigzag chains is identical to that expected for the one-dimensional axial next-nearest neighbor Ising (ANNNI) model in longitudinal fields. The long-range ordered structure in field contrasts with the short-range order found at zero field, and is probably reached through enhanced quantum fluctuations with increasing fields.

  7. Quantification of aquifer properties with surface nuclear magnetic resonance in the Platte River valley, central Nebraska, using a novel inversion method

    USGS Publications Warehouse

    Irons, Trevor P.; Hobza, Christopher M.; Steele, Gregory V.; Abraham, Jared D.; Cannia, James C.; Woodward, Duane D.

    2012-01-01

    Surface nuclear magnetic resonance, a noninvasive geophysical method, measures a signal directly related to the amount of water in the subsurface. This allows for low-cost quantitative estimates of hydraulic parameters. In practice, however, additional factors influence the signal, complicating interpretation. The U.S. Geological Survey, in cooperation with the Central Platte Natural Resources District, evaluated whether hydraulic parameters derived from surface nuclear magnetic resonance data could provide valuable input into groundwater models used for evaluating water-management practices. Two calibration sites in Dawson County, Nebraska, were chosen based on previous detailed hydrogeologic and geophysical investigations. At both sites, surface nuclear magnetic resonance data were collected, and derived parameters were compared with results from four constant-discharge aquifer tests previously conducted at those same sites. Additionally, borehole electromagnetic-induction flowmeter data were analyzed as a less-expensive surrogate for traditional aquifer tests. Building on recent work, a novel surface nuclear magnetic resonance modeling and inversion method was developed that incorporates electrical conductivity and effects due to magnetic-field inhomogeneities, both of which can have a substantial impact on the data. After comparing surface nuclear magnetic resonance inversions at the two calibration sites, the nuclear magnetic-resonance-derived parameters were compared with previously performed aquifer tests in the Central Platte Natural Resources District. This comparison served as a blind test for the developed method. The nuclear magnetic-resonance-derived aquifer parameters were in agreement with results of aquifer tests where the environmental noise allowed data collection and the aquifer test zones overlapped with the surface nuclear magnetic resonance testing. In some cases, the previously performed aquifer tests were not designed fully to characterize

  8. Size-dependent magnetic anisotropy of PEG coated Fe3O4 nanoparticles; comparing two magnetization methods

    NASA Astrophysics Data System (ADS)

    Nayek, C.; Manna, K.; Imam, A. A.; Alqasrawi, A. Y.; Obaidat, I. M.

    2018-02-01

    Understanding the size dependent magnetic anisotropy of iron oxide nanoparticles is essential for the successful application of these nanoparticles in several technological and medical fields. PEG-coated iron oxide (Fe3O4) nanoparticles with core diameters of 12 nm, 15 nm, and 16 nm were synthesized by the usual co-precipitation method. The morphology and structure of the nanoparticles were investigated using transmission electron microscopy (TEM), high resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), and X-ray diffraction (XRD). Magnetic measurements were conducted using a SQUID. The effective magnetic anisotropy was calculated using two methods from the magnetization measurements. In the first method the zero-field-cooled magnetization versus temperature measurements were used at several applied magnetic fields. In the second method we used the temperature-dependent coercivity curves obtained from the zero-field-cooled magnetization versus magnetic field hysteresis loops. The role of the applied magnetic field on the effective magnetic anisotropy, calculated form the zero-field-cooled magnetization versus temperature measurements, was revealed. The size dependence of the effective magnetic anisotropy constant Keff obtained by the two methods are compared and discussed.

  9. DESIGN AND INSTRUMENTATION OF A POUND-WATKINS NUCLEAR MAGNETIC-RESONANCE SPECTROMETER

    SciTech Connect

    Geiger, F.E. Jr.

    Problems of instrumentation of a Pound-Watkins nuclear magnetic- resonance spectrometer were investigated. Experimertal data were collected for the sensitivity of the os cillator to a signal from a Watkins calibrator as a function of modulation frequencies from 30 cps to 5 kc and rf tank voltsges from 0.05 to 0.7v/sub rms/. The results confirm Watkins" oscillator theory. An expression was derived for the amount of frequency modulation of the rf oscillator by the Watkins calibrator. For representative values of rf circuit components, this frequency modulation is roughly 0.5 cps at 10 Mc. The rf sample probes constructed for this projectmore » are almost free of modulation pickup in modulation fields as high as 23.5 oersteds (280 cps) and a steady field of 7000 oersteds. (auth)« less

  10. Spectral implementation of some quantum algorithms by one- and two-dimensional nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Das, Ranabir; Kumar, Anil

    2004-10-01

    Quantum information processing has been effectively demonstrated on a small number of qubits by nuclear magnetic resonance. An important subroutine in any computing is the readout of the output. "Spectral implementation" originally suggested by Z. L. Madi, R. Bruschweiler, and R. R. Ernst [J. Chem. Phys. 109, 10603 (1999)], provides an elegant method of readout with the use of an extra "observer" qubit. At the end of computation, detection of the observer qubit provides the output via the multiplet structure of its spectrum. In spectral implementation by two-dimensional experiment the observer qubit retains the memory of input state during computation, thereby providing correlated information on input and output, in the same spectrum. Spectral implementation of Grover's search algorithm, approximate quantum counting, a modified version of Berstein-Vazirani problem, and Hogg's algorithm are demonstrated here in three- and four-qubit systems.

  11. Information flow and protein dynamics: the interplay between nuclear magnetic resonance spectroscopy and molecular dynamics simulations

    PubMed Central

    Pastor, Nina; Amero, Carlos

    2015-01-01

    Proteins participate in information pathways in cells, both as links in the chain of signals, and as the ultimate effectors. Upon ligand binding, proteins undergo conformation and motion changes, which can be sensed by the following link in the chain of information. Nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations represent powerful tools for examining the time-dependent function of biological molecules. The recent advances in NMR and the availability of faster computers have opened the door to more detailed analyses of structure, dynamics, and interactions. Here we briefly describe the recent applications that allow NMR spectroscopy and MD simulations to offer unique insight into the basic motions that underlie information transfer within and between cells. PMID:25999971

  12. Quantitative determination of dimethylaminoethanol in cosmetic formulations by nuclear magnetic resonance spectroscopy.

    PubMed

    Batista, Ivani Aparecida Soares de Andrade; Gonçalves, Maria Inês de Almeida; Singh, Anil Kumar; Hackmann, Erika Rosa Maria Kedor; Santoro, Maria Inês Rocha Miritello

    2008-01-01

    A nuclear magnetic resonance (NMR) spectroscopic method was validated for the quantitative determination of dimethylaminoethanol (DMAE) in cosmetic formulations. The linearity in the range from 0.5000 to 1.5000 g (DMAE salt/mass maleic acid) presents a correlation coefficient > 0.99 for all DMAE salts. The repeatability (intraday), expressed as relative standard deviation, ranged from 1.08 to 1.44% for samples and 1.31 to 1.88% for raw materials. The detection limit and quantitation limit were 0.0017 and 0.0051 g for DMAE, 0.0018 and 0.0054 g for DMAE bitartrate, and 0.0023 and 0.0071 g for DMAE acetamidobenzoate, respectively. The proposed method is simple, precise, and accurate and can be used in the quality control of raw materials and cosmetic gels containing these compounds as active substances.

  13. (39)K nuclear magnetic resonance and a mathematical model of K(+) transport in human erythrocytes.

    PubMed

    Maher, Anthony D; Chapman, Bogdan E; Kuchel, Philip W

    2006-04-01

    (39)K nuclear magnetic resonance was used to measure the efflux of K(+) from suspensions of human erythrocytes [red blood cells (RBCs)], that occurred in response to the calcium ionophore, A23187 and calcium ions; the latter activate the Gárdos channel. Signals from the intra- and extracellular populations of (39)K(+) were selected on the basis of their longitudinal relaxation times, T (1), by using an inversion- recovery pulse sequence with the mixing time, tau(1), chosen to null one or other of the signals. Changes in RBC volume consequent upon efflux of the ions also changed the T (1) values so a new theory was implemented to obviate a potential artefact in the data analysis. The velocity of the K(+) efflux mediated by the Gárdos channel was 1.19+/-0.40 mmol (L RBC)(-1) min(-1) at 37 degrees C.

  14. Enabling surface nuclear magnetic resonance at high-noise environments using a pre-polarization pulse

    NASA Astrophysics Data System (ADS)

    Lin, Tingting; Yang, Yujing; Teng, Fei; Müller-Petke, Mike

    2018-02-01

    The technique of surface nuclear magnetic resonance (SNMR) has been widely used for hydrological investigations in recent years. Unfortunately, the detected SNMR signals are limited to tens of nanovolts and are thus susceptible to environmental noise. While pre-polarization pulses to enhance the detected signal amplitudes are common in laboratory applications, SNMR field testing has only utilized excitation pulses until now. In conducting measurements in China, we demonstrate that adding a pre-polarization field to the SNMR pulse sequence is feasible and allows for the reliable detection of SNMR signals in noisy scenarios that otherwise prohibit signal detection. We introduce a forward modelling for pre-polarization using SNMR and present a three-layer model obtained from inverse modelling that satisfies the observed data from the field experiment. We expect this development to open up new applications for SNMR technology, especially in high-noise level places, such as active mines.

  15. Disordered nuclear pasta, magnetic field decay, and crust cooling in neutron stars

    NASA Astrophysics Data System (ADS)

    Horowitz, C. J.; Berry, D. K.; Briggs, C. M.; Caplan, M. E.; Cumming, A.; Schneider, A. S.

    2015-04-01

    Nuclear pasta, with non-spherical shapes, is expected near the base of the crust in neutron stars. Large scale molecular dynamics simulations of pasta show long lived topological defects that could increase electron scattering and reduce both the thermal and electrical conductivities. We model a possible low conductivity pasta layer by increasing an impurity parameter Qimp. Predictions of light curves for the low mass X-ray binary MXB 1659-29, assuming a large Qimp, find continued late time cooling that is consistent with Chandra observations. The electrical and thermal conductivities are likely related. Therefore observations of late time crust cooling can provide insight on the electrical conductivity and the possible decay of neutron star magnetic fields (assuming these are supported by currents in the crust). This research was supported in part by DOE Grants DE-FG02-87ER40365 (Indiana University) and DE-SC0008808 (NUCLEI SciDAC Collaboration).

  16. Disordered Nuclear Pasta, Magnetic Field Decay, and Crust Cooling in Neutron Stars

    NASA Astrophysics Data System (ADS)

    Horowitz, C. J.; Berry, D. K.; Briggs, C. M.; Caplan, M. E.; Cumming, A.; Schneider, A. S.

    2015-01-01

    Nuclear pasta, with nonspherical shapes, is expected near the base of the crust in neutron stars. Large-scale molecular dynamics simulations of pasta show long lived topological defects that could increase electron scattering and reduce both the thermal and electrical conductivities. We model a possible low-conductivity pasta layer by increasing an impurity parameter Qimp . Predictions of light curves for the low-mass x-ray binary MXB 1659-29, assuming a large Qimp, find continued late time cooling that is consistent with Chandra observations. The electrical and thermal conductivities are likely related. Therefore, observations of late time crust cooling can provide insight on the electrical conductivity and the possible decay of neutron star magnetic fields (assuming these are supported by currents in the crust).

  17. Ethanol determination in frozen fruit pulps: an application of quantitative nuclear magnetic resonance.

    PubMed

    da Silva Nunes, Wilian; de Oliveira, Caroline Silva; Alcantara, Glaucia Braz

    2016-04-01

    This study reports the chemical composition of five types of industrial frozen fruit pulps (acerola, cashew, grape, passion fruit and pineapple fruit pulps) and compares them with homemade pulps at two different stages of ripening. The fruit pulps were characterized by analyzing their metabolic profiles and determining their ethanol content using quantitative Nuclear Magnetic Resonance (qNMR). In addition, principal component analysis (PCA) was applied to extract more information from the NMR data. We detected ethanol in all industrial and homemade pulps; and acetic acid in cashew, grape and passion fruit industrial and homemade pulps. The ethanol content in some industrial pulps is above the level recommended by regulatory agencies and is near the levels of some post-ripened homemade pulps. This study demonstrates that qNMR can be used to rapidly detect ethanol content in frozen fruit pulps and food derivatives. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

  18. Tracking thermal degradation on passion fruit juice through Nuclear Magnetic Resonance and chemometrics.

    PubMed

    Soares, Marcia Valeria L; Alves Filho, Elenilson G; Silva, Lorena Mara A; Novotny, Etelvino Henrique; Canuto, Kirley Marques; Wurlitzer, Nedio Jair; Narain, Narendra; de Brito, Edy Sousa

    2017-03-15

    Thermal food processing mainly aims to control microorganism in order to extend its shelf life. However, it may induce chemical and nutritional changes in foodstuff. The Nuclear Magnetic Resonance (NMR) coupled to multivariate analysis was used to evaluate the effect of different thermal processing conditions (85 and 140°C for 4; 15; 30; and 60s) on the passion fruit juice using an Armfield pasteurizer. Through this approach it was possible to identify the changes in the juice composition. The temperature and the time lead to a hydrolysis of the sucrose to glucose and fructose. Additionally, juice submitted to 140°C for 60s results in the degradation of the sucrose and the formation of 5-(hydroxymethyl)-2-furfural (HMF). Despite no novel chemical marker has been identified, the 1 H NMR chemometrics approach may contribute in the choice of the temperature and time to be employed in the juice processing. Copyright © 2016 Elsevier Ltd. All rights reserved.

  19. Nuclear magnetic resonance investigation of erythrocyte membranes in chronic myeloproliferative disorders.

    PubMed

    Morariu, V V; Petrov, L

    1986-07-01

    The temperature dependence of the apparent water diffusional exchange through erythrocyte membranes in cases of policitemia vera, chronic granulocytic leukemia and primary myelofibrosis was measured by using a nuclear magnetic resonance method in the presence of Mn2+. The thermal transition shifted to lower temperatures in all cases, regardless of the stage of the disease, suggesting a structural alteration of the membrane. The shift of transition indirectly suggests a lower penetration of the erythrocytes by Mn2+. The water exchange time at 37 degrees C also increased, mainly in the blast crisis; it seems to have a prognostic value of some clinical interest. No simple correlation of the water exchange and the following clinical investigations was observed: the white count, the percentage of promyelocites and myeloblasts, the sedimentation rate of blood, the osmotic fragility of erythrocytes, the total concentration of proteins, albumin and immunoglobulins, respectively, in plasma.

  20. Nature versus nurture: functional assessment of restoration effects on wetland services using Nuclear Magnetic Resonance Spectroscopy

    USGS Publications Warehouse

    Sundareshwar, P.V.; Richardson, C.J.; Gleason, R.A.; Pellechia, P.J.; Honomichl, S.

    2009-01-01

    Land-use change has altered the ability of wetlands to provide vital services such as nutrient retention. While compensatory practices attempt to restore degraded wetlands and their functions, it is difficult to evaluate the recovery of soil biogeochemical functions that are critical for restoration of ecosystem services. Using solution 31P Nuclear Magnetic Resonance Spectroscopy, we examined the chemical forms of phosphorus (P) in soils from wetlands located across a land-use gradient. We report that soil P diversity, a functional attribute, was lowest in farmland, and greatest in native wetlands. Soil P diversity increased with age of restoration, indicating restoration of biogeochemical function. The trend in soil P diversity was similar to documented trends in soil bacterial taxonomic composition but opposite that of soil bacterial diversity at our study sites. These findings provide insights into links between ecosystem structure and function and provide a tool for evaluating the success of ecosystem restoration efforts. Copyright 2009 by the American Geophysical Union.

  1. Nuclear Magnetic Resonance Identification of New Sulfonic Acid Metabolites of Chloroacetanilide Herbicides

    USGS Publications Warehouse

    Morton, M.D.; Walters, F.H.; Aga, D.S.; Thurman, E.M.; Larive, C.K.

    1997-01-01

    The detection of the sulfonic acid metabolites of the chloroacetanilide herbicides acetochlor, alachlor, butachlor, propachlor, and, more recently, metolachlor in surface and ground water suggests that a common mechanism for dechlorination exists via the glutathione conjugation pathway. The identification of these herbicides and their metabolites is important due to growing public awareness and concern about pesticide levels in drinking water. Although these herbicides are regulated, little is known about the fate of their metabolites in soil. The sulfonic acid metabolites were synthesized by reaction of the parent compounds with an excess of sodium sulfite. Acetochlor, alachlor, butachlor, metolachlor, and propachlor and their sulfonic acid metabolites were studied by nuclear magnetic resonance spectroscopy and fast atom bombardment mass spectrometry. This paper provides a direct method for the preparation and characterization of these compounds that will be useful in the analysis and study of chloracetanilide herbicides and their metabolites.

  2. NMR (Nuclear Magnetic Resonance) and macromolecular migration in a melt or in concentrated solutions

    NASA Technical Reports Server (NTRS)

    Addad, J. P. C.

    1983-01-01

    The purpose of this paper is to analyze the migration process of long polymer molecules in a melt or in concentrated solutions as it may be observed from the dynamics of the transverse magnetization of nuclear spins linked to these chains. The low frequency viscoelastic relaxation of polymer systems is known to be mainly controlled by the mechanism of dissociation of topological constraints excited on chains and which are called entanglements. This mechanism exhibits a strong dependence upon the chain molecular weight. These topological constraints also govern the diffusion process of polymer chains. So, the accurate description of the diffusion motion of a chain may be a convenient way to characterize disentanglement processes necessarily involved in any model proposed to explain viscoelastic effects.

  3. Disordered nuclear pasta, magnetic field decay, and crust cooling in neutron stars.

    PubMed

    Horowitz, C J; Berry, D K; Briggs, C M; Caplan, M E; Cumming, A; Schneider, A S

    2015-01-23

    Nuclear pasta, with nonspherical shapes, is expected near the base of the crust in neutron stars. Large-scale molecular dynamics simulations of pasta show long lived topological defects that could increase electron scattering and reduce both the thermal and electrical conductivities. We model a possible low-conductivity pasta layer by increasing an impurity parameter Q_{imp}. Predictions of light curves for the low-mass x-ray binary MXB 1659-29, assuming a large Q_{imp}, find continued late time cooling that is consistent with Chandra observations. The electrical and thermal conductivities are likely related. Therefore, observations of late time crust cooling can provide insight on the electrical conductivity and the possible decay of neutron star magnetic fields (assuming these are supported by currents in the crust).

  4. Application of Nuclear Magnetic Resonance and Hybrid Methods to Structure Determination of Complex Systems.

    PubMed

    Prischi, Filippo; Pastore, Annalisa

    2016-01-01

    The current main challenge of Structural Biology is to undertake the structure determination of increasingly complex systems in the attempt to better understand their biological function. As systems become more challenging, however, there is an increasing demand for the parallel use of more than one independent technique to allow pushing the frontiers of structure determination and, at the same time, obtaining independent structural validation. The combination of different Structural Biology methods has been named hybrid approaches. The aim of this review is to critically discuss the most recent examples and new developments that have allowed structure determination or experimentally-based modelling of various molecular complexes selecting them among those that combine the use of nuclear magnetic resonance and small angle scattering techniques. We provide a selective but focused account of some of the most exciting recent approaches and discuss their possible further developments.

  5. Is biomedical nuclear magnetic resonance limited by a revisitable paradigm in physics?

    PubMed

    de Certaines, J D

    2005-12-14

    The history of nuclear magnetic resonance (NMR) can be divided generally into two phases: before the Second World War, molecular beam methods made it possible to detect the whole set of spins. However, these methods were destructive for the sample and had a very low precision. The publications of F. Bloch and E. Purcell in 1946 opened up a second phase for NMR with the study of condensed matter, but at the expense of an enormous loss in theoretical sensitivity. During more than half a century, the method of Bloch and Purcell, based on inductive detection of the NMR signal, has allowed many developments in biomedicine. But, curiously, this severely constraining limitation on sensitivity has not been called into question during this half-century, as if the pioneers of the pre-war period had been forgotten.

  6. A low noise photoelectric signal acquisition system applying in nuclear magnetic resonance gyroscope

    NASA Astrophysics Data System (ADS)

    Lu, Qilin; Zhang, Xian; Zhao, Xinghua; Yang, Dan; Zhou, Binquan; Hu, Zhaohui

    2017-10-01

    The nuclear magnetic resonance gyroscope serves as a new generation of strong support for the development of high-tech weapons, it solves the core problem that limits the development of the long-playing seamless navigation and positioning. In the NMR gyroscope, the output signal with atomic precession frequency is detected by the probe light, the final crucial photoelectric signal of the probe light directly decides the quality of the gyro signal. But the output signal has high sensitivity, resolution and measurement accuracy for the photoelectric detection system. In order to detect the measured signal better, this paper proposed a weak photoelectric signal rapid acquisition system, which has high SNR and the frequency of responded signal is up to 100 KHz to let the weak output signal with high frequency of the NMR gyroscope can be detected better.

  7. Filtering techniques for efficient inversion of two-dimensional Nuclear Magnetic Resonance data

    NASA Astrophysics Data System (ADS)

    Bortolotti, V.; Brizi, L.; Fantazzini, P.; Landi, G.; Zama, F.

    2017-10-01

    The inversion of two-dimensional Nuclear Magnetic Resonance (NMR) data requires the solution of a first kind Fredholm integral equation with a two-dimensional tensor product kernel and lower bound constraints. For the solution of this ill-posed inverse problem, the recently presented 2DUPEN algorithm [V. Bortolotti et al., Inverse Problems, 33(1), 2016] uses multiparameter Tikhonov regularization with automatic choice of the regularization parameters. In this work, I2DUPEN, an improved version of 2DUPEN that implements Mean Windowing and Singular Value Decomposition filters, is deeply tested. The reconstruction problem with filtered data is formulated as a compressed weighted least squares problem with multi-parameter Tikhonov regularization. Results on synthetic and real 2D NMR data are presented with the main purpose to deeper analyze the separate and combined effects of these filtering techniques on the reconstructed 2D distribution.

  8. Soil humic-like organic compounds in prescribed fire emissions using nuclear magnetic resonance spectroscopy.

    PubMed

    Chalbot, M-C; Nikolich, G; Etyemezian, V; Dubois, D W; King, J; Shafer, D; Gamboa da Costa, G; Hinton, J F; Kavouras, I G

    2013-10-01

    Here we present the chemical characterization of the water-soluble organic carbon fraction of atmospheric aerosol collected during a prescribed fire burn in relation to soil organic matter and biomass combustion. Using nuclear magnetic resonance spectroscopy, we observed that humic-like substances in fire emissions have been associated with soil organic matter rather than biomass. Using a chemical mass balance model, we estimated that soil organic matter may contribute up to 41% of organic hydrogen and up to 27% of water-soluble organic carbon in fire emissions. Dust particles, when mixed with fresh combustion emissions, substantially enhances the atmospheric oxidative capacity, particle formation and microphysical properties of clouds influencing the climatic responses of atmospheric aeroso. Owing to the large emissions of combustion aerosol during fires, the release of dust particles from soil surfaces that are subjected to intense heating and shear stress has, so far, been lacking. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Basis for calculating cross sections for nuclear magnetic resonance spin-modulated polarized neutron scattering.

    PubMed

    Kotlarchyk, Michael; Thurston, George M

    2016-12-28

    In this work we study the potential for utilizing the scattering of polarized neutrons from nuclei whose spin has been modulated using nuclear magnetic resonance (NMR). From first principles, we present an in-depth development of the differential scattering cross sections that would arise in such measurements from a hypothetical target system containing nuclei with non-zero spins. In particular, we investigate the modulation of the polarized scattering cross sections following the application of radio frequency pulses that impart initial transverse rotations to selected sets of spin-1/2 nuclei. The long-term aim is to provide a foundational treatment of the scattering cross section associated with enhancing scattering signals from selected nuclei using NMR techniques, thus employing minimal chemical or isotopic alterations, so as to advance the knowledge of macromolecular or liquid structure.

  10. Nuclear magnetic resonance studies of pseudospin fluctuations in URu 2 Si 2

    DOE PAGES

    Shirer, K. R.; Haraldsen, J. T.; Dioguardi, A. P.; ...

    2013-09-26

    Here, we report 29Si nuclear magnetic resonance measurements in single crystals and aligned powders of URu 2Si 2 in the hidden order and paramagnetic phases. The spin-lattice relaxation data reveal evidence of pseudospin fluctuations of U moments in the paramagnetic phase. We find evidence for partial suppression of the density of states below 30 K and analyze the data in terms of a two-component spin-fermion model. We propose that this behavior is a realization of a pseudogap between the hidden-order transition T HO and 30 K. This behavior is then compared to other materials that demonstrate precursor fluctuations in amore » pseudogap regime above a ground state with long-range order.« less

  11. Iterative Development of an Application to Support Nuclear Magnetic Resonance Data Analysis of Proteins.

    PubMed

    Ellis, Heidi J C; Nowling, Ronald J; Vyas, Jay; Martyn, Timothy O; Gryk, Michael R

    2011-04-11

    The CONNecticut Joint University Research (CONNJUR) team is a group of biochemical and software engineering researchers at multiple institutions. The vision of the team is to develop a comprehensive application that integrates a variety of existing analysis tools with workflow and data management to support the process of protein structure determination using Nuclear Magnetic Resonance (NMR). The use of multiple disparate tools and lack of data management, currently the norm in NMR data processing, provides strong motivation for such an integrated environment. This manuscript briefly describes the domain of NMR as used for protein structure determination and explains the formation of the CONNJUR team and its operation in developing the CONNJUR application. The manuscript also describes the evolution of the CONNJUR application through four prototypes and describes the challenges faced while developing the CONNJUR application and how those challenges were met.

  12. Recrystallization inhibition in ice due to ice binding protein activity detected by nuclear magnetic resonance.

    PubMed

    Brown, Jennifer R; Seymour, Joseph D; Brox, Timothy I; Skidmore, Mark L; Wang, Chen; Christner, Brent C; Luo, Bing-Hao; Codd, Sarah L

    2014-09-01

    Liquid water present in polycrystalline ice at the interstices between ice crystals results in a network of liquid-filled veins and nodes within a solid ice matrix, making ice a low porosity porous media. Here we used nuclear magnetic resonance (NMR) relaxation and time dependent self-diffusion measurements developed for porous media applications to monitor three dimensional changes to the vein network in ices with and without a bacterial ice binding protein (IBP). Shorter effective diffusion distances were detected as a function of increased irreversible ice binding activity, indicating inhibition of ice recrystallization and persistent small crystal structure. The modification of ice structure by the IBP demonstrates a potential mechanism for the microorganism to enhance survivability in ice. These results highlight the potential of NMR techniques in evaluation of the impact of IBPs on vein network structure and recrystallization processes; information useful for continued development of ice-interacting proteins for biotechnology applications.

  13. Assessment of higher order structure comparability in therapeutic proteins using nuclear magnetic resonance spectroscopy.

    PubMed

    Amezcua, Carlos A; Szabo, Christina M

    2013-06-01

    In this work, we applied nuclear magnetic resonance (NMR) spectroscopy to rapidly assess higher order structure (HOS) comparability in protein samples. Using a variation of the NMR fingerprinting approach described by Panjwani et al. [2010. J Pharm Sci 99(8):3334-3342], three nonglycosylated proteins spanning a molecular weight range of 6.5-67 kDa were analyzed. A simple statistical method termed easy comparability of HOS by NMR (ECHOS-NMR) was developed. In this method, HOS similarity between two samples is measured via the correlation coefficient derived from linear regression analysis of binned NMR spectra. Applications of this method include HOS comparability assessment during new product development, manufacturing process changes, supplier changes, next-generation products, and the development of biosimilars to name just a few. We foresee ECHOS-NMR becoming a routine technique applied to comparability exercises used to complement data from other analytical techniques. Copyright © 2013 Wiley Periodicals, Inc.

  14. Powerful timing generator using mono-chip timers: An application to pulsed nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Saint-Jalmes, Hervé; Barjhoux, Yves

    1982-01-01

    We present a 10 line-7 MHz timing generator built on a single board around two LSI timer chips interfaced to a 16-bit microcomputer. Once programmed from the host computer, this device is able to generate elaborate logic sequences on its 10 output lines without further interventions from the CPU. Powerful architecture introduces new possibilities over conventional memory-based timing simulators and word generators. Loop control on a given sequence of events, loop nesting, and various logic combinations can easily be implemented through a software interface, using a symbolic command language. Typical applications of such a device range from development, emulation, and test of integrated circuits, circuit boards, and communication systems to pulse-controlled instrumentation (radar, ultrasonic systems). A particular application to a pulsed Nuclear Magnetic Resonance (NMR) spectrometer is presented, along with customization of the device for generating four-channel radio-frequency pulses and the necessary sequence for subsequent data acquisition.

  15. Time-Domain Nuclear Magnetic Resonance Investigation of Water Dynamics in Different Ginger Cultivars.

    PubMed

    Huang, Chongyang; Zhou, Qi; Gao, Shan; Bao, Qingjia; Chen, Fang; Liu, Chaoyang

    2016-01-20

    Different ginger cultivars may contain different nutritional and medicinal values. In this study, a time-domain nuclear magnetic resonance method was employed to study water dynamics in different ginger cultivars. Significant differences in transverse relaxation time T2 values assigned to the distribution of water in different parts of the plant were observed between Henan ginger and four other ginger cultivars. Ion concentration and metabolic analysis showed similar differences in Mn ion concentrations and organic solutes among the different ginger cultivars, respectively. On the basis of Pearson's correlation analysis, many organic solutes and 6-gingerol, the main active substance of ginger, exhibited significant correlations with water distribution as determined by NMR T2 relaxation, suggesting that the organic solute differences may impact water distribution. Our work demonstrates that low-field NMR relaxometry provides useful information about water dynamics in different ginger cultivars as affected by the presence of different organic solutes.

  16. Experimental implementation of heat-bath algorithmic cooling using solid-state nuclear magnetic resonance.

    PubMed

    Baugh, J; Moussa, O; Ryan, C A; Nayak, A; Laflamme, R

    2005-11-24

    The counter-intuitive properties of quantum mechanics have the potential to revolutionize information processing by enabling the development of efficient algorithms with no known classical counterparts. Harnessing this power requires the development of a set of building blocks, one of which is a method to initialize the set of quantum bits (qubits) to a known state. Additionally, fresh ancillary qubits must be available during the course of computation to achieve fault tolerance. In any physical system used to implement quantum computation, one must therefore be able to selectively and dynamically remove entropy from the part of the system that is to be mapped to qubits. One such method is an 'open-system' cooling protocol in which a subset of qubits can be brought into contact with an external system of large heat capacity. Theoretical efforts have led to an implementation-independent cooling procedure, namely heat-bath algorithmic cooling. These efforts have culminated with the proposal of an optimal algorithm, the partner-pairing algorithm, which was used to compute the physical limits of heat-bath algorithmic cooling. Here we report the experimental realization of multi-step cooling of a quantum system via heat-bath algorithmic cooling. The experiment was carried out using nuclear magnetic resonance of a solid-state ensemble three-qubit system. We demonstrate the repeated repolarization of a particular qubit to an effective spin-bath temperature, and alternating logical operations within the three-qubit subspace to ultimately cool a second qubit below this temperature. Demonstration of the control necessary for these operations represents an important step forward in the manipulation of solid-state nuclear magnetic resonance qubits.

  17. Pairwise additivity in the nuclear magnetic resonance interactions of atomic xenon.

    PubMed

    Hanni, Matti; Lantto, Perttu; Vaara, Juha

    2009-04-14

    Nuclear magnetic resonance (NMR) of atomic (129/131)Xe is used as a versatile probe of the structure and dynamics of various host materials, due to the sensitivity of the Xe NMR parameters to intermolecular interactions. The principles governing this sensitivity can be investigated using the prototypic system of interacting Xe atoms. In the pairwise additive approximation (PAA), the binary NMR chemical shift, nuclear quadrupole coupling (NQC), and spin-rotation (SR) curves for the xenon dimer are utilized for fast and efficient evaluation of the corresponding NMR tensors in small xenon clusters Xe(n) (n = 2-12). If accurate, the preparametrized PAA enables the analysis of the NMR properties of xenon clusters, condensed xenon phases, and xenon gas without having to resort to electronic structure calculations of instantaneous configurations for n > 2. The binary parameters for Xe(2) at different internuclear distances were obtained at the nonrelativistic Hartree-Fock level of theory. Quantum-chemical (QC) calculations at the corresponding level were used to obtain the NMR parameters of the Xe(n) (n = 2-12) clusters at the equilibrium geometries. Comparison of PAA and QC data indicates that the direct use of the binary property curves of Xe(2) can be expected to be well-suited for the analysis of Xe NMR in the gaseous phase dominated by binary collisions. For use in condensed phases where many-body effects should be considered, effective binary property functions were fitted using the principal components of QC tensors from Xe(n) clusters. Particularly, the chemical shift in Xe(n) is strikingly well-described by the effective PAA. The coordination number Z of the Xe site is found to be the most important factor determining the chemical shift, with the largest shifts being found for high-symmetry sites with the largest Z. This is rationalized in terms of the density of virtual electronic states available for response to magnetic perturbations.

  18. Characterization of Aptamer BC 007 Substance and Product Using Circular Dichroism and Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Weisshoff, Hardy; Wenzel, Katrin; Schulze-Rothe, Sarah; Nikolenko, Heike; Davideit, Hanna; Becker, Niels-Peter; Göttel, Peter; Srivatsa, G Susan; Dathe, Margitta; Müller, Johannes; Haberland, Annekathrin

    2018-04-18

    Possible unwanted folding of biopharmaceuticals during manufacturing and storage has resulted in analysis schemes compared to small molecules that include bioanalytical characterization besides chemical characterization. Whether bioanalytical characterization is required for nucleotide-based drugs, may be decided on a case-by-case basis. Nucleotide-based pharmaceuticals, if chemically synthesized, occupy an intermediate position between small-molecule drugs and biologics. Here, we tested whether a physicochemical characterization of a nucleotide-based drug substance, BC 007, was adequate, using circular dichroism (CD) spectroscopy. Nuclear magnetic resonance confirmed CD data in one experimental setup. BC 007 forms a quadruplex structure under specific external conditions, which was characterized for its stability and structural appearance also after denaturation using CD and nuclear magnetic resonance. The amount of the free energy (ΔG 0 ) involved in quadruplex formation of BC 007 was estimated at +8.7 kJ/mol when dissolved in water and +1.4 kJ/mol in 154 mM NaCl, indicating structural instability under these conditions. However, dissolution of the substance in 5 mM of KCl reduced the ΔG 0 to -5.6 kJ/mol due to the stabilizing effect of cations. These results show that positive ΔG 0 of quadruplex structure formation in water and aqueous NaCl prevents BC 007 from preforming stable 3-dimensional structures, which could potentially affect drug function. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

  19. Two-Dimensional Nuclear Magnetic Resonance Structure Determination Module for Introductory Biochemistry: Synthesis and Structural Characterization of Lyso-Glycerophospholipids

    ERIC Educational Resources Information Center

    Garrett, Teresa A.; Rose, Rebecca L.; Bell, Sidney M.

    2013-01-01

    In this laboratory module, introductory biochemistry students are exposed to two-dimensional [superscript 1]H-nuclear magnetic resonance of glycerophospholipids (GPLs). Working in groups of three, students enzymatically synthesized and purified a variety of 2-acyl lyso GPLs. The structure of the 2-acyl lyso GPL was verified using [superscript…

  20. Analysis on cocondensation of melamine and urea through carbon 13 enriched formaldehyde with carbon 13 nuclear magnetic resonance spectroscopy

    Treesearch

    Bunichiro Tomita; Chung-Yun Hse

    1995-01-01

    The urea-formaldehyde (UF) resins, melamine-formaldehyde (MF) resins, and melamine-urea-formaldehyde (MUF) cocondensed resins were synthesized using the labeling method of 13C enriched formaldehyde udner neutral conditions and their 13C-NMR (nuclear magnetic resonance) spectra were analyzed. The remarkable down-field shifts...

  1. Analyses of cocondensation of melamine and urea through carbon 13 enriched formaldehyde with carbon 13 nuclear magnetic resonance spectroscopy

    Treesearch

    Tomita Bunchiro; Chung-Yun Hse

    1995-01-01

    The urea-formaldehyde (UF) resins, melamine-formaldehyde (MF) resins, and melamine-urea-formaldehyde (MUF) cocondensed resins were synthesized using the labeling method with 13C enriched formaldehyde unde neutral conditions and their 13C-NMR (nuclear magnetic resonance) spectra were analyzed. The remarkable down-field...

  2. Analysis of cocondensation of melamine and urea through carbon 13 enriched formaldehyde with C-13 nuclear magnetic resonance spectroscopy

    Treesearch

    Bunichiro Tomita; Chung-Yun Hse

    1995-01-01

    The urea-formaldehyde (UF) resins, melamine-formaldehyde (MF) resins, and melamine-ureaformaldehyde (MUF) cocondensed resins were synthesized using the labeling method with 13C enriched formaldehyde under neutral conditions and their 13C-NMR (nuclear magnetic resonance) spectra were analyzed. The remarkable down-field...

  3. Application of diffusion ordered-1H-nuclear magnetic resonance spectroscopy to quantify sucrose in beverages.

    PubMed

    Cao, Ruge; Nonaka, Airi; Komura, Fusae; Matsui, Toshiro

    2015-03-15

    This work focuses on a quantitative analysis of sucrose using diffusion ordered-quantitative (1)H-nuclear magnetic resonance spectroscopy (DOSY-qNMR), where an analyte can be isolated from interference based on its characteristic diffusion coefficient (D) in gradient magnetic fields. The D value of sucrose in deuterium oxide at 30°C was 4.9 × 10(-10)m(2)/s at field gradient pulse from 5.0 × 10(-2) to 3.0 × 10(-1)T/m, separated from other carbohydrates (glucose and fructose). Good linearity (r(2)=0.9999) was obtained between sucrose (0.5-20.0 g/L) and the resonance area of target glucopyranosyl-α-C1 proton normalised to that of cellobiose C1 proton (100.0 g/L, as an internal standard) in 1D sliced DOSY spectrum. The DOSY-qNMR method was successfully applied to quantify sucrose in orange juice (36.1 ± 0.5 g/L), pineapple juice (53.5 ± 1.1g/L) and a sports drink (24.7 ± 0.6g/L), in good agreement with the results obtained by an F-kit method. Copyright © 2014 Elsevier Ltd. All rights reserved.

  4. Accelerating two-dimensional nuclear magnetic resonance correlation spectroscopy via selective coherence transfer

    NASA Astrophysics Data System (ADS)

    Ye, Qimiao; Chen, Lin; Qiu, Wenqi; Lin, Liangjie; Sun, Huijun; Cai, Shuhui; Wei, Zhiliang; Chen, Zhong

    2017-01-01

    Nuclear magnetic resonance (NMR) spectroscopy serves as an important tool for both qualitative and quantitative analyses of various systems in chemistry, biology, and medicine. However, applications of one-dimensional 1H NMR are often restrained by the presence of severe overlap among different resonances. The advent of two-dimensional (2D) 1H NMR constitutes a promising alternative by extending the crowded resonances into a plane and thereby alleviating the spectral congestions. However, the enhanced ability in discriminating resonances is achieved at the cost of extended experimental duration due to necessity of various scans with progressive delays to construct the indirect dimension. Therefore, in this study, we propose a selective coherence transfer (SECOT) method to accelerate acquisitions of 2D correlation spectroscopy by converting chemical shifts into spatial positions within the effective sample length and then performing an echo planar spectroscopic imaging module to record the spatial and spectral information, which generates 2D correlation spectrum after 2D Fourier transformation. The feasibility and effectiveness of SECOT have been verified by a set of experiments under both homogeneous and inhomogeneous magnetic fields. Moreover, evaluations of SECOT for quantitative analyses are carried out on samples with a series of different concentrations. Based on these experimental results, the SECOT may open important perspectives for fast, accurate, and stable investigations of various chemical systems both qualitatively and quantitatively.

  5. Overhauser Geomagnetic Sensor Based on the Dynamic Nuclear Polarization Effect for Magnetic Prospecting

    PubMed Central

    Ge, Jian; Dong, Haobin; Liu, Huan; Yuan, Zhiwen; Dong, He; Zhao, Zhizhuo; Liu, Yonghua; Zhu, Jun; Zhang, Haiyang

    2016-01-01

    Based on the dynamic nuclear polarization (DNP) effect, an alternative design of an Overhauser geomagnetic sensor is presented that enhances the proton polarization and increases the amplitude of the free induction decay (FID) signal. The short-pulse method is adopted to rotate the enhanced proton magnetization into the plane of precession to create an FID signal. To reduce the negative effect of the powerful electromagnetic interference, the design of the anti-interference of the pick-up coil is studied. Furthermore, the radio frequency polarization method based on the capacitive-loaded coaxial cavity is proposed to improve the quality factor of the resonant circuit. In addition, a special test instrument is designed that enables the simultaneous testing of the classical proton precession and the Overhauser sensor. Overall, comparison experiments with and without the free radical of the Overhauser sensors show that the DNP effect does effectively improve the amplitude and quality of the FID signal, and the magnetic sensitivity, resolution and range reach to 10 pT/Hz1/2@1 Hz, 0.0023 nT and 20–100 μT, respectively. PMID:27258283

  6. High-pressure autoclave for multipurpose nuclear magnetic resonance measurements up to 10 MPa

    NASA Astrophysics Data System (ADS)

    Behr, W.; Haase, A.; Reichenauer, G.; Fricke, J.

    1999-05-01

    High-pressure nuclear magnetic resonance (NMR) is an established method in NMR spectroscopy: on-line coupling of high-performance liquid chromatography with NMR, for example, reveals structural information which cannot be obtained with any other method. However, applications has been focused solely on high-pressure NMR spectroscopy, even though high-pressure NMR imaging allows in situ studies of processes such as the fluid exchange in porous media. A versatile high-pressure autoclave for NMR imaging is described in this article. The autoclave allows measurements in any horizontal NMR imager using magnetic field coil systems with an inside diameter of more than 70 mm. Any sample with a diameter up to 28 mm and a length of about 200 mm can be investigated. The autoclave is constructed for operating pressures up to 10 MPa and is temperature controlled between 10 and 60 °C. The materials of the high-pressure cell which are the thermoplastic polyetheretherketon (PEEK) for the pressure tube and brass (63% Cu, 37% Zn) for the caps also permit investigations with aggressive fluids such as supercritical carbon dioxide. Inlet and outlet valves allow replacement of fluids and pressure variations in the autoclave during the NMR measurement. FLASH NMR images of the fluid exchange of methanol for liquid carbon dioxide in silica alcogels at 6.5 MPa are presented in order to demonstrate possible applications.

  7. SQUIDs vs. Induction Coils for Ultra-Low Field Nuclear Magnetic Resonance: Experimental and Simulation Comparison

    PubMed Central

    Matlashov, Andrei N.; Schultz, Larry J.; Espy, Michelle A.; Kraus, Robert H.; Savukov, Igor M.; Volegov, Petr L.; Wurden, Caroline J.

    2011-01-01

    Nuclear magnetic resonance (NMR) is widely used in medicine, chemistry and industry. One application area is magnetic resonance imaging (MRI). Recently it has become possible to perform NMR and MRI in the ultra-low field (ULF) regime requiring measurement field strengths of the order of only 1 Gauss. This technique exploits the advantages offered by superconducting quantum interference devices or SQUIDs. Our group has built SQUID based MRI systems for brain imaging and for liquid explosives detection at airport security checkpoints. The requirement for liquid helium cooling limits potential applications of ULF MRI for liquid identification and security purposes. Our experimental comparative investigation shows that room temperature inductive magnetometers may provide enough sensitivity in the 3–10 kHz range and can be used for fast liquid explosives detection based on ULF NMR technique. We describe experimental and computer-simulation results comparing multichannel SQUID based and induction coils based instruments that are capable of performing ULF MRI for liquid identification. PMID:21747638

  8. Quantitative Serum Nuclear Magnetic Resonance Metabolomics in Large-Scale Epidemiology: A Primer on -Omic Technologies

    PubMed Central

    Kangas, Antti J; Soininen, Pasi; Lawlor, Debbie A; Davey Smith, George; Ala-Korpela, Mika

    2017-01-01

    Abstract Detailed metabolic profiling in large-scale epidemiologic studies has uncovered novel biomarkers for cardiometabolic diseases and clarified the molecular associations of established risk factors. A quantitative metabolomics platform based on nuclear magnetic resonance spectroscopy has found widespread use, already profiling over 400,000 blood samples. Over 200 metabolic measures are quantified per sample; in addition to many biomarkers routinely used in epidemiology, the method simultaneously provides fine-grained lipoprotein subclass profiling and quantification of circulating fatty acids, amino acids, gluconeogenesis-related metabolites, and many other molecules from multiple metabolic pathways. Here we focus on applications of magnetic resonance metabolomics for quantifying circulating biomarkers in large-scale epidemiology. We highlight the molecular characterization of risk factors, use of Mendelian randomization, and the key issues of study design and analyses of metabolic profiling for epidemiology. We also detail how integration of metabolic profiling data with genetics can enhance drug development. We discuss why quantitative metabolic profiling is becoming widespread in epidemiology and biobanking. Although large-scale applications of metabolic profiling are still novel, it seems likely that comprehensive biomarker data will contribute to etiologic understanding of various diseases and abilities to predict disease risks, with the potential to translate into multiple clinical settings. PMID:29106475

  9. Study on signal intensity of low field nuclear magnetic resonance via an indirect coupling measurement

    NASA Astrophysics Data System (ADS)

    Jiang, Feng-Ying; Wang, Ning; Jin, Yi-Rong; Deng, Hui; Tian, Ye; Lang, Pei-Lin; Li, Jie; Chen, Ying-Fei; Zheng, Dong-Ning

    2013-04-01

    We carry out an ultra-low-field nuclear magnetic resonance (NMR) experiment based on high-Tc superconducting quantum interference devices (SQUIDs). The measurement field is in a micro-tesla range (~10 μT-100 μT) and the experiment is conducted in a home-made magnetically-shielded-room (MSR). The measurements are performed by the indirect coupling method in which the signal of nuclei precession is indirectly coupled to the SQUID through a tuned copper coil transformer. In such an arrangement, the interferences of applied measurement and polarization field to the SQUID sensor are avoided and the performance of the SQUID is not destroyed. In order to compare the detection sensitivity obtained by using the SQUID with that achieved using a conventional low-noise-amplifier, we perform the measurements using a commercial room temperature amplifier. The results show that in a wide frequency range (~1 kHz-10 kHz) the measurements with the SQUID sensor exhibit a higher signal-to-noise ratio. Further, we discuss the dependence of NMR peak magnitude on measurement frequency. We attribute the reduction of the peak magnitude at high frequency to the increased field inhomogeneity as the measurement field increases. This is verified by compensating the field gradient using three sets of gradient coils.

  10. A magnetic carbon sorbent for radioactive material from the Fukushima nuclear accident.

    PubMed

    Yamaguchi, Daizo; Furukawa, Kazumi; Takasuga, Masaya; Watanabe, Koki

    2014-08-13

    Here we present the first report of a carbon-γ-Fe₂O₃ nanoparticle composite of mesoporous carbon, bearing COOH- and phenolic OH- functional groups on its surface, a remarkable and magnetically separable adsorbent, for the radioactive material emitted by the Fukushima Daiichi nuclear power plant accident. Contaminated water and soil at a level of 1,739 Bq kg(-1) ((134)Cs and (137)Cs at 509 Bq kg(-1) and 1,230 Bq kg(-1), respectively) and 114,000 Bq kg(-1) ((134)Cs and (137)Cs at 38,700 Bq kg(-1) and 75,300 Bq kg(-1), respectively) were decontaminated by 99% and 90% respectively with just one treatment carried out in Nihonmatsu city in Fukushima. Since this material is remarkably high performance, magnetically separable, and a readily applicable technology, it would reduce the environmental impact of the Fukushima accident if it were used.

  11. SQUIDs vs. Faraday coils for ultlra-low field nuclear magnetic resonance: experimental and simulation comparison

    SciTech Connect

    Matlashov, Andrei N; Espy, Michelle A; Kraus, Robert H

    2010-01-01

    Nuclear magnetic resonance (NMR) methods are widely used in medicine, chemistry and industry. One application area is magnetic resonance imaging or MRI. Recently it has become possible to perform NMR and MRI in ultra-low field (ULF) regime that requires measurement field strengths only of the order of 1 Gauss. These techniques exploit the advantages offered by superconducting quantum interference devices or SQUIDs. Our group at LANL has built SQUID based MRI systems for brain imaging and for liquid explosives detection at airports security checkpoints. The requirement for liquid helium cooling limits potential applications of ULF MRI for liquid identification andmore » security purposes. Our experimental comparative investigation shows that room temperature inductive magnetometers provide enough sensitivity in the 3-10 kHz range and can be used for fast liquid explosives detection based on ULF NMR/MRI technique. We describe an experimental and computer simulation comparison of the world's first multichannel SQUID based and Faraday coils based instruments that are capable of performing ULF MRI for liquids identification.« less

  12. A Magnetic Carbon Sorbent for Radioactive Material from the Fukushima Nuclear Accident

    PubMed Central

    Yamaguchi, Daizo; Furukawa, Kazumi; Takasuga, Masaya; Watanabe, Koki

    2014-01-01

    Here we present the first report of a carbon-γ-Fe2O3 nanoparticle composite of mesoporous carbon, bearing COOH- and phenolic OH- functional groups on its surface, a remarkable and magnetically separable adsorbent, for the radioactive material emitted by the Fukushima Daiichi nuclear power plant accident. Contaminated water and soil at a level of 1,739 Bq kg−1 (134Cs and 137Cs at 509 Bq kg−1 and 1,230 Bq kg−1, respectively) and 114,000 Bq kg−1 (134Cs and 137Cs at 38,700 Bq kg−1 and 75,300 Bq kg−1, respectively) were decontaminated by 99% and 90% respectively with just one treatment carried out in Nihonmatsu city in Fukushima. Since this material is remarkably high performance, magnetically separable, and a readily applicable technology, it would reduce the environmental impact of the Fukushima accident if it were used. PMID:25116650

  13. Anvil cell gasket design for high pressure nuclear magnetic resonance experiments beyond 30 GPa

    SciTech Connect

    Meier, Thomas; Haase, Jürgen

    2015-12-15

    Nuclear magnetic resonance (NMR) experiments are reported at up to 30.5 GPa of pressure using radiofrequency (RF) micro-coils with anvil cell designs. These are the highest pressures ever reported with NMR, and are made possible through an improved gasket design based on nano-crystalline powders embedded in epoxy resin. Cubic boron-nitride (c-BN), corundum (α-Al{sub 2}O{sub 3}), or diamond based composites have been tested, also in NMR experiments. These composite gaskets lose about 1/2 of their initial height up to 30.5 GPa, allowing for larger sample quantities and preventing damages to the RF micro-coils compared to precipitation hardened CuBe gaskets. It ismore » shown that NMR shift and resolution are less affected by the composite gaskets as compared to the more magnetic CuBe. The sensitivity can be as high as at normal pressure. The new, inexpensive, and simple to engineer gaskets are thus superior for NMR experiments at high pressures.« less

  14. Para-hydrogen raser delivers sub-millihertz resolution in nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Suefke, Martin; Lehmkuhl, Sören; Liebisch, Alexander; Blümich, Bernhard; Appelt, Stephan

    2017-06-01

    The precision of nuclear magnetic resonance spectroscopy (NMR) is limited by the signal-to-noise ratio, the measurement time Tm and the linewidth Δν = 1/(πT2). Overcoming the T 2 limit is possible if the nuclear spins of a molecule emit continuous radio waves. Lasers and masers are self-organized systems which emit coherent radiation in the optical and micro-wave regime. Both are based on creating a population inversion of specific energy states. Here we show continuous oscillations of proton spins of organic molecules in the radiofrequency regime (raser). We achieve this by coupling a population inversion created through signal amplification by reversible exchange (SABRE) to a high-quality-factor resonator. For the case of 15N labelled molecules, we observe multi-mode raser activity, which reports different spin quantum states. The corresponding 1H-15N J-coupled NMR spectra exhibit unprecedented sub-millihertz resolution and can be explained assuming two-spin ordered quantum states. Our findings demonstrate a substantial improvement in the frequency resolution of NMR.

  15. Discretization of the total magnetic field by the nuclear spin bath in fluorine-doped ZnSe.

    PubMed

    Zhukov, E A; Kirstein, E; Kopteva, N E; Heisterkamp, F; Yugova, I A; Korenev, V L; Yakovlev, D R; Pawlis, A; Bayer, M; Greilich, A

    2018-05-16

    The coherent spin dynamics of fluorine donor-bound electrons in ZnSe induced by pulsed optical excitation is studied in a perpendicular applied magnetic field. The Larmor precession frequency serves as a measure for the total magnetic field exerted onto the electron spins and, surprisingly, does not increase linearly with the applied field, but shows a step-like behavior with pronounced plateaus, given by multiples of the laser repetition rate. This discretization occurs by a feedback mechanism in which the electron spins polarize the nuclear spins, which in turn generate a local Overhauser field adjusting the total magnetic field accordingly. Varying the optical excitation power, we can control the plateaus, in agreement with our theoretical model. From this model, we trace the observed discretization to the optically induced Stark field, which causes the dynamic nuclear polarization.

  16. Dilution-triggered SMM behavior under zero field in a luminescent Zn2Dy2 tetranuclear complex incorporating carbonato-bridging ligands derived from atmospheric CO2 fixation.

    PubMed

    Titos-Padilla, Silvia; Ruiz, José; Herrera, Juan Manuel; Brechin, Euan K; Wersndorfer, Wolfgang; Lloret, Francesc; Colacio, Enrique

    2013-08-19

    The synthesis, structure, magnetic, and luminescence properties of the Zn2Dy2 tetranuclear complex of formula {(μ3-CO3)2[Zn(μ-L)Dy(NO3)]2}·4CH3OH (1), where H2L is the compartmental ligand N,N',N″-trimethyl-N,N″-bis(2-hydroxy-3-methoxy-5-methylbenzyl)diethylenetriamine, are reported. The carbonate anions that bridge two Zn(μ-L)Dy units come from the atmospheric CO2 fixation in a basic medium. Fast quantum tunneling relaxation of the magnetization (QTM) is very effective in this compound, so that single-molecule magnet (SMM) behavior is only observed in the presence of an applied dc field of 1000 Oe, which is able to partly suppress the QTM relaxation process. At variance, a 1:10 Dy:Y magnetic diluted sample, namely, 1', exhibits SMM behavior at zero applied direct-current (dc) field with about 3 times higher thermal energy barrier than that in 1 (U(eff) = 68 K), thus demonstrating the important role of intermolecular dipolar interactions in favoring the fast QTM relaxation process. When a dc field of 1000 Oe is applied to 1', the QTM is almost fully suppressed, the reversal of the magnetization slightly slows, and U(eff) increases to 78 K. The dilution results combined with micro-SQUID magnetization measurements clearly indicate that the SMM behavior comes from single-ion relaxation of the Dy(3+) ions. Analysis of the relaxation data points out that a Raman relaxation process could significantly affect the Orbach relaxation process, reducing the thermal energy barrier U(eff) for slow relaxation of the magnetization.

  17. MOA: Magnetic Field Oscillating Amplified Thruster and its Application for Nuclear Electric and Thermal Propulsion

    SciTech Connect

    Frischauf, Norbert; Hettmer, Manfred; Grassauer, Andreas

    More than 60 years after the later Nobel laureate Hannes Alfven had published a letter stating that oscillating magnetic fields can accelerate ionised matter via magneto-hydrodynamic interactions in a wave like fashion, the technical implementation of Alfven waves for propulsive purposes has been proposed, patented and examined for the first time by a group of inventors. The name of the concept, utilising Alfven waves to accelerate ionised matter for propulsive purposes, is MOA - Magnetic field Oscillating Amplified thruster. Alfven waves are generated by making use of two coils, one being permanently powered and serving also as magnetic nozzle, themore » other one being switched on and off in a cyclic way, deforming the field lines of the overall system. It is this deformation that generates Alfven waves, which are in the next step used to transport and compress the propulsive medium, in theory leading to a propulsion system with a much higher performance than any other electric propulsion system. Based on computer simulations, which were conducted to get a first estimate on the performance of the system, MOA is a highly flexible propulsion system, whose performance parameters might easily be adapted, by changing the mass flow and/or the power level. As such the system is capable to deliver a maximum specific impulse of 13116 s (12.87 mN) at a power level of 11.16 kW, using Xe as propellant, but can also be attuned to provide a thrust of 236.5 mN (2411 s) at 6.15 kW of power. While space propulsion is expected to be the prime application for MOA and is supported by numerous applications such as Solar and/or Nuclear Electric Propulsion or even as an 'afterburner system' for Nuclear Thermal Propulsion, other terrestrial applications can be thought of as well, making the system highly suited for a common space-terrestrial application research and utilisation strategy. (authors)« less

  18. A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

    PubMed

    Olejniczak, Małgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena

    2012-01-07

    We report the implementation of nuclear magnetic resonance (NMR) shielding tensors within the four-component relativistic Kohn-Sham density functional theory including non-collinear spin magnetization and employing London atomic orbitals to ensure gauge origin independent results, together with a new and efficient scheme for assuring correct balance between the large and small components of a molecular four-component spinor in the presence of an external magnetic field (simple magnetic balance). To test our formalism we have carried out calculations of NMR shielding tensors for the HX series (X = F, Cl, Br, I, At), the Xe atom, and the Xe dimer. The advantage of simple magnetic balance scheme combined with the use of London atomic orbitals is the fast convergence of results (when compared with restricted kinetic balance) and elimination of linear dependencies in the basis set (when compared to unrestricted kinetic balance). The effect of including spin magnetization in the description of NMR shielding tensor has been found important for hydrogen atoms in heavy HX molecules, causing an increase of isotropic values of 10%, but negligible for heavy atoms.

  19. Magnetic shield for turbomolecular pump of the Magnetized Plasma Linear Experimental device at Saha Institute of Nuclear Physics.

    PubMed

    Biswas, Subir; Chattopadhyay, Monobir; Pal, Rabindranath

    2011-01-01

    The turbo molecular pump of the Magnetized Plasma Linear Experimental device is protected from damage by a magnetic shield. As the pump runs continuously in a magnetic field environment during a plasma physics experiment, it may get damaged owing to eddy current effect. For design and testing of the shield, first we simulate in details various aspects of magnetic shield layouts using a readily available field design code. The performance of the shield made from two half cylinders of soft iron material, is experimentally observed to agree very well with the simulation results.

  20. Nuclear magnetic resonance relaxation and diffusion measurements as a proxy for soil properties

    NASA Astrophysics Data System (ADS)

    Duschl, Markus; Pohlmeier, Andreas; Galvosas, Petrik; Vereecken, Harry

    2013-04-01

    Nuclear Magnetic Resonance (NMR) relaxation and NMR diffusion measurements are two of a series of fast and non-invasive NMR applications widely used e.g. as well logging tools in petroleum exploration [1]. For experiments with water, NMR relaxation measures the relaxation behaviour of former excited water molecules, and NMR diffusion evaluates the self-diffusion of water. Applied in porous media, both relaxation and diffusion measurements depend on intrinsic properties of the media like pore size distribution, connectivity and tortuosity of the pores, and water saturation [2, 3]. Thus, NMR can be used to characterise the pore space of porous media not only in consolidated sediments but also in soil. The physical principle behind is the relaxation of water molecules in an external magnetic field after excitation. In porous media water molecules in a surface layer of the pores relax faster than the molecules in bulk water because of interactions with the pore wall. Thus, the relaxation in smaller pores is generally faster than in bigger pores resulting in a relaxation time distribution for porous media with a range of pore sizes like soil [4]. In NMR diffusion experiments, there is an additional encoding of water molecules by application of a magnetic field gradient. Subsequent storage of the magnetization and decoding enables the determination of the mean square displacement and therefore of the self-diffusion of the water molecules [5]. Employing various relaxation and diffusion experiments, we get a measure of the surface to volume ratio of the pores and the tortuosity of the media. In this work, we show the characterisation of a set of sand and soil samples covering a wide range of textural classes by NMR methods. Relaxation times were monitored by the Carr-Purcell-Meiboom-Gill sequence and analysed using inverse Laplace transformation. Apparent self-diffusion constants were detected by a 13-intervall pulse sequence and variation of the storage time. We

  1. Nuclear magnetic resonance technology in acupoint catgut embedding therapy for the treatment of menopausal panic disorder: its applications

    NASA Astrophysics Data System (ADS)

    Chen, Gui-zhen; Zhang, Sha-sha; Xu, Yun-xiang; Wang, Xiao-yun

    2012-03-01

    Nuclear Magnetic Resonance (NMR) is a diagnostic method which is non-invasive and non-ionizing irradiative to the human body. It not only suits structural, but also functional imaging. The NMR technique develops rapidly in its application in life science, which has become the hotspot in recent years. Menopausal panic disorder (MPD) is a typical psychosomatic disease during climacteric period, which may affect physical and mental health. Looking for a convenient, effective, and safe method, which is free of toxic-side effects to control the disease, is a modern medical issue. Based on reviewing the etiology and pathogenesis of MPD according to dual traditional Chinese medicine (TCM) and western medicine, further analyzed the advantages and principles for selecting acupoint prescription by tonifying kidney and benefiting marrow therapy for acupoint catgut-embedding to this disease. The application of Nuclear Magnetic Resonance Spectroscopy (NMRS) and Magnetic Resonance Imaging (MRI) technologies in mechanism research on acupoint catgut embedding for the treatment of MPD was discussed. It's pointed out that this intervention method is safe and effective to treat MPD. Breakthrough will be achieved from the research of the selection of acupoint prescription and therapeutic mechanism of acupoint catgut embedding for the treatment of menopausal panic disorder by utilizing the Functional Nuclear Magnetic Resonance Imaging (fMRI) and Metabonomics technologies.

  2. Nuclear magnetic resonance technology in acupoint catgut embedding therapy for the treatment of menopausal panic disorder: its applications

    NASA Astrophysics Data System (ADS)

    Chen, Gui-zhen; Zhang, Sha-sha; Xu, Yun-xiang; Wang, Xiao-yun

    2011-11-01

    Nuclear Magnetic Resonance (NMR) is a diagnostic method which is non-invasive and non-ionizing irradiative to the human body. It not only suits structural, but also functional imaging. The NMR technique develops rapidly in its application in life science, which has become the hotspot in recent years. Menopausal panic disorder (MPD) is a typical psychosomatic disease during climacteric period, which may affect physical and mental health. Looking for a convenient, effective, and safe method, which is free of toxic-side effects to control the disease, is a modern medical issue. Based on reviewing the etiology and pathogenesis of MPD according to dual traditional Chinese medicine (TCM) and western medicine, further analyzed the advantages and principles for selecting acupoint prescription by tonifying kidney and benefiting marrow therapy for acupoint catgut-embedding to this disease. The application of Nuclear Magnetic Resonance Spectroscopy (NMRS) and Magnetic Resonance Imaging (MRI) technologies in mechanism research on acupoint catgut embedding for the treatment of MPD was discussed. It's pointed out that this intervention method is safe and effective to treat MPD. Breakthrough will be achieved from the research of the selection of acupoint prescription and therapeutic mechanism of acupoint catgut embedding for the treatment of menopausal panic disorder by utilizing the Functional Nuclear Magnetic Resonance Imaging (fMRI) and Metabonomics technologies.

  3. Direct current superconducting quantum interference device spectrometer for pulsed nuclear magnetic resonance and nuclear quadrupole resonance at frequencies up to 5 MHz

    SciTech Connect

    TonThat, D.M.; Clarke, J.

    1996-08-01

    A spectrometer based on a dc superconducting quantum interference device (SQUID) has been developed for the direct detection of nuclear magnetic resonance (NMR) or nuclear quadrupole resonance (NQR) at frequencies up to 5 MHz. The sample is coupled to the input coil of the niobium-based SQUID via a nonresonant superconducting circuit. The flux locked loop involves the direct offset integration technique with additional positive feedback in which the output of the SQUID is coupled directly to a low-noise preamplifier. Precession of the nuclear quadrupole spins is induced by a magnetic field pulse with the feedback circuit disabled; subsequently, flux lockedmore » operation is restored and the SQUID amplifies the signal produced by the nuclear free induction signal. The spectrometer has been used to detect {sup 27}Al NQR signals in ruby (Al{sub 2}O{sub 3}[Cr{sup 3+}]) at 359 and 714 kHz. {copyright} {ital 1996 American Institute of Physics.}« less

  4. Understanding generalized inversions of nuclear magnetic resonance transverse relaxation time in porous media

    NASA Astrophysics Data System (ADS)

    Mitchell, J.; Chandrasekera, T. C.

    2014-12-01

    The nuclear magnetic resonance transverse relaxation time T2, measured using the Carr-Purcell-Meiboom-Gill (CPMG) experiment, is a powerful method for obtaining unique information on liquids confined in porous media. Furthermore, T2 provides structural information on the porous material itself and has many applications in petrophysics, biophysics, and chemical engineering. Robust interpretation of T2 distributions demands appropriate processing of the measured data since T2 is influenced by diffusion through magnetic field inhomogeneities occurring at the pore scale, caused by the liquid/solid susceptibility contrast. Previously, we introduced a generic model for the diffusion exponent of the form -ant_e^k (where n is the number and te the temporal separation of spin echoes, and a is a composite diffusion parameter) in order to distinguish the influence of relaxation and diffusion in CPMG data. Here, we improve the analysis by introducing an automatic search for the optimum power k that best describes the diffusion behavior. This automated method is more efficient than the manual trial-and-error grid search adopted previously, and avoids variability through subjective judgments of experimentalists. Although our method does not avoid the inherent assumption that the diffusion exponent depends on a single k value, we show through simulation and experiment that it is robust in measurements of heterogeneous systems that violate this assumption. In this way, we obtain quantitative T2 distributions from complicated porous structures and demonstrate the analysis with examples of ceramics used for filtration and catalysis, and limestone of relevance to the construction and petroleum industries.

  5. Understanding generalized inversions of nuclear magnetic resonance transverse relaxation time in porous media

    SciTech Connect

    Mitchell, J., E-mail: JMitchell16@slb.com; Chandrasekera, T. C.

    2014-12-14

    The nuclear magnetic resonance transverse relaxation time T{sub 2}, measured using the Carr-Purcell-Meiboom-Gill (CPMG) experiment, is a powerful method for obtaining unique information on liquids confined in porous media. Furthermore, T{sub 2} provides structural information on the porous material itself and has many applications in petrophysics, biophysics, and chemical engineering. Robust interpretation of T{sub 2} distributions demands appropriate processing of the measured data since T{sub 2} is influenced by diffusion through magnetic field inhomogeneities occurring at the pore scale, caused by the liquid/solid susceptibility contrast. Previously, we introduced a generic model for the diffusion exponent of the form −ant{sub e}{supmore » k} (where n is the number and t{sub e} the temporal separation of spin echoes, and a is a composite diffusion parameter) in order to distinguish the influence of relaxation and diffusion in CPMG data. Here, we improve the analysis by introducing an automatic search for the optimum power k that best describes the diffusion behavior. This automated method is more efficient than the manual trial-and-error grid search adopted previously, and avoids variability through subjective judgments of experimentalists. Although our method does not avoid the inherent assumption that the diffusion exponent depends on a single k value, we show through simulation and experiment that it is robust in measurements of heterogeneous systems that violate this assumption. In this way, we obtain quantitative T{sub 2} distributions from complicated porous structures and demonstrate the analysis with examples of ceramics used for filtration and catalysis, and limestone of relevance to the construction and petroleum industries.« less

  6. Pancreas Oxygen Persufflation Increases ATP Levels as Shown by Nuclear Magnetic Resonance

    PubMed Central

    Scott, W.E.; Weegman, B.P.; Ferrer-Fabrega, J.; Stein, S.A.; Anazawa, T.; Kirchner, V.A.; Rizzari, M.D.; Stone, J.; Matsumoto, S.; Hammer, B.E.; Balamurugan, A.N.; Kidder, L.S.; Suszynski, T.M.; Avgoustiniatos, E.S.; Stone, S.G.; Tempelman, L.A.; Sutherland, D.E.R.; Hering, B.J.; Papas, K.K.

    2010-01-01

    Background Islet transplantation is a promising treatment for type 1 diabetes. Due to a shortage of suitable human pancreata, high cost, and the large dose of islets presently required for long-term diabetes reversal; it is important to maximize viable islet yield. Traditional methods of pancreas preservation have been identified as suboptimal due to insufficient oxygenation. Enhanced oxygen delivery is a key area of improvement. In this paper, we explored improved oxygen delivery by persufflation (PSF), ie, vascular gas perfusion. Methods Human pancreata were obtained from brain-dead donors. Porcine pancreata were procured by en bloc viscerectomy from heparinized donation after cardiac death donors and were either preserved by either two-layer method (TLM) or PSF. Following procurement, organs were transported to a 1.5-T magnetic resonance (MR) system for 31P nuclear magnetic resonance spectroscopy to investigate their bioenergetic status by measuring the ratio of adenosine triphosphate to inorganic phosphate (ATP:Pi) and for assessing PSF homogeneity by MRI. Results Human and porcine pancreata can be effectively preserved by PSF. MRI showed that pancreatic tissue was homogeneously filled with gas. TLM can effectively raise ATP:Pi levels in rat pancreata but not in larger porcine pancreata. ATP:Pi levels were almost undetectable in porcine organs preserved with TLM. When human or porcine organs were preserved by PSF, ATP:Pi was elevated to levels similar to those observed in rat pancreata. Conclusion The methods developed for human and porcine pancreas PSF homogeneously deliver oxygen throughout the organ. This elevates ATP levels during preservation and may improve islet isolation outcomes while enabling the use of marginal donors, thus expanding the usable donor pool. PMID:20692395

  7. Detection of Hydroxyl and Perhydroxyl Radical Generation from Bleaching Agents with Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Sharma, Himanshu; Sharma, Divya S

    Children/adolescent's orodental structures are different in anatomy and physiology from that of adults, therefore require special attention for bleaching with oxidative materials. Hydroxyl radical (OH . ) generation from bleaching agents has been considered directly related to both its clinical efficacy and hazardous effect on orodental structures. Nonetheless bleaching agents, indirectly releasing hydrogen peroxide (H 2 O 2 ), are considered safer yet clinically efficient. Apart from OH . , perhydroxyl radicals (HO 2 . ) too, were detected in bleaching chemistry but not yet in dentistry. Therefore, the study aims to detect the OH . and HO 2 . from bleaching agents with their relative integral value (RIV) using 31 P nuclear magnetic resonance ( 31 PNMR) spectroscope. Radicals were generated with UV light in 30% H 2 O 2 , 35% carbamide peroxide (CP), sodium perborate tetrahydrate (SPT) and; neutral and alkaline 30% H 2 O 2 . Radicals were spin-trapped with DIPPMPO in NMR tubes for each test agents as a function of time (0, 1, 2, 3min) at their original pH. Peaks were detected for OH . and HO 2 . on NMR spectrograph. RIV were read and compared for individual radicals detected. Only OH . were detected from acidic and neutral bleaching agent (30% acidic and neutral H 2 O 2 , 35%CP); both HO 2 . and OH . from 30% alkaline H 2 O 2 ; while only HO 2 . from more alkaline SPT. RIV for OH . was maximum at 1min irradiation of acidic 30%H 2 O 2 and 35%CP and minimum at 1min irradiation of neutral 30%H 2 O 2 . RIV for HO 2 . was maximum at 0min irradiation of alkaline 30%H 2 O 2 and minimum at 2min irradiation of SPT. The bleaching agents having pH- neutral and acidic were always associated with OH . ; weak alkaline with both OH . and HO 2 . ; and strong alkaline with HO 2 . only. It is recommended to check the pH of the bleaching agents and if found acidic, should be made alkaline to minimize oxidative damage to enamel itself and then to pulp/periodontal tissues. H 2 O 2

  8. A new method of evaluating tight gas sands pore structure from nuclear magnetic resonance (NMR) logs

    NASA Astrophysics Data System (ADS)

    Xiao, Liang; Mao, Zhi-qiang; Xie, Xiu-hong

    2016-04-01

    Tight gas sands always display such characteristics of ultra-low porosity, permeability, high irreducible water, low resistivity contrast, complicated pore structure and strong heterogeneity, these make that the conventional methods are invalid. Many effective gas bearing formations are considered as dry zones or water saturated layers, and cannot be identified and exploited. To improve tight gas sands evaluation, the best method is quantitative characterizing rock pore structure. The mercury injection capillary pressure (MICP) curves are advantageous in predicting formation pore structure. However, the MICP experimental measurements are limited due to the environment and economy factors, this leads formation pore structure cannot be consecutively evaluated. Nuclear magnetic resonance (NMR) logs are considered to be promising in evaluating rock pore structure. Generally, to consecutively quantitatively evaluate tight gas sands pore structure, the best method is constructing pseudo Pc curves from NMR logs. In this paper, based on the analysis of lab experimental results for 20 core samples, which were drilled from tight gas sandstone reservoirs of Sichuan basin, and simultaneously applied for lab MICP and NMR measurements, the relationships of piecewise power function between nuclear magnetic resonance (NMR) transverse relaxation T2 time and pore-throat radius Rc are established. A novel method, which is used to transform NMR reverse cumulative curve as pseudo capillary pressure (Pc) curve is proposed, and the corresponding model is established based on formation classification. By using this model, formation pseudo Pc curves can be consecutively synthesized. The pore throat radius distribution, and pore structure evaluation parameters, such as the average pore throat radius (Rm), the threshold pressure (Pd), the maximum pore throat radius (Rmax) and so on, can also be precisely extracted. After this method is extended into field applications, several tight gas

  9. Levitation forces of a bulk YBCO superconductor in gradient varying magnetic fields

    NASA Astrophysics Data System (ADS)

    Jiang, J.; Gong, Y. M.; Wang, G.; Zhou, D. J.; Zhao, L. F.; Zhang, Y.; Zhao, Y.

    2015-09-01

    The levitation forces of a bulk YBCO superconductor in gradient varying high and low magnetic fields generated from a superconducting magnet were investigated. The magnetic field intensity of the superconducting magnet was measured when the exciting current was 90 A. The magnetic field gradient and magnetic force field were both calculated. The YBCO bulk was cooled by liquid nitrogen in field-cooling (FC) and zero-field-cooling (ZFC) condition. The results showed that the levitation forces increased with increasing the magnetic field intensity. Moreover, the levitation forces were more dependent on magnetic field gradient and magnetic force field than magnetic field intensity.

  10. Comparing flowmeter, aquifer test, and surface nuclear magnetic resonance data in Central Nebraska

    NASA Astrophysics Data System (ADS)

    Irons, T.; Abraham, J. D.; Cannia, J. C.; Steele, G.; Hobza, C. M.; Li, Y.; McKenna, J. R.

    2011-12-01

    Traditionally the only means of estimating the hydraulic properties of aquifers has involved drilling boreholes. The logistical and economic requirements of aquifer tests has limited the ability of hydrologists to construct the detailed groundwater models needed for resource management. As such, water policy decisions are often based on sparse aquifer tests combined with geologic interpretation and extrapolation. When dealing with complicated groundwater systems these extrapolations are often not accurate at the scale required to characterize the groundwater system, and additional information is needed to make better informed resource decisions. Surface nuclear magnetic resonance (SNMR) is a geophysical technique which allows for non-invasive estimates of hydraulic permeability and transmissivity. Protons in a volume of liquid water form a weak bulk magnetic moment as they align and precess about the earth's magnetic field. This moment is too small to be measured directly but may be observed by tipping it away from equilibrium using radio-frequency pulses oscillating at the same frequency as its precession (the Larmor frequency). After a short tipping pulse, the moment continues to precess around the static field, although at a tipped angle, slowly returning to its equilibrium state. The decay of these spinning magnetic moments can be observed inductively using loops of wire on the surface of the earth. In the simplest experiment a time series is recorded after a single tipping pulse. By varying the strength of the tipping pulse, different regions of the subsurface can be probed. The amplitude of the signal is directly proportional to the amount of water in the investigated volume. The decay rate of the signal is related to pore geometry and interconnectivity and can be used to estimate hydraulic conductivity. However, this relationship cannot be universally defined as it is affected by additional factors including the mineralogy of the host rock and homogeneity of

  11. Fully gapped spin-singlet superconductivity in noncentrosymmetric PbTaSe2: 207Pb nuclear magnetic resonance study

    NASA Astrophysics Data System (ADS)

    Maeda, S.; Matano, K.; Zheng, Guo-qing

    2018-05-01

    We report the 207Pb nuclear magnetic resonance (NMR) measurements on polycrystalline sample of PbTaSe2 with noncentrosymmetric crystal structure and topological electronic band. The nuclear spin-lattice relaxation rate 1 /T1 shows a suppressed coherence peak below the superconducting transition temperature Tc=4.05 K and decreases as an exponential function of temperature. The penetration depth derived from the NMR spectrum is almost temperature independent below T =0.7 Tc. The Knight shift K decreases below Tc. These results suggest spin-singlet superconductivity with a fully opened gap 2 Δ =3.5 kBTc in PbTaSe2.

  12. Relativistic effects in the intermolecular interaction-induced nuclear magnetic resonance parameters of xenon dimer.

    PubMed

    Hanni, Matti; Lantto, Perttu; Ilias, Miroslav; Jensen, Hans Jorgen Aagaard; Vaara, Juha

    2007-10-28

    Relativistic effects on the (129)Xe nuclear magnetic resonance shielding and (131)Xe nuclear quadrupole coupling (NQC) tensors are examined in the weakly bound Xe(2) system at different levels of theory including the relativistic four-component Dirac-Hartree-Fock (DHF) method. The intermolecular interaction-induced binary chemical shift delta, the anisotropy of the shielding tensor Deltasigma, and the NQC constant along the internuclear axis chi( parallel) are calculated as a function of the internuclear distance. DHF shielding calculations are carried out using gauge-including atomic orbitals. For comparison, the full leading-order one-electron Breit-Pauli perturbation theory (BPPT) is applied using a common gauge origin. Electron correlation effects are studied at the nonrelativistic (NR) coupled-cluster singles and doubles with perturbational triples [CCSD(T)] level of theory. The fully relativistic second-order Moller-Plesset many-body perturbation (DMP2) theory is used to examine the cross coupling between correlation and relativity on NQC. The same is investigated for delta and Deltasigma by BPPT with a density functional theory model. A semiquantitative agreement between the BPPT and DHF binary property curves is obtained for delta and Deltasigma in Xe(2). For these properties, the currently most complete theoretical description is obtained by a piecewise approximation where the uncorrelated relativistic DHF results obtained close to the basis-set limit are corrected, on the one hand, for NR correlation effects and, on the other hand, for the BPPT-based cross coupling of relativity and correlation. For chi( parallel), the fully relativistic DMP2 results obtain a correction for NR correlation effects beyond MP2. The computed temperature dependence of the second virial coefficient of the (129)Xe nuclear shielding is compared to experiment in Xe gas. Our best results, obtained with the piecewise approximation for the binary chemical shift combined with the

  13. Experimental aspect of solid-state nuclear magnetic resonance studies of biomaterials such as bones.

    PubMed

    Singh, Chandan; Rai, Ratan Kumar; Sinha, Neeraj

    2013-01-01

    Solid-state nuclear magnetic resonance (SSNMR) spectroscopy is increasingly becoming a popular technique to probe micro-structural details of biomaterial such as bone with pico-meter resolution. Due to high-resolution structural details probed by SSNMR methods, handling of bone samples and experimental protocol are very crucial aspects of study. We present here first report of the effect of various experimental protocols and handling methods of bone samples on measured SSNMR parameters. Various popular SSNMR experiments were performed on intact cortical bone sample collected from fresh animal, immediately after removal from animal systems, and results were compared with bone samples preserved in different conditions. We find that the best experimental conditions for SSNMR parameters of bones correspond to preservation at -20 °C and in 70% ethanol solution. Various other SSNMR parameters were compared corresponding to different experimental conditions. Our study has helped in finding best experimental protocol for SSNMR studies of bone. This study will be of further help in the application of SSNMR studies on large bone disease related animal model systems for statistically significant results. © 2013 Elsevier Inc. All rights reserved.

  14. Nuclear magnetic resonance spectroscopy reveals metabolic changes in living cardiomyocytes after low doses of ionizing radiation.

    PubMed

    Gramatyka, Michalina; Skorupa, Agnieszka; Sokół, Maria

    2018-01-01

    Several lines of evidence indicate that exposure of heart to ionizing radiation increases the risk of cardiotoxicity manifested by heart dysfunction and cardiovascular diseases. It was initially believed that the heart is an organ relatively resistant to radiation. Currently, however, it is suspected that even low doses of radiation (< 2 Gy) may have a negative impact on the cardiovascular system. Cardiotoxicity of ionizing radiation is associated with metabolic changes observed in cardiac cells injured by radiation. In this study, we used human cardiomyocytes as a model system, and studied their metabolic response to radiation using high-resolution magic angle spinning nuclear magnetic resonance techniques (HR-MAS NMR). Human cardiomyocytes cultured in vitro were exposed to ionizing radiation and their survival was assessed by clonogenic assay. Changes in apoptosis intensity and cell cycle distribution after the irradiation were measured as well. NMR spectra of cardiomyocytes were acquired using Bruker Avance 400 MHz spectrometer at a spinning rate of 3200 Hz. Survival of cardiomyocytes after NMR experiments was assessed by the Trypan blue exclusion assay. Exposure of cardiomyocytes to small doses of ionizing radiation had no effect on cell proliferation potential and intensity of cell death. However, analysis of metabolic profiles revealed changes in lipids, threonine, glycine, glycerophosphocholine, choline, valine, isoleucine, glutamate, reduced glutathione and taurine metabolism. The results of this study showed that ionizing radiation affects metabolic profiles of cardiomyocytes even at low doses, which potentially have no effect on cell viability.

  15. Analysis of the Aspergillus fumigatus Biofilm Extracellular Matrix by Solid-State Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Reichhardt, Courtney; Ferreira, Jose A G; Joubert, Lydia-Marie; Clemons, Karl V; Stevens, David A; Cegelski, Lynette

    2015-11-01

    Aspergillus fumigatus is commonly responsible for lethal fungal infections among immunosuppressed individuals. A. fumigatus forms biofilm communities that are of increasing biomedical interest due to the association of biofilms with chronic infections and their increased resistance to antifungal agents and host immune factors. Understanding the composition of microbial biofilms and the extracellular matrix is important to understanding function and, ultimately, to developing strategies to inhibit biofilm formation. We implemented a solid-state nuclear magnetic resonance (NMR) approach to define compositional parameters of the A. fumigatus extracellular matrix (ECM) when biofilms are formed in RPMI 1640 nutrient medium. Whole biofilm and isolated matrix networks were also characterized by electron microscopy, and matrix proteins were identified through protein gel analysis. The (13)C NMR results defined and quantified the carbon contributions in the insoluble ECM, including carbonyls, aromatic carbons, polysaccharide carbons (anomeric and nonanomerics), aliphatics, etc. Additional (15)N and (31)P NMR spectra permitted more specific annotation of the carbon pools according to C-N and C-P couplings. Together these data show that the A. fumigatus ECM produced under these growth conditions contains approximately 40% protein, 43% polysaccharide, 3% aromatic-containing components, and up to 14% lipid. These fundamental chemical parameters are needed to consider the relationships between composition and function in the A. fumigatus ECM and will enable future comparisons with other organisms and with A. fumigatus grown under alternate conditions. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

  16. A biofilm microreactor system for simultaneous electrochemical and nuclear magnetic resonance techniques

    SciTech Connect

    Renslow, Ryan S.; Babauta, Jerome T.; Majors, Paul D.

    2014-03-01

    In order to fully understand electrochemically active biofilms and the limitations to their scale-up in industrial biofilm reactors, a complete picture of the microenvironments inside the biofilm is needed. Nuclear magnetic resonance (NMR) techniques are ideally suited for the study of biofilms and for probing their microenvironments because these techniques allow for non-invasive interrogation and in situ monitoring with high resolution. By combining NMR with simultaneous electrochemical techniques, it is possible to sustain and study live electrochemically active biofilms. Here, we introduce a novel biofilm microreactor system that allows for simultaneous electrochemical and NMR techniques (EC-NMR) at the microscale. Microreactorsmore » were designed with custom radiofrequency resonator coils, which allowed for NMR measurements of biofilms growing on polarized gold electrodes. For an example application of this system, we grew Geobacter sulfurreducens biofilms. NMR was used to investigate growth media flow velocities, which were compared to simulated laminar flow, and electron donor concentrations inside the biofilms. We use Monte Carlo error analysis to estimate standard deviations of the electron donor concentration measurements within the biofilm. The EC-NMR biofilm microreactor system can ultimately be used to correlate extracellular electron transfer rates with metabolic reactions and explore extracellular electron transfer mechanisms.« less

  17. Direct characterization of cotton fabrics treated with di-epoxide by nuclear magnetic resonance.

    PubMed

    Xiao, Min; Chéry, Joronia; Keresztes, Ivan; Zax, David B; Frey, Margaret W

    2017-10-15

    A non-acid-based, di-functional epoxide, neopentyl glycol diglycidyl ether (NPGDGE), was used to modify cotton fabrics. Direct characterization of the modified cotton was conducted by Nuclear Magnetic Resonance (NMR) without grinding the fabric into a fine powder. NaOH and MgBr 2 were compared in catalyzing the reaction between the epoxide groups of NPGDGE and the hydroxyl groups of cellulose. Possible reaction routes were discussed. Scanning electron microscopy (SEM) images showed that while the MgBr 2 -catalyzed reaction resulted in self-polymerization of NPGDGE, the NaOH-catalyzed reaction did not. Fourier transform infrared spectroscopy (FTIR) showed that at high NaOH concentration cellulose restructures from allomorph I to II. NMR studies verified the incorporation of NPGDGE into cotton fabrics with a clear NMR signal, and confirmed that at higher NaOH concentration the efficiency of grafting of NPGDGE was increased. This demonstrates that use of solid state NMR directly on woven fabric samples can simultaneously characterize chemical modification and crystalline polymorph of cotton. No loss of tensile strength was observed for cotton fabrics modified with NPGDGE. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Comparative mass spectrometry & nuclear magnetic resonance metabolomic approaches for nutraceuticals quality control analysis: a brief review.

    PubMed

    Farag, Mohamed A

    2014-01-01

    The number of botanical dietary supplements in the market has recently increased primarily due to increased health awareness. Standardization and quality control of the constituents of these plant extracts is an important topic, particularly when such ingredients are used long term as dietary supplements, or in cases where higher doses are marketed as drugs. The development of fast, comprehensive, and effective untargeted analytical methods for plant extracts is of high interest. Nuclear magnetic resonance spectroscopy and mass spectrometry are the most informative tools, each of which enables high-throughput and global analysis of hundreds of metabolites in a single step. Although only one of the two techniques is utilized in the majority of plant metabolomics applications, there is a growing interest in combining the data from both platforms to effectively unravel the complexity of plant samples. The application of combined MS and NMR in the quality control of nutraceuticals forms the major part of this review. Finally I will look at the future developments and perspectives of these two technologies for the quality control of herbal materials.

  19. Fluorine-19 nuclear magnetic resonance of chimeric antigen receptor T cell biodistribution in murine cancer model.

    PubMed

    Chapelin, Fanny; Gao, Shang; Okada, Hideho; Weber, Thomas G; Messer, Karen; Ahrens, Eric T

    2017-12-18

    Discovery of effective cell therapies against cancer can be accelerated by the adaptation of tools to rapidly quantitate cell biodistribution and survival after delivery. Here, we describe the use of nuclear magnetic resonance (NMR) 'cytometry' to quantify the biodistribution of immunotherapeutic T cells in intact tissue samples. In this study, chimeric antigen receptor (CAR) T cells expressing EGFRvIII targeting transgene were labeled with a perfluorocarbon (PFC) emulsion ex vivo and infused into immunocompromised mice bearing subcutaneous human U87 glioblastomas expressing EGFRvIII and luciferase. Intact organs were harvested at day 2, 7 and 14 for whole-sample fluorine-19 ( 19 F) NMR to quantitatively measure the presence of PFC-labeled CAR T cells, followed by histological validation. NMR measurements showed greater CAR T cell homing and persistence in the tumors and spleen compared to untransduced T cells. Tumor growth was monitored with bioluminescence imaging, showing that CAR T cell treatment resulted in significant tumor regression compared to untransduced T cells. Overall, 19 F NMR cytometry is a rapid and quantitative method to evaluate cell biodistribution, tumor homing, and fate in preclinical studies.

  20. High-Throughput Nuclear Magnetic Resonance Metabolomic Footprinting for Tissue Engineering

    PubMed Central

    Seagle, Christopher; Christie, Megan A.; Winnike, Jason H.; McClelland, Randall E.; Ludlow, John W.; O'Connell, Thomas M.; Gamcsik, Michael P.

    2008-01-01

    Abstract We report a high-throughput (HTP) nuclear magnetic resonance (NMR) method for analysis of media components and a metabolic schematic to help easily interpret the data. Spin-lattice relaxation values and concentrations were measured for 19 components and 2 internal referencing agents in pure and 2-day conditioned, hormonally defined media from a 3-dimensional (3D) multicoaxial human bioartificial liver (BAL). The 1H NMR spectral signal-to-noise ratio is 21 for 0.16 mM alanine in medium and is obtained in 12 min using a 400 MHz NMR spectrometer. For comparison, 2D gel cultures and 3D multicoaxial BALs were batch cultured, with medium changed every day for 15 days after inoculation with human liver cells in Matrigel–collagen type 1 gels. Glutamine consumption was higher by day 8 in the BAL than in 2D culture; lactate production was lower through the 15-day culture period. Alanine was the primary amino acid produced and tracked with lactate or urea production. Glucose and pyruvate consumption were similar in the BAL and 2D cultures. NMR analysis permits quality assurance of the bioreactor by identifying contaminants. Ethanol was observed because of a bioreactor membrane “wetting” procedure. A biochemical scheme is presented illustrating bioreactor metabolomic footprint results and demonstrating how this can be translated to modify bioreactor operational parameters or quality assurance issues. PMID:18544027

  1. Microwave temperature-jump nuclear magnetic resonance system for aqueous solutions

    NASA Astrophysics Data System (ADS)

    Kawakami, Masaru; Akasaka, Kazuyuki

    1998-09-01

    A microwave temperature-jump nuclear magnetic resonance (NMR) system suitable for aqueous solutions has been developed. A microwave pulse of a desired length is generated at a frequency of 2.46 GHz from a 1.3 kW magnetron, and is delivered through a waveguide and a coaxial cable to a coupling loop which works as an antenna to the dielectric resonator in the NMR probe. Inside the dielectric resonator, the microwave power is efficiently absorbed by the sample solution (about 100 μl) contained in a glass tube, causing a temperature jump by about 25 °C in less than 20 ms. The temperature after the jump can be maintained by applying intermittent microwave pulses of shorter length. A saddle-type radio-frequency coil is placed around the sample tube inside the hollow of the dielectric resonator to excite spins and detect NMR signals. Both the microwave pulses and the radio-frequency pulses are gated by a pulse programmer of the NMR spectrometer to form a desired temperature-jump pulse sequence. A mechanical mixing device is introduced, which significantly reduces the temperature gradient of the sample solution well within 100 ms after the jump. Application to an aqueous solution of ribonuclease A showed that the protein unfolds within 20 ms of microwave heating.

  2. Dynamic nuclear polarization-magnetic resonance imaging at low ESR irradiation frequency for ascorbyl free radicals.

    PubMed

    Ito, Shinji; Hyodo, Fuminori

    2016-02-19

    Highly water-soluble ubiquinone-0 (CoQ0) reacts with ascorbate monoanion (Asc) to mediate the production of ascorbyl free radicals (AFR). Using aqueous reaction mixture of CoQ0 and Asc, we obtained positively enhanced dynamic nuclear polarization (DNP)-magnetic resonance (MR) images of the AFR at low frequency (ranging from 515 to 530 MHz) of electron spin resonance (ESR) irradiation. The shape of the determined DNP spectrum was similar to ESR absorption spectra with doublet spectral peaks. The relative locational relationship of spectral peaks in the DNP spectra between the AFR (520 and 525 MHz), (14)N-labeled carbamoyl-PROXYL ((14)N-CmP) (526.5 MHz), and Oxo63 (522 MHz) was different from that in the X-band ESR spectra, but were similar to that in the 300-MHz ESR spectra. The ratio of DNP enhancement to radical concentration for the AFR was higher than those for (14)N-CmP, Oxo63, and flavin semiquinone radicals. The spectroscopic DNP properties observed for the AFR were essentially the same as those for AFR mediated by pyrroloquinoline quinone. Moreover, we made a success of in vivo DNP-MR imaging of the CoQ0-mediated AFR which was administered by the subcutaneous and oral injections as an imaging probe.

  3. Metabolomics with Nuclear Magnetic Resonance Spectroscopy in a Drosophila melanogaster Model of Surviving Sepsis

    PubMed Central

    Bakalov, Veli; Amathieu, Roland; Triba, Mohamed N.; Clément, Marie-Jeanne; Reyes Uribe, Laura; Le Moyec, Laurence; Kaynar, Ata Murat

    2016-01-01

    Patients surviving sepsis demonstrate sustained inflammation, which has been associated with long-term complications. One of the main mechanisms behind sustained inflammation is a metabolic switch in parenchymal and immune cells, thus understanding metabolic alterations after sepsis may provide important insights to the pathophysiology of sepsis recovery. In this study, we explored metabolomics in a novel Drosophila melanogaster model of surviving sepsis using Nuclear Magnetic Resonance (NMR), to determine metabolite profiles. We used a model of percutaneous infection in Drosophila melanogaster to mimic sepsis. We had three experimental groups: sepsis survivors (infected with Staphylococcus aureus and treated with oral linezolid), sham (pricked with an aseptic needle), and unmanipulated (positive control). We performed metabolic measurements seven days after sepsis. We then implemented metabolites detected in NMR spectra into the MetExplore web server in order to identify the metabolic pathway alterations in sepsis surviving Drosophila. Our NMR metabolomic approach in a Drosophila model of recovery from sepsis clearly distinguished between all three groups and showed two different metabolomic signatures of inflammation. Sham flies had decreased levels of maltose, alanine, and glutamine, while their level of choline was increased. Sepsis survivors had a metabolic signature characterized by decreased glucose, maltose, tyrosine, beta-alanine, acetate, glutamine, and succinate. PMID:28009836

  4. Nuclear magnetic resonance study of water mobility in pasta filata and non-pasta filata mozzarella.

    PubMed

    Kuo, M I; Gunasekaran, S; Johnson, M; Chen, C

    2001-09-01

    Changes in molecular mobility of water in pasta filata and non-pasta filata Mozzarella cheeses were investigated during the first 10 d of storage using nuclear magnetic resonance (NMR) relaxation techniques. Water in pasta filata Mozzarella was classified into two fractions by spin-spin relaxation times, T21 and T22, and corresponding proton intensities, A1 and A2, representing low and high molecular mobility, respectively. Increase in A1 (and decrease in A2) suggested that, there was a redistribution of water from more- to less-mobile fraction (from T22 to T21 fraction) during the first 10 d of storage. The NMR data did not indicate the two-state behavior of water molecules in non-pasta filata Mozzarella. However, the T2 values of non-pasta filata Mozzarella were comparable to the T21 values of pasta filata Mozzarella indicating that the molecular mobility of water in non-pasta filata Mozzarella is comparable to that of the less mobile water fraction in pasta filata Mozzarella. Generally, T2 and T1 values of pasta filata and non-pasta filata Mozzarella cheeses increased during the 10-d storage. This is believed to be due to structural changes in the protein matrix.

  5. Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

    PubMed Central

    Wang, Xianlong; Wang, Chengfei; Zhao, Hui

    2012-01-01

    Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In order to differentiate the error due to the chemical shielding tensor calculation from that due to the inadequacy of the molecular geometry prediction, single-crystal X-ray diffraction determined structures were used to build the isolated molecule models for calculating the chemical shifts. The results were compared with those obtained using the calculated geometries at the B3LYP/6-31G(d) level. The isotropic chemical shielding constants computed at different levels have strong linear correlations even though the absolute values differ in tens of ppm. The root-mean-square difference between the experimental chemical shifts and the calculated values is approximately 5 ppm for the calculations based on the X-ray structures, but more than 10 ppm for the calculations based on the computed geometries. The result indicates that the popular theoretical models are adequate in calculating the chemical shifts while an accurate molecular geometry is more critical. PMID:23203134

  6. New insights into pre-lithiation kinetics of graphite anodes via nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Holtstiege, Florian; Schmuch, Richard; Winter, Martin; Brunklaus, Gunther; Placke, Tobias

    2018-02-01

    Pre-lithiation of anode materials can be an effective method to compensate active lithium loss which mainly occurs in the first few cycles of a lithium ion battery (LIB), due to electrolyte decomposition and solid electrolyte interphase (SEI) formation at the surface of the anode. There are many different pre-lithiation methods, whereas pre-lithiation using metallic lithium constitutes the most convenient and widely utilized lab procedure in literature. In this work, for the first time, solid state nuclear magnetic resonance spectroscopy (NMR) is applied to monitor the reaction kinetics of the pre-lithiation process of graphite with lithium. Based on static 7Li NMR, we can directly observe both the dissolution of lithium metal and parallel formation of LiCx species in the obtained NMR spectra with time. It is also shown that the degree of pre-lithiation as well as distribution of lithium metal on the electrode surface have a strong impact on the reaction kinetics of the pre-lithiation process and on the remaining amount of lithium metal. Overall, our findings are highly important for further optimization of pre-lithiation methods for LIB anode materials, both in terms of optimized pre-lithiation time and appropriate amounts of lithium metal.

  7. Quantitative nuclear magnetic resonance for additives determination in an electrolytic nickel bath.

    PubMed

    Ostra, Miren; Ubide, Carlos; Vidal, Maider

    2011-02-01

    The use of proton nuclear magnetic resonance (¹H-NMR) for the quantitation of additives in a commercial electrolytic nickel bath (Supreme Plus Brilliant, Atotech formulation) is reported. A simple and quick method is described that needs only the separation of nickel ions by precipitation with NaOH. The four additives in the bath (A-5(2X), leveler; Supreme Plus Brightener (SPB); SA-1, leveler; NPA, wetting agent; all of them are commercial names from Atotech) can be quantified, whereas no other analytical methods have been found in the literature for SA-1 and NPA. Two calibration methods have been tried: integration of NMR signals with the use of a proper internal standard and partial least squares regression applied to the characteristic NMR peaks. The multivariate method was preferred because of accuracy and precision. Multivariate limits of detection of about 4 mL L⁻¹ A-5(2X), 0.4 mL L⁻¹ SPB, 0.2 mL L⁻¹ SA-1 and 0.6 mL L⁻¹ NPA were found. The dynamic ranges are suitable to follow the concentration of additives in the bath along electrodeposition. ¹H-NMR spectra provide evidence for SPB and SA-1 consumption (A-5(2X) and NPA keep unchanged along the process) and the growth of some products from SA-1 degradation can be followed. The method can, probably, be extended to other electrolytic nickel baths.

  8. Rheological and nuclear magnetic resonance (NMR) study of the hydration and heating of undeveloped wheat doughs.

    PubMed

    Lopes-da-Silva, J A; Santos, Dora M J; Freitas, Andreia; Brites, Carla; Gil, Ana M

    2007-07-11

    The undeveloped doughs of two wheat flours differing in technological performance were characterized at the supramolecular level, by fundamental small-deformation oscillatory rheology and shear viscometry, and at the molecular level, by nuclear magnetic resonance (NMR) spectroscopy. For the harder variety, the higher storage moduli indicated lower mobility of the protein/water matrix in the 0.001-100 s range. Conversely, 1H NMR indicated higher molecular mobility in the sub-microsecond range for protein/water, whereas starch was found to be generally more hindered. It is suggested that faster protein/water motions are at the basis of the higher structural rearrangement indicated by tan delta for the harder variety. Rheological effects of heating-cooling reflect mainly starch behavior, whereas 1H NMR spectra and relaxation times give additional information on component mixing and molecular mobility. The heated softer variety dough formed a rigid lattice and, although a similar tendency was seen for the hard variety, all of its components remained more mobile. About 60% of starch crystallizes in both varieties, which may explain their similar rheological behaviors upon cooling.

  9. Solution and Solid State Nuclear Magnetic Resonance Spectroscopic Characterization of Efavirenz.

    PubMed

    Sousa, Eduardo Gomes Rodrigues de; Carvalho, Erika Martins de; San Gil, Rosane Aguiar da Silva; Santos, Tereza Cristina Dos; Borré, Leandro Bandeira; Santos-Filho, Osvaldo Andrade; Ellena, Javier

    2016-09-01

    Samples of efavirenz (EFZ) were evaluated to investigate the influence of the micronization process on EFZ stability. A combination of X-ray diffraction, thermal analysis, FTIR, observations of isotropic chemical shifts of (1)H in distinct solvents, their temperature dependence and spin-lattice relaxation time constants (T1), solution (1D and 2D) (13)C nuclear magnetic resonance (NMR), and solid-state (13)C NMR (CPMAS NMR) provides valuable structural information and structural elucidation of micronized EFZ and heptane-recrystallized polymorphs (EFZ/HEPT). This study revealed that the micronization process did not affect the EFZ crystalline structure. It was observed that the structure of EFZ/HEPT is in the same form as that obtained from ethyl acetate/hexane, as shown in the literature. A comparison of the solid-state NMR spectra revealed discrepancies regarding the assignments of some carbons published in the literature that have been resolved. Copyright © 2016 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

  10. A biofilm microreactor system for simultaneous electrochemical and nuclear magnetic resonance techniques.

    PubMed

    Renslow, R S; Babauta, J T; Majors, P D; Mehta, H S; Ewing, R J; Ewing, T W; Mueller, K T; Beyenal, H

    2014-01-01

    Nuclear magnetic resonance (NMR) techniques are ideally suited for the study of biofilms and for probing their microenvironments because these techniques allow for noninvasive interrogation and in situ monitoring with high resolution. By combining NMR with simultaneous electrochemical techniques, it is possible to sustain and study live biofilms respiring on electrodes. Here, we describe a biofilm microreactor system, including a reusable and a disposable reactor, that allows for simultaneous electrochemical and NMR techniques (EC-NMR) at the microscale. Microreactors were designed with custom radio frequency resonator coils, which allowed for NMR measurements of biofilms growing on polarized gold electrodes. For an example application of this system we grew Geobacter sulfurreducens biofilms on electrodes. EC-NMR was used to investigate growth medium flow velocities and depth-resolved acetate concentration inside the biofilm. As a novel contribution we used Monte Carlo error analysis to estimate the standard deviations of the acetate concentration measurements. Overall, we found that the disposable EC-NMR microreactor provided a 9.7 times better signal-to-noise ratio over the reusable reactor. The EC-NMR biofilm microreactor system can ultimately be used to correlate extracellular electron transfer rates with metabolic reactions and explore extracellular electron transfer mechanisms.

  11. Recent Advances in Characterization of Lignin Polymer by Solution-State Nuclear Magnetic Resonance (NMR) Methodology

    PubMed Central

    Wen, Jia-Long; Sun, Shao-Long; Xue, Bai-Liang; Sun, Run-Cang

    2013-01-01

    The demand for efficient utilization of biomass induces a detailed analysis of the fundamental chemical structures of biomass, especially the complex structures of lignin polymers, which have long been recognized for their negative impact on biorefinery. Traditionally, it has been attempted to reveal the complicated and heterogeneous structure of lignin by a series of chemical analyses, such as thioacidolysis (TA), nitrobenzene oxidation (NBO), and derivatization followed by reductive cleavage (DFRC). Recent advances in nuclear magnetic resonance (NMR) technology undoubtedly have made solution-state NMR become the most widely used technique in structural characterization of lignin due to its versatility in illustrating structural features and structural transformations of lignin polymers. As one of the most promising diagnostic tools, NMR provides unambiguous evidence for specific structures as well as quantitative structural information. The recent advances in two-dimensional solution-state NMR techniques for structural analysis of lignin in isolated and whole cell wall states (in situ), as well as their applications are reviewed. PMID:28809313

  12. Introduction of the Floquet-Magnus expansion in solid-state nuclear magnetic resonance spectroscopy.

    PubMed

    Mananga, Eugène S; Charpentier, Thibault

    2011-07-28

    In this article, we present an alternative expansion scheme called Floquet-Magnus expansion (FME) used to solve a time-dependent linear differential equation which is a central problem in quantum physics in general and solid-state nuclear magnetic resonance (NMR) in particular. The commonly used methods to treat theoretical problems in solid-state NMR are the average Hamiltonian theory (AHT) and the Floquet theory (FT), which have been successful for designing sophisticated pulse sequences and understanding of different experiments. To the best of our knowledge, this is the first report of the FME scheme in the context of solid state NMR and we compare this approach with other series expansions. We present a modified FME scheme highlighting the importance of the (time-periodic) boundary conditions. This modified scheme greatly simplifies the calculation of higher order terms and shown to be equivalent to the Floquet theory (single or multimode time-dependence) but allows one to derive the effective Hamiltonian in the Hilbert space. Basic applications of the FME scheme are described and compared to previous treatments based on AHT, FT, and static perturbation theory. We discuss also the convergence aspects of the three schemes (AHT, FT, and FME) and present the relevant references. © 2011 American Institute of Physics

  13. Automatic analysis of nuclear-magnetic-resonance-spectroscopy clinical research data

    NASA Astrophysics Data System (ADS)

    Scott, Katherine N.; Wilson, David C.; Bruner, Angela P.; Lyles, Teresa A.; Underhill, Brandon; Geiser, Edward A.; Ballinger, J. Ray; Scott, James D.; Stopka, Christine B.

    1998-03-01

    A major problem of P-31 nuclear magnetic spectroscopy (MRS) in vivo applications is that when large data sets are acquired, the time invested in data reduction and analysis with currently available technologies may totally overshadow the time required for data acquisition. An example is out MRS monitoring of exercise therapy for patients with peripheral vascular disease. In these, the spectral acquisition requires 90 minutes per patient study, whereas data analysis and reduction requires 6-8 hours. Our laboratory currently uses the proprietary software SA/GE developed by General Electric. However, other software packages have similar limitations. When data analysis takes this long, the researcher does not have the rapid feedback required to ascertain the quality of data acquired nor the result of the study. This highly undesirable even in a research environment, but becomes intolerable in the clinical setting. The purpose of this report is to outline progress towards the development of an automated method for eliminating the spectral analysis burden on the researcher working in the clinical setting.

  14. Kinetic profile of amyloid formation in the presence of an aromatic inhibitor by nuclear magnetic resonance.

    PubMed

    Liu, Gai; Gaines, Jennifer C; Robbins, Kevin J; Lazo, Noel D

    2012-10-11

    The self-assembly of amyloid proteins into β-sheet rich assemblies is associated with human amyloidoses including Alzheimer's disease, Parkinson's disease, and type 2 diabetes. An attractive therapeutic strategy therefore is to develop small molecules that would inhibit protein self-assembly. Natural polyphenols are potential inhibitors of β-sheet formation. How these compounds affect the kinetics of self-assembly studied by thioflavin T (ThT) fluorescence is not understood primarily because their presence interferes with ThT fluorescence. Here, we show that by plotting peak intensities from nuclear magnetic resonance (NMR) against incubation time, kinetic profiles in the presence of the polyphenol can be obtained from which kinetic parameters of self-assembly can be easily determined. In applying this technique to the self-assembly of the islet amyloid polypeptide in the presence of curcumin, a biphenolic compound found in turmeric, we show that the kinetic profile is atypical in that it shows a prenucleation period during which there is no observable decrease in NMR peak intensities.

  15. Characterization of proton exchange membrane materials for fuel cells by solid state nuclear magnetic resonance

    SciTech Connect

    Kong, Zueqian

    2010-01-01

    Solid-state nuclear magnetic resonance (NMR) has been used to explore the nanometer-scale structure of Nafion, the widely used fuel cell membrane, and its composites. We have shown that solid-state NMR can characterize chemical structure and composition, domain size and morphology, internuclear distances, molecular dynamics, etc. The newly-developed water channel model of Nafion has been confirmed, and important characteristic length-scales established. Nafion-based organic and inorganic composites with special properties have also been characterized and their structures elucidated. The morphology of Nafion varies with hydration level, and is reflected in the changes in surface-to-volume (S/V) ratio of the polymer obtained by small-anglemore » X-ray scattering (SAXS). The S/V ratios of different Nafion models have been evaluated numerically. It has been found that only the water channel model gives the measured S/V ratios in the normal hydration range of a working fuel cell, while dispersed water molecules and polymer ribbons account for the structures at low and high hydration levels, respectively.« less

  16. Nuclear magnetic resonance characterization of metabolite disorder in orange trees caused by citrus sudden death disease.

    PubMed

    Prestes, Rosilene A; Colnago, Luiz A; Forato, Lucimara A; Carrilho, Emanuel; Bassanezi, Renato B; Wulff, Nelson A

    2009-01-01

    Citrus sudden death (CSD) is a new disease of sweet orange and mandarin trees grafted on Rangpur lime and Citrus volkameriana rootstocks. It was first seen in Brazil in 1999, and has since been detected in more than four million trees. The CSD causal agent is unknown and the current hypothesis involves a virus similar to Citrus tristeza virus or a new virus named Citrus sudden death-associated virus. CSD symptoms include generalized foliar discoloration, defoliation and root death, and, in most cases, it can cause tree death. One of the unique characteristics of CSD disease is the presence of a yellow stain in the rootstock bark near the bud union. This region also undergoes profound anatomical changes. In this study, we analyse the metabolic disorder caused by CSD in the bark of sweet orange grafted on Rangpur lime by nuclear magnetic resonance (NMR) spectroscopy and imaging. The imaging results show the presence of a large amount of non-functional phloem in the rootstock bark of affected plants. The spectroscopic analysis shows a high content of triacylglyceride and sucrose, which may be related to phloem blockage close to the bud union. We also propose that, without knowing the causal CSD agent, the determination of oil content in rootstock bark by low-resolution NMR can be used as a complementary method for CSD diagnosis, screening about 300 samples per hour.

  17. A reactor for high-throughput high-pressure nuclear magnetic resonance spectroscopy

    SciTech Connect

    Beach, N. J.; Knapp, S. M. M.; Landis, C. R., E-mail: landis@chem.wisc.edu

    The design of a reactor for operando nuclear magnetic resonance (NMR) monitoring of high-pressure gas-liquid reactions is described. The Wisconsin High Pressure NMR Reactor (WiHP-NMRR) design comprises four modules: a sapphire NMR tube with titanium tube holder rated for pressures as high as 1000 psig (68 atm) and temperatures ranging from −90 to 90 °C, a gas circulation system that maintains equilibrium concentrations of dissolved gases during gas-consuming or gas-releasing reactions, a liquid injection apparatus that is capable of adding measured amounts of solutions to the reactor under high pressure conditions, and a rapid wash system that enables the reactor tomore » be cleaned without removal from the NMR instrument. The WiHP-NMRR is compatible with commercial 10 mm NMR probes. Reactions performed in the WiHP-NMRR yield high quality, information-rich, and multinuclear NMR data over the entire reaction time course with rapid experimental turnaround.« less

  18. Anti-saturation system for surface nuclear magnetic resonance in efficient groundwater detection

    NASA Astrophysics Data System (ADS)

    Lin, Jun; Zhang, Yang; Yang, Yujing; Sun, Yong; Lin, Tingting

    2017-06-01

    Compared to other geophysical techniques, the surface nuclear magnetic resonance (SNMR) method could provide unique insights into the hydrologic properties of groundwater in the subsurface. However, the SNMR signal is in the order of nanovolts (10-9 V), and the complex environmental noise, i.e., the spike and the harmony noise (10-4 V), can reach up to 105 times the signal amplitude. Saturation of the amplifier is therefore a serious problem in current SNMR systems. In this study, we propose an anti-saturation method based on an instantaneous floating-point amplifier. The gain of a programmable amplifier is controlled by the value of the input signal. A regulating speed of 50 kS/s is thus achieved to satisfy the self-adaptive adjustment of the real-time SNMR system, which replaces the original man-made setting gain. A large dynamic range of 192.65 dB with a 24-bit high speed analog-digital converter module is then implemented. Compared to traditional SNMR instruments, whose magnification factor is fixed during the experiment, our system can effectively inhibit the distortion of the SNMR signal in both laboratory and field settings. Furthermore, an improved SNR, which is realized by the real-time SNMR system, enables the accurate inversion of the aquifer. Our study broadens the applicability of SNMR systems to use in and around developed areas.

  19. Validation of nuclear magnetic resonance structures of proteins and nucleic acids: hydrogen geometry and nomenclature.

    PubMed

    Doreleijers, J F; Vriend, G; Raves, M L; Kaptein, R

    1999-11-15

    A statistical analysis is reported of 1,200 of the 1,404 nuclear magnetic resonance (NMR)-derived protein and nucleic acid structures deposited in the Protein Data Bank (PDB) before 1999. Excluded from this analysis were the entries not yet fully validated by the PDB and the more than 100 entries that contained < 95% of the expected hydrogens. The aim was to assess the geometry of the hydrogens in the remaining structures and to provide a check on their nomenclature. Deviations in bond lengths, bond angles, improper dihedral angles, and planarity with respect to estimated values were checked. More than 100 entries showed anomalous protonation states for some of their amino acids. Approximately 250,000 (1.7%) atom names differed from the consensus PDB nomenclature. Most of the inconsistencies are due to swapped prochiral labeling. Large deviations from the expected geometry exist for a considerable number of entries, many of which are average structures. The most common causes for these deviations seem to be poor minimization of average structures and an improper balance between force-field constraints for experimental and holonomic data. Some specific geometric outliers are related to the refinement programs used. A number of recommendations for biomolecular databases, modeling programs, and authors submitting biomolecular structures are given.

  20. Solution state nuclear magnetic resonance spectroscopy for biological metabolism and pathway intermediate analysis.

    PubMed

    Nealon, Gareth L; Howard, Mark J

    2016-12-15

    Using nuclear magnetic resonance (NMR) spectroscopy in the study of metabolism has been immensely popular in medical- and health-related research but has yet to be widely applied to more fundamental biological problems. This review provides some NMR background relevant to metabolism, describes why 1 H NMR spectra are complex as well as introducing relevant terminology and definitions. The applications and practical considerations of NMR metabolic profiling and 13 C NMR-based flux analyses are discussed together with the elegant 'enzyme trap' approach for identifying novel metabolic pathway intermediates. The importance of sample preparation and data analysis are also described and explained with reference to data precision and multivariate analysis to introduce researchers unfamiliar with NMR and metabolism to consider this technique for their research interests. Finally, a brief glance into the future suggests NMR-based metabolism has room to expand in the 21st century through new isotope labels, and NMR technologies and methodologies. © 2016 The Author(s). published by Portland Press Limited on behalf of the Biochemical Society.

  1. Parameters and symbols for use in nuclear magnetic resonance (IUPAC recommendations 1997).

    PubMed

    Harris, R K; Kowalewski, J; Cabral de Menezes, S

    1998-01-01

    NMR is now frequently the technique of choice for the determination of chemical structure in solution. Its uses also span structure in solids and mobility at the molecular level in all phases. The research literature in the subject is vast and ever-increasing. Unfortunately, many articles do not contain sufficient information for experiments to be repeated elsewhere, and there are many variations in the usage of symbols for the same physical quantity. It is the aim of the present recommendations to provide simple check-lists that will enable such problems to be minimised in a way that is consistent with general IUPAC formulation. The area of medical NMR and imaging is not specifically addressed in these recommendations, which are principally aimed at the mainstream use of NMR by chemists (of all sub-disciplines) and by many physicists, biologists, materials scientists and geologists etc. working with NMR. The document presents recommended notation for use in journal publications involving a significant contribution of nuclear magnetic resonance (NMR) spectroscopy. The recommendations are in two parts: (1) Experimental parameters which should be listed so that the work in question can be repeated elsewhere. (2) A list of symbols (using Roman or Greek characters) to be used for quantities relevant to NMR.

  2. Validation of pharmaceutical potency determinations by quantitative nuclear magnetic resonance spectrometry.

    PubMed

    Webster, Gregory K; Marsden, Ian; Pommerening, Cynthia A; Tyrakowski, Christina M

    2010-05-01

    With the changing development paradigms in the pharmaceutical industry, laboratories are challenged to release materials for clinical studies with rapid turnaround times. To minimize cost demands, many businesses are looking to develop ways of using early Good Manufacturing Practice (GMP) materials of active pharmaceutical ingredients (API) for Good Laboratory Practice (GLP) toxicology studies. To make this happen, the analytical laboratory releases the material by one of three scenarios: (1) holding the GLP release until full GMP testing is ready, (2) issuing a separate lot number for a portion of the GMP material and releasing the material for GLP use, or (3) releasing the lot of material for GLP using alternate (equivalent) method(s) not specified for GMP release testing. Many companies are finding the third scenario to be advantageous in terms of cost and efficiency through the use of quantitative nuclear magnetic resonance (q-NMR). The use of q-NMR has proved to be a single-point replacement for routine early development testing that previously combined elements of identity testing, chromatographic assay, moisture analysis, residual solvent analysis, and elemental analysis. This study highlights that q-NMR can be validated to meet current regulatory analytical method guidelines for routine pharmaceutical analysis.

  3. Direct nuclear magnetic resonance observation of odorant binding to mouse odorant receptor MOR244-3.

    PubMed

    Burger, Jessica L; Jeerage, Kavita M; Bruno, Thomas J

    2016-06-01

    Mammals are able to perceive and differentiate a great number of structurally diverse odorants through the odorant's interaction with odorant receptors (ORs), proteins found within the cell membrane of olfactory sensory neurons. The natural gas industry has used human olfactory sensitivity to sulfur compounds (thiols, sulfides, etc.) to increase the safety of fuel gas transport, storage, and use through the odorization of this product. In the United States, mixtures of sulfur compounds are used, but the major constituent of odorant packages is 2-methylpropane-2-thiol, also known as tert-butyl mercaptan. It has been fundamentally challenging to understand olfaction and odorization due to the low affinity of odorous ligands to the ORs and the difficulty in expressing a sufficient number of OR proteins. Here, we directly observed the binding of tert-butyl mercaptan and another odiferous compound, cis-cyclooctene, to mouse OR MOR244-3 on living cells by saturation transfer difference (STD) nuclear magnetic resonance (NMR) spectroscopy. This effort lays the groundwork for resolving molecular mechanisms responsible for ligand binding and resulting signaling, which in turn will lead to a clearer understanding of odorant recognition and competition. Published by Elsevier Inc.

  4. Increased reliability of nuclear magnetic resonance protein structures by consensus structure bundles.

    PubMed

    Buchner, Lena; Güntert, Peter

    2015-02-03

    Nuclear magnetic resonance (NMR) structures are represented by bundles of conformers calculated from different randomized initial structures using identical experimental input data. The spread among these conformers indicates the precision of the atomic coordinates. However, there is as yet no reliable measure of structural accuracy, i.e., how close NMR conformers are to the "true" structure. Instead, the precision of structure bundles is widely (mis)interpreted as a measure of structural quality. Attempts to increase precision often overestimate accuracy by tight bundles of high precision but much lower accuracy. To overcome this problem, we introduce a protocol for NMR structure determination with the software package CYANA, which produces, like the traditional method, bundles of conformers in agreement with a common set of conformational restraints but with a realistic precision that is, throughout a variety of proteins and NMR data sets, a much better estimate of structural accuracy than the precision of conventional structure bundles. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Nuclear magnetic resonance based metabolomics and liver diseases: Recent advances and future clinical applications.

    PubMed

    Amathieu, Roland; Triba, Mohamed Nawfal; Goossens, Corentine; Bouchemal, Nadia; Nahon, Pierre; Savarin, Philippe; Le Moyec, Laurence

    2016-01-07

    Metabolomics is defined as the quantitative measurement of the dynamic multiparametric metabolic response of living systems to pathophysiological stimuli or genetic modification. It is an "omics" technique that is situated downstream of genomics, transcriptomics and proteomics. Metabolomics is recognized as a promising technique in the field of systems biology for the evaluation of global metabolic changes. During the last decade, metabolomics approaches have become widely used in the study of liver diseases for the detection of early biomarkers and altered metabolic pathways. It is a powerful technique to improve our pathophysiological knowledge of various liver diseases. It can be a useful tool to help clinicians in the diagnostic process especially to distinguish malignant and non-malignant liver disease as well as to determine the etiology or severity of the liver disease. It can also assess therapeutic response or predict drug induced liver injury. Nevertheless, the usefulness of metabolomics is often not understood by clinicians, especially the concept of metabolomics profiling or fingerprinting. In the present work, after a concise description of the different techniques and processes used in metabolomics, we will review the main research on this subject by focusing specifically on in vitro proton nuclear magnetic resonance spectroscopy based metabolomics approaches in human studies. We will first consider the clinical point of view enlighten physicians on this new approach and emphasis its future use in clinical "routine".

  6. Detecting unfrozen sediments below thermokarst lakes with surface nuclear magnetic resonance

    USGS Publications Warehouse

    Parsekian, Andrew D.; Grosse, Guido; Walbrecker, Jan O.; Müller-Petke, Mike; Keating, Kristina; Liu, Lin; Jones, Benjamin M.; Knight, Rosemary

    2013-01-01

    A talik is a layer or body of unfrozen ground that occurs in permafrost due to an anomaly in thermal, hydrological, or hydrochemical conditions. Information about talik geometry is important for understanding regional surface water and groundwater interactions as well as sublacustrine methane production in thermokarst lakes. Due to the direct measurement of unfrozen water content, surface nuclear magnetic resonance (NMR) is a promising geophysical method for noninvasively estimating talik dimensions. We made surface NMR measurements on thermokarst lakes and terrestrial permafrost near Fairbanks, Alaska, and confirmed our results using limited direct measurements. At an 8 m deep lake, we observed thaw bulb at least 22 m below the surface; at a 1.4 m deep lake, we detected a talik extending between 5 and 6 m below the surface. Our study demonstrates the value that surface NMR may have in the cryosphere for studies of thermokarst lake hydrology and their related role in the carbon cycle.

  7. The degree and nature of radiation damage in zircon observed by 29Si nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Farnan, I.; Salje, E. K. H.

    2001-02-01

    A quantitative analysis of 29Si nuclear magnetic resonance spectra of radiation damaged, natural zircons showed that the local structure in crystalline and amorphous regions depend explicitly on radiation dose. Nonpercolating amorphous islands of high density "glass" within the crystalline matrix show a low interconnectivity of SiO4 tetrahedra. This structural state is quite different from that of the high dose, percolating regions of low density glass with more polymerised tetrahedra. A continuous nonlinear dose dependence between the high and low density glass states is reported. A continuous evolution of the local structure of the crystalline phase up to the percolation point is also reported. No phase separation into binary oxides was observed. The total number of permanently displaced atoms per α-recoil event is ˜3800 atoms for low radiation doses and decreases to ˜2000 atoms for 10×1018 α events/g. No indication of partitioning of paramagnetic impurities between crystalline and amorphous regions was found for these natural zircons. The amorphous fractions of the metamict zircons were determined as a function of their accumulated radiation dose. These values coincide closely with those recently determined by x-ray diffraction studies. They are much greater than previously assumed based on density measurements. The dose dependence is consistent with the concept of direct impact amorphization in the atomic cascade following an α-recoil event.

  8. Novel 1H low field nuclear magnetic resonance applications for the field of biodiesel

    PubMed Central

    2013-01-01

    Background Biodiesel production has increased dramatically over the last decade, raising the need for new rapid and non-destructive analytical tools and technologies. 1H Low Field Nuclear Magnetic Resonance (LF-NMR) applications, which offer great potential to the field of biodiesel, have been developed by the Phyto Lipid Biotechnology Lab research team in the last few years. Results Supervised and un-supervised chemometric tools are suggested for screening new alternative biodiesel feedstocks according to oil content and viscosity. The tools allowed assignment into viscosity groups of biodiesel-petrodiesel samples whose viscosity is unknown, and uncovered biodiesel samples that have residues of unreacted acylglycerol and/or methanol, and poorly separated and cleaned glycerol and water. In the case of composite materials, relaxation time distribution, and cross-correlation methods were successfully applied to differentiate components. Continuous distributed methods were also applied to calculate the yield of the transesterification reaction, and thus monitor the progress of the common and in-situ transesterification reactions, offering a tool for optimization of reaction parameters. Conclusions Comprehensive applied tools are detailed for the characterization of new alternative biodiesel resources in their whole conformation, monitoring of the biodiesel transesterification reaction, and quality evaluation of the final product, using a non-invasive and non-destructive technology that is new to the biodiesel research area. A new integrated computational-experimental approach for analysis of 1H LF-NMR relaxometry data is also presented, suggesting improved solution stability and peak resolution. PMID:23590829

  9. Redox-dependent structure change and hyperfine nuclear magnetic resonance shifts in cytochrome c

    SciTech Connect

    Feng, Yiquing; Roder, H.; Englander, S.W.

    1990-04-10

    Proton nuclear magnetic resonance assignments for reduced and oxidized equine cytochrome c show that many individual protons exhibit different chemical shifts in the two protein forms, reflecting diamagnetic shift effects due to structure change, and in addition contact and pseudocontact shifts that occur only in the paramagnetic oxidized form. To evaluate the chemical shift differences for structure change, the authors removed the pseudocontact shift contribution by a calculation based on knowledge of the electron spin g tensor. The g-tensor calculation, when repeated using only 12 available C{sub {alpha}}H proton resonances for cytochrom c from tuna, proved to be remarkably stable.more » The derived g tensor was then used together with spatial coordinates for the oxidized form to calculate the pseudocontact shift contribution to proton resonances at 400 identifiable sites throughout the protein, so that the redox-dependent chemical shift discrepancy, could be evaluated. Large residual changes in chemical shift define the Fermi contact shifts, where are found as expected to be limited to the immediate covalent structure of the heme and its ligands and to be asymmetrically distributed over the heme. The chemical shift discrepancies observed appear in the main to reflect structure-dependent diamagnetic shifts rather than hyperfine effects due to displacements in the pseudocontact shift field. Although 51 protons in 29 different residues exhibit significant chemical shift changes, the general impressions one of small structural adjustments to redox-dependent strain rather than sizeable structural displacements or rearrangements.« less

  10. Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals.

    PubMed

    Hartman, Joshua D; Beran, Gregory J O

    2014-11-11

    First-principles chemical shielding tensor predictions play a critical role in studying molecular crystal structures using nuclear magnetic resonance. Fragment-based electronic structure methods have dramatically improved the ability to model molecular crystal structures and energetics using high-level electronic structure methods. Here, a many-body expansion fragment approach is applied to the calculation of chemical shielding tensors in molecular crystals. First, the impact of truncating the many-body expansion at different orders and the role of electrostatic embedding are examined on a series of molecular clusters extracted from molecular crystals. Second, the ability of these techniques to assign three polymorphic forms of the drug sulfanilamide to the corresponding experimental (13)C spectra is assessed. This challenging example requires discriminating among spectra whose (13)C chemical shifts differ by only a few parts per million (ppm) across the different polymorphs. Fragment-based PBE0/6-311+G(2d,p) level chemical shielding predictions correctly assign these three polymorphs and reproduce the sulfanilamide experimental (13)C chemical shifts with 1 ppm accuracy. The results demonstrate that fragment approaches are competitive with the widely used gauge-invariant projector augmented wave (GIPAW) periodic density functional theory calculations.

  11. A general nuclear magnetic resonance analysis of hetero-association of aromatic molecules in aqueous solution

    NASA Astrophysics Data System (ADS)

    Veselkov, Alexei N.; Evstigneev, Maxim P.; Veselkov, Dennis A.; Davies, David B.

    2001-08-01

    A general nuclear magnetic resonance analysis of a statistical-thermodynamical model of hetero-association of aromatic molecules in solution has been developed to take "edge effects" into consideration, i.e., the dependence of proton chemical shifts on the position of the molecule situated inside or at the edge of the aggregate. This generalized approach is compared with a previously published model, where an average contribution to proton shielding is considered irrespective of the position of the molecule in the stack. Association parameters have been determined from experimental concentration and temperature dependences of 500 MHz proton chemical shifts of the hetero-association of the acridine dye, proflavine, and the phenanthridinium dye, ethidium bromide, in aqueous solution. Differences in the parameters in the range 10%-30% calculated using the basic and generalized approaches have been found to depend substantially on the magnitude of the equilibrium hetero-association constant Khet—the larger the value of Khet, the higher the discrepancy between the two methods.

  12. Characterization of local motions in proteins detected by nuclear magnetic resonance relaxation studies

    NASA Astrophysics Data System (ADS)

    Fischer, Mark William Frederick

    1998-08-01

    The study of protein structure and function is incomplete without an understanding of protein dynamics. We use nuclear magnetic resonance (NMR) relaxation studies to probe pico and nano second dynamics in E. coli flavodoxin, measuring both 15N and 13C/sp/prime relaxation. Observing poor correlation between the generalized order parameters, S2, for the N-NH and C'-Cα vectors in this nearly spherical molecule, we conclude that local or semi-local anisotropic motions are present. A new experiment is introduced from which the cross correlation, Rcc, between the carbonyl chemical shift anisotropy relaxation and the C'- Cα dipole-dipole relaxation is obtained. Theoretical modeling of the behavior of S2 N- NH,/ S2C/sp/prime-C/sb[α], and Rcc under specific anisotropic motions allows the construction of motional restriction maps. Analyzing our experimental data in terms of these motional maps allows for the identification of local motions which might otherwise have gone undetected and, more importantly, allows for the nature of the motions to be characterized. This is demonstrated for several helices of flavodoxin which appear to be executing concerted limited rotations about their helical axes.

  13. Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Loquet, Antoine; Tolchard, James; Berbon, Melanie; Martinez, Denis; Habenstein, Birgit

    2017-09-17

    Supramolecular protein assemblies play fundamental roles in biological processes ranging from host-pathogen interaction, viral infection to the propagation of neurodegenerative disorders. Such assemblies consist in multiple protein subunits organized in a non-covalent way to form large macromolecular objects that can execute a variety of cellular functions or cause detrimental consequences. Atomic insights into the assembly mechanisms and the functioning of those macromolecular assemblies remain often scarce since their inherent insolubility and non-crystallinity often drastically reduces the quality of the data obtained from most techniques used in structural biology, such as X-ray crystallography and solution Nuclear Magnetic Resonance (NMR). We here present magic-angle spinning solid-state NMR spectroscopy (SSNMR) as a powerful method to investigate structures of macromolecular assemblies at atomic resolution. SSNMR can reveal atomic details on the assembled complex without size and solubility limitations. The protocol presented here describes the essential steps from the production of 13 C/ 15 N isotope-labeled macromolecular protein assemblies to the acquisition of standard SSNMR spectra and their analysis and interpretation. As an example, we show the pipeline of a SSNMR structural analysis of a filamentous protein assembly.

  14. Modelling studies in aqueous solution of lanthanide (III) chelates designed for nuclear magnetic resonance biomedical applications

    NASA Astrophysics Data System (ADS)

    Henriques, E. S.; Geraldes, C. F. G. C.; Ramos, M. J.

    Molecular dynamics simulations and complementary modelling studies have been carried out for the [Gd(DOTA)·(H2O)]- and [Tm(DOTP)]5- chelates in aqueous media, to provide a better understanding of several structural and dynamical properties of these versatile nuclear magnetic resonance (NMR) probes, including coordination shells and corresponding water exchange mechanisms, and interactions of these complexes with alkali metal ions. This knowledge is of key importance in the areas of 1H relaxation and shift reagents for NMR applications in medical diagnosis. A new refinement of our own previously developed set of parameters for these Ln(III) chelates has been used, and is reported here. Calculations of water mean residence times suggest a reassessment of the characterization of the chelates' second coordination shell, one where the simple spherical distribution model is discarded in favour of a more detailed approach. Na+ probe interaction maps are in good agreement with the available site location predictions derived from 23Na NMR shifts.

  15. Study of the variation of thermal conductivity with water saturation using nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Jorand, Rachel; Fehr, Annick; Koch, Andreas; Clauser, Christoph

    2011-08-01

    In this paper, we present a method that allows one to correct thermal conductivity measurements for the effect of water loss when extrapolating laboratory data to in situ conditions. The water loss in shales and unconsolidated rocks is a serious problem that can introduce errors in the characterization of reservoirs. For this study, we measure the thermal conductivity of four sandstones with and without clay minerals according to different water saturation levels using an optical scanner. Thermal conductivity does not decrease linearly with water saturation. At high saturation and very low saturation, thermal conductivity decreases more quickly because of spontaneous liquid displacement and capillarity effects. Apart from these two effects, thermal conductivity decreases quasi-linearly. We also notice that the samples containing clay minerals are not completely drained, and thermal conductivity reaches a minimum value. In order to fit the variation of thermal conductivity with the water saturation as a whole, we used modified models commonly presented in thermal conductivity studies: harmonic and arithmetic mean and geometric models. These models take into account different types of porosity, especially those attributable to the abundance of clay, using measurements obtained from nuclear magnetic resonance (NMR). For argillaceous sandstones, a modified arithmetic-harmonic model fits the data best. For clean quartz sandstones under low water saturation, the closest fit to the data is obtained with the modified arithmetic-harmonic model, while for high water saturation, a modified geometric mean model proves to be the best.

  16. Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

    PubMed

    Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin

    2018-01-09

    Large-scale computations of nuclear magnetic resonance (NMR) shifts for extended paramagnetic solids (pNMR) are reported using the highly efficient Gaussian-augmented plane-wave implementation of the CP2K code. Combining hyperfine couplings obtained with hybrid functionals with g-tensors and orbital shieldings computed using gradient-corrected functionals, contact, pseudocontact, and orbital-shift contributions to pNMR shifts are accessible. Due to the efficient and highly parallel performance of CP2K, a wide variety of materials with large unit cells can be studied with extended Gaussian basis sets. Validation of various approaches for the different contributions to pNMR shifts is done first for molecules in a large supercell in comparison with typical quantum-chemical codes. This is then extended to a detailed study of g-tensors for extended solid transition-metal fluorides and for a series of complex lithium vanadium phosphates. Finally, lithium pNMR shifts are computed for Li 3 V 2 (PO 4 ) 3 , for which detailed experimental data are available. This has allowed an in-depth study of different approaches (e.g., full periodic versus incremental cluster computations of g-tensors and different functionals and basis sets for hyperfine computations) as well as a thorough analysis of the different contributions to the pNMR shifts. This study paves the way for a more-widespread computational treatment of NMR shifts for paramagnetic materials.

  17. JRTF: A Flexible Software Framework for Real-Time Control in Magnetic Confinement Nuclear Fusion Experiments

    NASA Astrophysics Data System (ADS)

    Zhang, M.; Zheng, G. Z.; Zheng, W.; Chen, Z.; Yuan, T.; Yang, C.

    2016-04-01

    The magnetic confinement nuclear fusion experiments require various real-time control applications like plasma control. ITER has designed the Fast Plant System Controller (FPSC) for this job. ITER provided hardware and software standards and guidelines for building a FPSC. In order to develop various real-time FPSC applications efficiently, a flexible real-time software framework called J-TEXT real-time framework (JRTF) is developed by J-TEXT tokamak team. JRTF allowed developers to implement different functions as independent and reusable modules called Application Blocks (AB). The AB developers only need to focus on implementing the control tasks or the algorithms. The timing, scheduling, data sharing and eventing are handled by the JRTF pipelines. JRTF provides great flexibility on developing ABs. Unit test against ABs can be developed easily and ABs can even be used in non-JRTF applications. JRTF also provides interfaces allowing JRTF applications to be configured and monitored at runtime. JRTF is compatible with ITER standard FPSC hardware and ITER (Control, Data Access and Communication) CODAC Core software. It can be configured and monitored using (Experimental Physics and Industrial Control System) EPICS. Moreover the JRTF can be ported to different platforms and be integrated with supervisory control software other than EPICS. The paper presents the design and implementation of JRTF as well as brief test results.

  18. A special method for analyzing anisotropic nuclear magnetic resonance parameters: Acetonitrile in liquid crystals

    NASA Astrophysics Data System (ADS)

    Lounila, Juhani; Ala-Korpela, Mika; Jokisaari, Jukka

    1990-12-01

    A reliable analysis of the nuclear magnetic resonance (NMR) spectral parameters of partially oriented molecules requires the calculation of the effects of the correlation between the molecular vibration and rotation. However, in many cases the information content of the spectral data is not sufficient for an unambiguous determination of all the adjustable parameters involved in such an analysis. The present paper describes a special method to simplify the analysis significantly, so as to make seemingly underdetermined problems solvable. The method is applicable to the molecules which contain segments composed of one or more light bonds attached to a heavier bond. It is applied to the anisotropic couplings Dij of acetonitrile (CH3CN) oriented in various liquid crystals. The analysis leads to the following rα geometry: ∠HCH=109.22°±0.06°, rCH/rCC =0.751±0.002 and rCN/rCC =0.788±0.005. In addition, detailed information on (1) the indirect coupling anisotropies ΔJCC and 2ΔJCN, (2) the 1H and 13C chemical shift anisotropies, (3) the external torques acting on the CH bonds, and (4) the orientational order parameters of the CH3C segment of the acetonitrile molecule is obtained.

  19. Experimental realization of Shor's quantum factoring algorithm using nuclear magnetic resonance.

    PubMed

    Vandersypen, L M; Steffen, M; Breyta, G; Yannoni, C S; Sherwood, M H; Chuang, I L

    The number of steps any classical computer requires in order to find the prime factors of an l-digit integer N increases exponentially with l, at least using algorithms known at present. Factoring large integers is therefore conjectured to be intractable classically, an observation underlying the security of widely used cryptographic codes. Quantum computers, however, could factor integers in only polynomial time, using Shor's quantum factoring algorithm. Although important for the study of quantum computers, experimental demonstration of this algorithm has proved elusive. Here we report an implementation of the simplest instance of Shor's algorithm: factorization of N = 15 (whose prime factors are 3 and 5). We use seven spin-1/2 nuclei in a molecule as quantum bits, which can be manipulated with room temperature liquid-state nuclear magnetic resonance techniques. This method of using nuclei to store quantum information is in principle scalable to systems containing many quantum bits, but such scalability is not implied by the present work. The significance of our work lies in the demonstration of experimental and theoretical techniques for precise control and modelling of complex quantum computers. In particular, we present a simple, parameter-free but predictive model of decoherence effects in our system.

  20. Measuring Out-of-Time-Order Correlators on a Nuclear Magnetic Resonance Quantum Simulator

    NASA Astrophysics Data System (ADS)

    Li, Jun; Fan, Ruihua; Wang, Hengyan; Ye, Bingtian; Zeng, Bei; Zhai, Hui; Peng, Xinhua; Du, Jiangfeng

    2017-07-01

    The idea of the out-of-time-order correlator (OTOC) has recently emerged in the study of both condensed matter systems and gravitational systems. It not only plays a key role in investigating the holographic duality between a strongly interacting quantum system and a gravitational system, it also diagnoses the chaotic behavior of many-body quantum systems and characterizes information scrambling. Based on OTOCs, three different concepts—quantum chaos, holographic duality, and information scrambling—are found to be intimately related to each other. Despite its theoretical importance, the experimental measurement of the OTOC is quite challenging, and thus far there is no experimental measurement of the OTOC for local operators. Here, we report the measurement of OTOCs of local operators for an Ising spin chain on a nuclear magnetic resonance quantum simulator. We observe that the OTOC behaves differently in the integrable and nonintegrable cases. Based on the recent discovered relationship between OTOCs and the growth of entanglement entropy in the many-body system, we extract the entanglement entropy from the measured OTOCs, which clearly shows that the information entropy oscillates in time for integrable models and scrambles for nonintgrable models. With the measured OTOCs, we also obtain the experimental result of the butterfly velocity, which measures the speed of correlation propagation. Our experiment paves a way for experimentally studying quantum chaos, holographic duality, and information scrambling in many-body quantum systems with quantum simulators.

  1. Profiling planktonic biomass using element-specific, multicomponent nuclear magnetic resonance spectroscopy.

    PubMed

    Komatsu, Takanori; Kobayashi, Toshiya; Hatanaka, Minoru; Kikuchi, Jun

    2015-06-02

    Planktonic metabolism plays crucial roles in Earth's elemental cycles. Chemical speciation as well as elemental stoichiometry is important for advancing our understanding of planktonic roles in biogeochemical cycles. In this study, a multicomponent solid-state nuclear magnetic resonance (NMR) approach is proposed for chemical speciation of cellular components, using several advanced NMR techniques. Measurements by ssNMR were performed on (13)C and (15)N-labeled Euglena gracilis, a flagellated protist. 3D dipolar-assisted rotational resonance, double-cross-polarization (1)H-(13)C correlation spectroscopy, and (1)H-(13)C solid-state heteronuclear single quantum correlation spectroscopy successively allowed characterization of cellular components. These techniques were then applied to E. gracilis cultured in high and low ammonium media to demonstrate the power of this method for profiling and comparing cellular components. Cellular NMR spectra indicated that ammonium induced both paramylon degradation and amination. Arginine was stored as a nitrogen reserve and ammonium replaced by arginine catabolism via the arginine dihydrolase pathway. (15)N and (31)P cellular ssNMR indicated arginine and polyphosphate accumulation in E. gracilis, respectively. This chemical speciation technique will contribute to environmental research by providing detailed information on environmental chemical properties.

  2. Comparative analysis of Danggui and European Danggui using nuclear magnetic resonance-based metabolic fingerprinting.

    PubMed

    Li, Zhen-Yu; Zhang, Zheng-Zheng; Du, Guan-Hua; Qin, Xue-Mei

    2015-01-25

    Danggui is a widely used herbal drug in traditional Chinese medicine, and adulteration with European Danggui is frequently encountered in the market. We compared the chemical compositions and biological effects of Danggui and European Danggui using proton nuclear magnetic resonance spectroscopy coupled with multivariate analysis. Results showed that Danggui and European Danggui differed in both primary and secondary metabolites. Danggui contained higher levels of alanine, γ-aminobutyrate, adenosine, arginine, sucrose, α-glucose, β-glucose, tryptophan, and cis-Z,Z'-3a.7a',7a.3a'-dihydroxyligustilide than European Danggui. Meanwhile, European Danggui contained higher contents of valine, proline, fumaric acid, phenylalanine, nicotinamide derivative, Z-butylidenephthalide, coniferyl ferulate, ferulic acid, Z-ligustilide, and Z,Z-6,6'7,3a-diligustilide than Danggui. A blood deficiency model was used to compare the biological effects of the two drugs. Despite its higher levels of Z-ligustilide and ferulic acid, European Danggui showed a weaker blood enriching effect than Danggui. Thus, the bioactive compounds responsible for the blood enriching effect in Danggui and their possible synergistic effects should be further studied. Copyright © 2014 Elsevier B.V. All rights reserved.

  3. A nuclear magnetic resonance study of the dynamics of organofluorine interactions with a dissolved humic acid.

    PubMed

    Longstaffe, James G; Courtier-Murias, Denis; Simpson, Andre J

    2016-02-01

    A quantitative understanding of the dynamics of the interactions between organofluorine compounds and humic acids will contribute to an improved understanding of the role that Natural Organic Matter plays as a mediator in the fate, transport and distribution of these contaminants in the environment. Here, Nuclear Magnetic Resonance (NMR) spectroscopy-based diffusion measurements are used to estimate the association dynamics between dissolved humic acid and selected organofluorine compounds: pentafluoroaniline, pentafluorophenol, potassium perfluorooctane sulfonate, and perfluorooctanoic acid. Under the conditions used here, the strength of the association with humic acid increases linearly as temperature decreases for all compounds except for perfluorooctanoic acid, which exhibits divergent behavior with a non-linear decrease in the extent of interaction as temperature decreases. A general interaction mechanism controlled largely by desolvation effects is suggested for all compounds examined here except for perfluorooctanoic acid, which exhibits a specific mode of interaction consistent with a proteinaceous binding site. Reverse Heteronuclear Saturation Transfer Difference NMR is used to confirm the identity and nature of the humic acid binding sites. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Nuclear magnetic resonance studies of the regulation of the pentose phosphate pathway

    SciTech Connect

    Bolo, N.R.

    1991-11-01

    The goal of this work is to investigate the potential for and limitations of in vivo nuclear magnetic resonance (NMR) spectroscopy for quantitation of glucose flux through the pentose phosphate pathway (shunt). Interest in the shunt is motivated by the possibility that its activity may be greatly increased in cancer and in the pathological states of cardiac and cerebral ischemia. The ability to dynamically monitor flux through the pentose shunt can give new knowledge about metabolism in pathological states. {sup 13}C NMR spectroscopy was used to monitor shunt activity by determination of the ratios of ({sup 13}C-4) to ({sup 13}C-5)-glutamate,more » ({sup 13}C-3) to ({sup 13}C-2)-alanine or ({sup 13}C-3) to ({sup 13}C-2)-lactate produced when ({sup 13}C-2)-glucose is infused. These methods provide measures of the effect of oxidative stresses on shunt activity in systems ranging from cell free enzyme-substrate preparations to cell suspensions and whole animals. In anaerobic cell free preparations, the fraction of glucose flux through the shunt was monitored with a time resolution of 3 minutes. This work predicts the potential for in vivo human studies of pentose phosphate pathway activity based on the mathematical simulation of the {sup 13}C fractional enrichments of C4 and C5-glutamate as a function of shunt activity and on the signal-to- noise ratio acquired in {sup 13}C NMR human studies from the current literature.« less

  5. In vivo nuclear magnetic resonance studies of hepatic methoxyflurane metabolism. I. Verification and quantitation of methoxydifluoroacetate.

    PubMed

    Selinsky, B S; Perlman, M E; London, R E

    1988-05-01

    The elimination and metabolism of the fluorinated inhalation anesthetic methoxyflurane (2,2-dichloro-1,1-difluoroethyl methyl ether) in rats has been monitored using in vivo 19F nuclear magnetic resonance at 8.45 T. The elimination of methoxyflurane from rat liver as measured using a surface coil is a first order process when measured beginning 2-3 hr after the end of methoxyflurane anesthesia over a period of 12 hr. The rate constant for hepatic methoxyflurane elimination is dependent upon the duration of anesthesia, varying from 0.24 hr-1 for 15 min of anesthesia to 0.07 hr-1 for 1 hr of anesthesia. Methoxyflurane was shown to be metabolized in the liver to methoxydifluoroacetate using the surface coil method. No resonance for hepatic fluoride ion could be observed in vivo. Pure sodium methoxydifluoroacetate was synthesized in order to confirm the identity of the resonances in liver and urine. 19F NMR spectra of urine collected from anesthetized rats contain resonances for two methoxyflurane metabolites, methoxydifluoroacetate and inorganic fluoride. Studies with liver homogenates imply that fluoride is quickly cleared from the liver and eliminated from the body through the urine, explaining the inability to observe hepatic fluoride using a surface coil. The 19F NMR resonance for inorganic fluoride in urine was found to be broadened by interaction with metal ions, since the broadening could be eliminated by treatment with chelating resin.

  6. Nuclear magnetic resonance studies of the regulation of the pentose phosphate pathway

    SciTech Connect

    Bolo, Nicolas Robin

    1991-11-01

    The goal of this work is to investigate the potential for and limitations of in vivo nuclear magnetic resonance (NMR) spectroscopy for quantitation of glucose flux through the pentose phosphate pathway (shunt). Interest in the shunt is motivated by the possibility that its activity may be greatly increased in cancer and in the pathological states of cardiac and cerebral ischemia. The ability to dynamically monitor flux through the pentose shunt can give new knowledge about metabolism in pathological states. 13C NMR spectroscopy was used to monitor shunt activity by determination of the ratios of [ 13C-4] to [ 13C-5]-glutamate, [more » 13C-3] to [ 13C-2]-alanine or [ 13C-3] to [ 13C-2]-lactate produced when [ 13C-2]-glucose is infused. These methods provide measures of the effect of oxidative stresses on shunt activity in systems ranging from cell free enzyme-substrate preparations to cell suspensions and whole animals. In anaerobic cell free preparations, the fraction of glucose flux through the shunt was monitored with a time resolution of 3 minutes. This work predicts the potential for in vivo human studies of pentose phosphate pathway activity based on the mathematical simulation of the 13C fractional enrichments of C4 and C5-glutamate as a function of shunt activity and on the signal-to- noise ratio acquired in 13C NMR human studies from the current literature.« less

  7. Rapid Identification of Candida Species by Using Nuclear Magnetic Resonance Spectroscopy and a Statistical Classification Strategy

    PubMed Central

    Himmelreich, Uwe; Somorjai, Ray L.; Dolenko, Brion; Lee, Ok Cha; Daniel, Heide-Marie; Murray, Ronan; Mountford, Carolyn E.; Sorrell, Tania C.

    2003-01-01

    Nuclear magnetic resonance (NMR) spectra were acquired from suspensions of clinically important yeast species of the genus Candida to characterize the relationship between metabolite profiles and species identification. Major metabolites were identified by using two-dimensional correlation NMR spectroscopy. One-dimensional proton NMR spectra were analyzed by using a staged statistical classification strategy. Analysis of NMR spectra from 442 isolates of Candida albicans, C. glabrata, C. krusei, C. parapsilosis, and C. tropicalis resulted in rapid, accurate identification when compared with conventional and DNA-based identification. Spectral regions used for the classification of the five yeast species revealed species-specific differences in relative amounts of lipids, trehalose, polyols, and other metabolites. Isolates of C. parapsilosis and C. glabrata with unusual PCR fingerprinting patterns also generated atypical NMR spectra, suggesting the possibility of intraspecies discontinuity. We conclude that NMR spectroscopy combined with a statistical classification strategy is a rapid, nondestructive, and potentially valuable method for identification and chemotaxonomic characterization that may be broadly applicable to fungi and other microorganisms. PMID:12902244

  8. Characterization of urban aerosol using aerosol mass spectrometry and proton nuclear magnetic resonance spectroscopy

    NASA Astrophysics Data System (ADS)

    Cleveland, M. J.; Ziemba, L. D.; Griffin, R. J.; Dibb, J. E.; Anderson, C. H.; Lefer, B.; Rappenglück, B.

    2012-07-01

    Particulate matter was measured during August and September of 2006 in Houston as part of the Texas Air Quality Study II Radical and Aerosol Measurement Project. Aerosol size and composition were determined using an Aerodyne quadrupole aerosol mass spectrometer. Aerosol was dominated by sulfate (4.1 ± 2.6 μg m-3) and organic material (5.5 ± 4.0 μg m-3), with contributions of organic material from both primary (˜32%) and secondary (˜68%) sources. Secondary organic aerosol appears to be formed locally. In addition, 29 aerosol filter samples were analyzed using proton nuclear magnetic resonance (1H NMR) spectroscopy to determine relative concentrations of organic functional groups. Houston aerosols are less oxidized than those observed elsewhere, with smaller relative contributions of carbon-oxygen double bonds. These particles do not fit 1H NMR source apportionment fingerprints for identification of secondary, marine, and biomass burning organic aerosol, suggesting that a new fingerprint for highly urbanized and industrially influenced locations be established.

  9. Combining reverse genetics and nuclear magnetic resonance-based metabolomics unravels trypanosome-specific metabolic pathways.

    PubMed

    Bringaud, Frédéric; Biran, Marc; Millerioux, Yoann; Wargnies, Marion; Allmann, Stefan; Mazet, Muriel

    2015-06-01

    Numerous eukaryotes have developed specific metabolic traits that are not present in extensively studied model organisms. For instance, the procyclic insect form of Trypanosoma brucei, a parasite responsible for sleeping sickness in its mammalian-specific bloodstream form, metabolizes glucose into excreted succinate and acetate through pathways with unique features. Succinate is primarily produced from glucose-derived phosphoenolpyruvate in peroxisome-like organelles, also known as glycosomes, by a soluble NADH-dependent fumarate reductase only described in trypanosomes so far. Acetate is produced in the mitochondrion of the parasite from acetyl-CoA by a CoA-transferase, which forms an ATP-producing cycle with succinyl-CoA synthetase. The role of this cycle in ATP production was recently demonstrated in procyclic trypanosomes and has only been proposed so far for anaerobic organisms, in addition to trypanosomatids. We review how nuclear magnetic resonance spectrometry can be used to analyze the metabolic network perturbed by deletion (knockout) or downregulation (RNAi) of the candidate genes involved in these two particular metabolic pathways of procyclic trypanosomes. The role of succinate and acetate production in trypanosomes is discussed, as well as the connections between the succinate and acetate branches, which increase the metabolic flexibility probably required by the parasite to deal with environmental changes such as oxidative stress. © 2015 John Wiley & Sons Ltd.

  10. Bonding structure in amorphous carbon nitride: A spectroscopic and nuclear magnetic resonance study

    NASA Astrophysics Data System (ADS)

    Sánchez-López, J. C.; Donnet, C.; Lefèbvre, F.; Fernández-Ramos, C.; Fernández, A.

    2001-07-01

    Since the prediction of Liu and Cohen [Science 245, 841 (1989)] of the potential extraordinary mechanical properties of crystalline β-C3N4, many authors have attempted its synthesis. However, in most cases, the obtained materials are amorphous phases with a complex bonding structure. Their characterization is complicated due to the absence of a reference compound, the lack of long-range order, and the poor knowledge about their bonding structure. In this article, we present 1H, 13C, and 15N solid-state nuclear magnetic resonance (NMR) measurements for the determination of the bonding types in amorphous CNx films. NMR measurements do not require long-range order and are able to clearly identify the signals from the sp2- and sp3-bonded phases. The analysis of the data obtained by other characterization techniques, such as infrared spectroscopy, x-ray photoelectron spectroscopy, electron energy-loss spectroscopy, and x-ray absorption near-edge spectroscopy on the same sample, based on the information acquired by NMR, enables the description of a structure model for the studied amorphous-CNx phase prepared by dc-magnetron sputtering and to revise the interpretation found in the literature.

  11. Symmetry based frequency domain processing to remove harmonic noise from surface nuclear magnetic resonance measurements

    NASA Astrophysics Data System (ADS)

    Hein, Annette; Larsen, Jakob Juul; Parsekian, Andrew D.

    2017-02-01

    Surface nuclear magnetic resonance (NMR) is a unique geophysical method due to its direct sensitivity to water. A key limitation to overcome is the difficulty of making surface NMR measurements in environments with anthropogenic electromagnetic noise, particularly constant frequency sources such as powerlines. Here we present a method of removing harmonic noise by utilizing frequency domain symmetry of surface NMR signals to reconstruct portions of the spectrum corrupted by frequency-domain noise peaks. This method supplements the existing NMR processing workflow and is applicable after despiking, coherent noise cancellation, and stacking. The symmetry based correction is simple, grounded in mathematical theory describing NMR signals, does not introduce errors into the data set, and requires no prior knowledge about the harmonics. Modelling and field examples show that symmetry based noise removal reduces the effects of harmonics. In one modelling example, symmetry based noise removal improved signal-to-noise ratio in the data by 10 per cent. This improvement had noticeable effects on inversion parameters including water content and the decay constant T2*. Within water content profiles, aquifer boundaries and water content are more accurate after harmonics are removed. Fewer spurious water content spikes appear within aquifers, which is especially useful for resolving multilayered structures. Within T2* profiles, estimates are more accurate after harmonics are removed, especially in the lower half of profiles.

  12. Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant

    NASA Astrophysics Data System (ADS)

    Hayami, Masao; Seino, Junji; Nakai, Hiromi

    2018-03-01

    This article proposes a gauge-origin independent formalism of the nuclear magnetic shielding constant in the two-component relativistic framework based on the unitary transformation. The proposed scheme introduces the gauge factor and the unitary transformation into the atomic orbitals. The two-component relativistic equation is formulated by block-diagonalizing the Dirac Hamiltonian together with gauge factors. This formulation is available for arbitrary relativistic unitary transformations. Then, the infinite-order Douglas-Kroll-Hess (IODKH) transformation is applied to the present formulation. Next, the analytical derivatives of the IODKH Hamiltonian for the evaluation of the nuclear magnetic shielding constant are derived. Results obtained from the numerical assessments demonstrate that the present formulation removes the gauge-origin dependence completely. Furthermore, the formulation with the IODKH transformation gives results that are close to those in four-component and other two-component relativistic schemes.

  13. Electric field gradient in FeTiO3 by nuclear magnetic resonance and ab initio calculations.

    PubMed

    Procházka, V; Stěpánková, H; Chlan, V; Tuček, J; Cuda, J; Kouřil, K; Filip, J; Zbořil, R

    2011-05-25

    Temperature dependence of nuclear magnetic resonance (NMR) spectra of (47)Ti and (49)Ti in polycrystalline ilmenite FeTiO(3) was measured in the range from 5 to 300 K under an external magnetic field of 9.401 T. NMR spectra collected between 300 and 77 K exhibit a resolved quadrupole splitting. The electric field gradient (EFG) tensor was evaluated for Ti nuclei and the ratio of (47)Ti and (49)Ti nuclear quadrupole moments was refined during the fitting procedure. Below 77 K, the fine structure of quadrupole splitting disappears due to the enormous increase of anisotropy. As a counterpart, ab initio calculations were performed using full potential augmented plane waves + local orbitals. The calculated EFG tensors for Ti and Fe were compared to the experimental ones evaluated from NMR and the Mössbauer spectroscopy experiments.

  14. Dynamic signatures of the transition from stacking disordered to hexagonal ice: Dielectric and nuclear magnetic resonance studies

    NASA Astrophysics Data System (ADS)

    Gainaru, C.; Vynokur, E.; Köster, K. W.; Fuentes-Landete, V.; Spettel, N.; Zollner, J.; Loerting, T.; Böhmer, R.

    2018-04-01

    Using various temperature-cycling protocols, the dynamics of ice I were studied via dielectric spectroscopy and nuclear magnetic resonance relaxometry on protonated and deuterated samples obtained by heating high-density amorphous ices as well as crystalline ice XII. Previous structural studies of ice I established that at temperatures of about 230 K, the stacking disorder of the cubic/hexagonal oxygen lattice vanishes. The present dielectric and nuclear magnetic resonance investigations of spectral changes disclose that the memory of the existence of a precursor phase is preserved in the hydrogen matrix up to 270 K. This finding of hydrogen mobility lower than that of the undoped hexagonal ice near the melting point highlights the importance of dynamical investigations of the transitions between various ice phases and sheds new light on the dynamics in ice I in general.

  15. Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method

    NASA Astrophysics Data System (ADS)

    Yoshizawa, Terutaka; Zou, Wenli; Cremer, Dieter

    2017-04-01

    A new method for calculating nuclear magnetic resonance shielding constants of relativistic atoms based on the two-component (2c), spin-orbit coupling including Dirac-exact NESC (Normalized Elimination of the Small Component) approach is developed where each term of the diamagnetic and paramagnetic contribution to the isotropic shielding constant σi s o is expressed in terms of analytical energy derivatives with regard to the magnetic field B and the nuclear magnetic moment 𝝁 . The picture change caused by renormalization of the wave function is correctly described. 2c-NESC/HF (Hartree-Fock) results for the σiso values of 13 atoms with a closed shell ground state reveal a deviation from 4c-DHF (Dirac-HF) values by 0.01%-0.76%. Since the 2-electron part is effectively calculated using a modified screened nuclear shielding approach, the calculation is efficient and based on a series of matrix manipulations scaling with (2M)3 (M: number of basis functions).

  16. Collisional relaxation of MnH (X7Σ+) in a magnetic field: effect of the nuclear spin of Mn.

    PubMed

    Stoecklin, T; Halvick, Ph

    2011-11-14

    In the present study we investigate the role played by the hyperfine structure of manganese in the cooling and magnetic trapping of MnH((7)Σ(+)). The effect of the hyperfine structure of Mn on the relaxation of the magnetically trappable maximally stretched low-field seeking state of MnH((7)Σ(+)) in collisions with (3)He is deduced from comparison between the results of the present approach and our previous nuclear spin free calculations. We show that our previous results are unchanged at the temperature of the buffer gas cooling experiment but find a new resonance at very low collision energy. The role played by the different contributions to the hyperfine diatomic Hamiltonian considered in this work as well as the effect of an applied magnetic field on this resonance are also analyzed.

  17. Evidence for Spin Singlet Pairing with Strong Uniaxial Anisotropy in URu2Si2 Using Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Hattori, T.; Sakai, H.; Tokunaga, Y.; Kambe, S.; Matsuda, T. D.; Haga, Y.

    2018-01-01

    In order to identify the spin contribution to superconducting pairing compatible with the so-called "hidden order", Si 29 nuclear magnetic resonance measurements have been performed using a high-quality single crystal of URu2 Si2 . A clear reduction of the Si 29 Knight shift in the superconducting state has been observed under a magnetic field applied along the crystalline c axis, corresponding to the magnetic easy axis. These results provide direct evidence for the formation of spin-singlet Cooper pairs. Consequently, results indicating a very tiny change of the in-plane Knight shift reported previously demonstrate extreme uniaxial anisotropy for the spin susceptibility in the hidden order state.

  18. Nuclear Quadrupole Resonance (NQR) Method and Probe for Generating RF Magnetic Fields in Different Directions to Distinguish NQR from Acoustic Ringing Induced in a Sample

    DTIC Science & Technology

    1997-08-01

    77,719 TITLE OF THE INVENTION NUCLEAR QUADRUPOLE RESONANCE ( NQR ) METHOD AND PROBE FOR GENERATING RF MAGNETIC FIELDS IN DIFFERENT DIRECTIONS TO...DISTINGUISH NQR FROM ACOUSTIC RINGING INDUCED IN A SAMPLE BACKGROUND OF THE INVENTION 1. Field of the Invention The present invention relates to a...nuclear quadrupole 15 resonance ( NQR ) method and probe for generating RF magnetic fields in different directions towards a sample. More specifically

  19. Progress in Spin Dynamics Solid-State Nuclear Magnetic Resonance with the Application of Floquet-Magnus Expansion to Chemical Shift Anisotropy

    PubMed Central

    Mananga, Eugene Stephane

    2013-01-01

    The purpose of this article is to present an historical overview of theoretical approaches used for describing spin dynamics under static or rotating experiments in solid state nuclear magnetic resonance. The article gives a brief historical overview for major theories in nuclear magnetic resonance and the promising theories. We present the first application of Floquet-Magnus expansion to chemical shift anisotropy when irradiated by BABA pulse sequence. PMID:23711337

  20. High-pressure nuclear magnetic resonance studies of fuel cell membranes

    NASA Astrophysics Data System (ADS)

    Mananga, Eugene Stephane

    water at different concentrations: proton (1H) and phosphorus (31P) nuclei have been performed using the static field gradient spin-echo nuclear magnetic resonance. This study is expected to be helpful in improving the understanding of phosphoric acid fuel cell technology.

  1. Studies of phospholipid hydration by high-resolution magic-angle spinning nuclear magnetic resonance.

    PubMed Central

    Zhou, Z; Sayer, B G; Hughes, D W; Stark, R E; Epand, R M

    1999-01-01

    A sample preparation method using spherical glass ampoules has been used to achieve 1.5-Hz resolution in 1H magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectra of aqueous multilamellar dispersions of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), serving to differentiate between slowly exchanging interlamellar and bulk water and to reveal new molecular-level information about hydration phenomena in these model biological membranes. The average numbers of interlamellar water molecules in multilamellar vesicles (MLVs) of DOPC and POPC were found to be 37.5 +/- 1 and 37.2 +/- 1, respectively, at a spinning speed of 3 kHz. Even at speeds as high as 9 kHz, the number of interlamellar waters remained as high as 31, arguing against dehydration effects for DOPC and POPC. Both homonuclear and heteronuclear nuclear Overhauser enhancement spectroscopy (NOESY and HOESY) were used to establish the location of water near the headgroup of a PC bilayer. 1H NMR comparisons of DOPC with a lipid that can hydrogen bond (monomethyldioleoylphosphatidylethanolamine, MeDOPE) showed the following trends: 1) the interlamellar water resonance was shifted to lower frequency for DOPC but to higher frequency for MeDOPE, 2) the chemical shift variation with temperature for interlamellar water was less than that of bulk water for MeDOPE MLVs, 3) water exchange between the two lipids was rapid on the NMR time scale if they were mixed in the same bilayer, 4) water exchange was slow if they were present in separate MLVs, and 5) exchange between bulk and interlamellar water was found by two-dimensional exchange experiments to be slow, and the exchange rate should be less than 157 Hz. These results illustrate the utility of ultra-high-resolution 1H MAS NMR for determining the nature and extent of lipid hydration as well as the arrangement of nuclei at the membrane/water interface. PMID:9876150

  2. Nitrite fixation by humic substances: Nitrogen-15 nuclear magnetic resonance evidence for potential intermediates in chemodenitrification

    USGS Publications Warehouse

    Thorn, K.A.; Mikita, M.A.

    2000-01-01

    Studies have suggested that NO2/-, produced during nitrification and denitrification, can become incorporated into soil organic matter and, in one of the processes associated with chemodenitrification, react with organic matter to form trace N gases, including N2O. To gain an understanding of the nitrosation chemistry on a molecular level, soil and aquatic humic substances were reacted with 15N-labeled NaNO2, and analyzed by liquid phase 15N and 13C nuclear magnetic resonance (NMR). The International Humic Substances Society (IHSS) Pahokee peat and peat humic acid were also reacted with Na15NO2 and analyzed by solid-state 15N NMR. In Suwannee River, Armadale, and Laurentian fulvic acids, phenolic rings and activated methylene groups underwent nitrosation to form nitrosophenols (quinone monoximes) and ketoximes, respectively. The oximes underwent Beckmann rearrangements to 2??amides, and Beckmann fragmentations to nitriles. The nitriles in turn underwent hydrolysis to 1??amides. Peaks tentatively identified as imine, indophenol, or azoxybenzene nitrogens were clearly present in spectra of samples nitrosated at pH 6 but diminished at pH 3. The 15N NMR spectrum of the peat humic acid exhibited peaks corresponding with N-nitroso groups in addition to nitrosophenols, ketoximes, and secondary Beckmann reaction products. Formation of N-nitroso groups was more significant in the whole peat compared with the peat humic acid. Carbon-13 NMR analyses also indicated the occurrence of nitrosative demethoxylation in peat and soil humic acids. Reaction of 15N-NH3 fixated fulvic acid with unlabeled NO2/- resulted in nitrosative deamination of aminohydroquinone N, suggesting a previously unrecognized pathway for production of N2 gas in soils fertilized with NH3.Studies have suggested that NO2-, produced during nitrification and denitrification, can become incorporated into soil organic matter and, in one of the processes associated with chemodenitrification, react with organic

  3. Pharmacometabonomics Technique to Identify Warfarin Response Using Nuclear Magnetic Resonance Spectroscopy.

    PubMed

    Bawadikji, Abdulkader A; Teh, Chin-Hoe; Kader, Muhamad A B S A; Sulaiman, Syed A S; Ibrahim, Baharudin

    2017-01-01

    Warfarin, an anticoagulant medication, is prescribed regularly despite of its bleeding tendency for the prevention and/or treatment of various thromboembolic conditions, such as deep vein thrombosis, and complications associated with atrial fibrillation, and myocardial infarction, but because of its narrow therapeutic window, it has a lot of interactions with drugs and diet. Warfarin relies on regular monitoring of International Normalized Ratio which is a standardized test to measure prothrombin time and appropriate dose adjustment. Pharmacometabonomics is a novel scientific field which deals with identification and quantification of the metabolites present in the metabolome using spectroscopic techniques such as Nuclear Magnetic Resonance (NMR). Pharmacometabonomics helps to indicate perturbation in the levels of metabolites in the cells and tissues due to drug or ingestion of any substance. NMR is one of the most widely-used spectroscopic techniques in metabolomics because of its reproducibility and speed. There are many factors that influence the metabolism of warfarin, making changes in drug dosage common, and clinical factors like drug-drug interactions, dietary interactions and age explain for the most part the variability in warfarin dosing. Some studies have showed that pharmacogenetic testing for warfarin dosing does not improve health outcomes, and around 26% of the variation in warfarin dose requirements remains unexplained yet. Many recent pharmacometabonomics studies have been conducted to identify novel biomarkers of drug therapies such as paracetamol, aspirin and simvastatin. Thus, a technique such as NMR based pharmacometabonomics to find novel biomarkers in plasma and urine might be useful to predict warfarin outcome. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  4. Nuclear Magnetic Resonance Observations of Octahedral Aluminum in Forsterite, Clinoenstatite and Periclase.

    NASA Astrophysics Data System (ADS)

    McCarty, R. J.; Stebbins, J. F.

    2015-12-01

    This research seeks to constrain the crystallographic site preferences of aluminum in forsterite, clinoenstatite and periclase, mantle minerals in which this element is only found at low concentrations. Improved site preference information will help constrain thermodynamic descriptions of the substitution mechanisms, making them more useful to geobarometric and geothermometric techniques. Using high field magic angle spinning nuclear magnetic resonance (NMR) and electron probe microanalysis (EPMA), we constrain the site preferences of minor and trace amounts (2000 to 400 mol ppm) of aluminum in extremely pure synthetic forsterite, clinoenstatite and periclase. The primary challenge of this research is determining how much of each of the aluminum species observed by NMR in the bulk sample (abundances and coordinations) resides in the major synthesized mineral. In our samples, the aluminum partitions between small amounts (often <1%) of impurity phases with high aluminum concentrations, such as glass and accessory crystals, and the major, intended phase with low aluminum concentrations. We use EPMA composition maps to locate scarce impurity phases and EPMA point analyses to determine the aluminum concentrations in both the intended major phase and in the impurity phases. Long NMR acquisitions (several days) and careful subtraction of rotor background signals (present in even 'low-Al' zirconia rotor materials) are required to obtain adequate signal-to-noise ratios at such low concentrations. Ordered octahedral aluminum has been identified in forsterite, clinoenstatite, and periclase. Disordered 4, 5 and 6 coordinated aluminum species have also been observed, but it is still unclear if the disordered species are in the major mineral phases, the impurity phases or both.

  5. A Molecular Budget for a Peatland Based Upon 13C Solid-State Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Moody, Catherine S.; Worrall, Fred; Clay, Gareth D.; Burt, Tim P.; Apperley, David C.; Rose, Rob

    2018-02-01

    Peatlands can accumulate organic matter into long-term carbon (C) storage within the soil profile. This study used solid-state 13C nuclear magnetic resonance (13C-NMR) to investigate the transit of organic C through a peatland ecosystem to understand the molecular budget that accompanies the long-term accumulation of C. Samples of biomass, litter, peat soil profile, particulate organic matter, and dissolved organic matter (DOM) were taken from the Moor House National Nature Reserve, a peat-covered catchment in northern England where both the dry matter and C budget for the ecosystem were known. The results showed that: The interpretation of the 13C-NMR spectra shows that polysaccharides are preferentially removed through the ecosystem, while lignin components are preferentially retained and come to dominate the organic matter accumulated at depth in the profile. The DOM is derived from the oxidation of both biomass and the degradation of lignin, while the particulate organic matter is derived from erosion of the peat profile. The DOM is differentiated by its proportion of oxidized functional groups and not by its aromatic content. The changes in functionality leading to DOM production suggest side chain oxidation resulting in C-C cleavage/depolymerisation of lignin, a common reaction within white rot fungi. The 13C-NMR budget shows that O-alkyl functional groups are disproportionately lost between primary production and accumulation in the deep peat, while C-alkyl functional groups are disproportionately preserved. The carbon lost as gases (CO2 and CH4) was estimated to be composed of 93% polysaccharide-derived carbon and 7% lignin-derived carbon.

  6. Effects of CO2 injection and Kerogen Maturation on Low-Field Nuclear Magnetic Resonance Response

    NASA Astrophysics Data System (ADS)

    Prasad, M.; Livo, K.

    2017-12-01

    Low-field Nuclear Magnetic Resonance (NMR) is commonly used in petrophysical analysis of petroleum reservoir rocks. NMR experiments record the relaxation and polarization of in-situ hydrogen protons present in gaseous phases such as free-gas intervals and solution gas fluids, bulk fluid phases such as oil and aquifer intervals, and immovable fractions of kerogen and bitumen. Analysis of NMR relaxation spectra is performed to record how fluid composition, maturity, and viscosity change NMR experimental results. We present T1-T2 maps as thermal maturity of a water-saturated, sub-mature Woodford shale is increased at temperatures from 125 to 400 degrees Celsius. Experiments with applied fluid pressure in paraffinic mineral oil and DI water with varying fluid pH have been performed to mimic reservoir conditions in analysis of the relaxation of bulk fluid phases. We have recorded NMR spectra, T1-T2 maps, and fluid diffusion coefficients using a low-field (2 MHz) MagritekTM NMR. CO2 was injected at a pressure of 900 psi in an in house developed NMR pressure vessel made of torlon plastic. Observable 2D NMR shifts in immature kerogen formations as thermal maturity is increased show generation of lighter oils with increased maturity. CO2 injection leads to a decrease in bulk fluid relaxation time that is attributed to viscosity modification with gas presence. pH variation with increased CO2 presence were shown to not effect NMR spectra. From this, fluid properties have been shown to greatly affect NMR readings and must be taken into account for more accurate NMR reservoir characterization.

  7. Hydrate kinetics study in the presence of nonaqueous liquid by nuclear magnetic resonance spectroscopy and imaging.

    PubMed

    Susilo, Robin; Moudrakovski, Igor L; Ripmeester, John A; Englezos, Peter

    2006-12-28

    The dynamics of methane hydrate growth and decomposition were studied by nuclear magnetic resonance (NMR) spectroscopy and imaging (MRI). Three well-known large molecule guest substances (LMGS) were used as structure H hydrate formers: 2,2-dimethylbutane (NH), methylcyclohexane (MCH), tert-butyl methyl ether (TBME). In addition, the impact of a non-hydrate former (n-heptane/nC7) was studied. The methane diffusion and hydrate growth were monitored by recording the 2H NMR spectra at 253 K and approximately 4.5 MPa for 20 h. The results revealed that methane diffuses faster in TBME and NH, slower in nC7, and slowest in MCH. The TBME system gives the fastest hydrate formation kinetics followed by NH, MCH, and nC7. The conversion of water into hydrate was also observed. The imaging study showed that TBME has a strong affinity toward ice, which is not the case for the NH and MCH systems. The degree of ice packing was also found to affect the LMGS distribution between ice particles. Highly packed ice increases the mass transfer resistance and hence limits the contact between LMGS and ice. It was also found that "temperature ramping" above the ice point improves the conversion significantly. Finally, hydrates were found to dissociate quickly within the first hour at atmospheric pressure and subsequently at a much slower rate. Methane dissolved in LMGS was also seen. The residual methane in hydrate phase and dissolved in LMGS phase explain the faster kinetics during hydrate re-formation.

  8. Quantification of left to right atrial shunts with velocity-encoded cine nuclear magnetic resonance imaging.

    PubMed

    Brenner, L D; Caputo, G R; Mostbeck, G; Steiman, D; Dulce, M; Cheitlin, M D; O'Sullivan, M; Higgins, C B

    1992-11-01

    The purpose of this study was to evaluate the ability of velocity-encoded nuclear magnetic resonance (NMR) imaging to quantify left to right intracardiac shunts in patients with an atrial septal defect. Quantification of intracardiac shunts is clinically important in planning therapy. Velocity-encoded NMR imaging was used to quantify stroke flow in the aorta and in the main pulmonary artery in a group of patients who were known to have an increased pulmonary to systemic flow ratio (Qp/Qs). The velocity-encoded NMR flow data were used to calculate Qp/Qs, and these values were compared with measurements of Qp/Qs obtained with oximetric data derived from cardiac catheterization and from stroke volume measurements of the two ventricles by using volumetric data from biphasic spin echo and cine NMR images obtained at end-diastole and end-systole. Two independent observers measured Qp/Qs by using velocity-encoded NMR imaging in 11 patients and found Qp/Qs ranging from 1.4:1 to 3.9:1. These measurements correlated well with both oximetric data (r = 0.91, SEE = 0.35) and ventricular volumetric data (r = 0.94, SEE = 0.30). Interobserver reproducibility for Qp/Qs by velocity-encoded NMR imaging was good (r = 0.97, SEE = 0.20). Velocity-encoded NMR imaging is an accurate and reproducible method for measuring Qp/Qs in left to right shunts. Because it is completely noninvasive, it can be used to monitor shunt volume over time.

  9. Nuclear Magnetic Resonance (NMR) as a tool for the study of the metabolism of Rickettsia slovaca.

    PubMed

    García-Álvarez, Lara; Busto, Jesús H; Peregrina, Jesús M; Santibáñez, Sonia; Portillo, Aránzazu; Avenoza, Alberto; Oteo, José A

    2015-01-01

    Rickettsial infections are caused by intracellular bacteria. They do not grow in standard culture media so there are limitations in routine practice to study their metabolism. Nuclear Magnetic Resonance (NMR) spectroscopy is used for identification of metabolites in biological samples. Vero cells infected with Rickettsia slovaca as well as uninfected cells were monitored by (1)H NMR showing the presence of ethanol and lactic acid. As no differences were observed, labeled compounds were added into cultures. When D-[1-13C]glucose was monitored by (13)C NMR no differences among infected and uninfected cells were observed in metabolic profiles. Glucose was transformed into ethanol in all cultures. Monitored experiments carried out with [2-13C]glycine showed differences between infected and uninfected cell cultures spectra. Glycine was partially transformed into serine, but the amount of the serine formed was larger in those infected. Moreover, L-[2-13C]leucine, L-[1-13C]isoleucine and L-[15N]tyrosine were evaluated. No differences among infected and uninfected cells were observed in the metabolic profiles when tyrosine and leucine were monitored. The amino acid L-[1-13C]isoleucine exhibited different metabolism in presence of the R. slovaca, showing a promising behavior as biomarker. In this work we focused on finding one or more compounds that could be metabolized specifically by R. slovaca and could be used as an indicator of its activity. Copyright © 2015 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

  10. Ultrafast-based projection-reconstruction three-dimensional nuclear magnetic resonance spectroscopy.

    PubMed

    Mishkovsky, Mor; Kupce, Eriks; Frydman, Lucio

    2007-07-21

    Recent years have witnessed increased efforts toward the accelerated acquisition of multidimensional nuclear magnetic resonance (nD NMR) spectra. Among the methods proposed to speed up these NMR experiments is "projection reconstruction," a scheme based on the acquisition of a reduced number of two-dimensional (2D) NMR data sets constituting cross sections of the nD time domain being sought. Another proposition involves "ultrafast" spectroscopy, capable of completing nD NMR acquisitions within a single scan. Potential limitations of these approaches include the need for a relatively slow 2D-type serial data collection procedure in the former case, and a need for at least n high-performance, linearly independent gradients and a sufficiently high sensitivity in the latter. The present study introduces a new scheme that comes to address these limitations, by combining the basic features of the projection reconstruction and the ultrafast approaches into a single, unified nD NMR experiment. In the resulting method each member within the series of 2D cross sections required by projection reconstruction to deliver the nD NMR spectrum being sought, is acquired within a single scan with the aid of the 2D ultrafast protocol. Full nD NMR spectra can thus become available by backprojecting a small number of 2D sets, collected using a minimum number of scans. Principles, opportunities, and limitations of the resulting approach, together with demonstrations of its practical advantages, are here discussed and illustrated with a series of three-dimensional homo- and heteronuclear NMR correlation experiments.

  11. Geophysical Parameter Estimation of Near Surface Materials Using Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Keating, K.

    2017-12-01

    Proton nuclear magnetic resonance (NMR), a mature geophysical technology used in petroleum applications, has recently emerged as a promising tool for hydrogeophysicists. The NMR measurement, which can be made in the laboratory, in boreholes, and using a surface based instrument, are unique in that it is directly sensitive to water, via the initial signal magnitude, and thus provides a robust estimate of water content. In the petroleum industry rock physics models have been established that relate NMR relaxation times to pore size distributions and permeability. These models are often applied directly for hydrogeophysical applications, despite differences in the material in these two environments (e.g., unconsolidated versus consolidated, and mineral content). Furthermore, the rock physics models linking NMR relaxation times to pore size distributions do not account for partially saturated systems that are important for understanding flow in the vadose zone. In our research, we are developing and refining quantitative rock physics models that relate NMR parameters to hydrogeological parameters. Here we highlight the limitations of directly applying established rock physics models to estimate hydrogeological parameters from NMR measurements, and show some of the successes we have had in model improvement. Using examples drawn from both laboratory and field measurements, we focus on the use of NMR in partial saturated systems to estimate water content, pore-size distributions, and the water retention curve. Despite the 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. Polymorphism of POPE/cholesterol system: a 2H nuclear magnetic resonance and infrared spectroscopic investigation.

    PubMed Central

    Paré, C; Lafleur, M

    1998-01-01

    It is well established that cholesterol induces the formation of a liquid-ordered phase in phosphatidylcholine (PC) bilayers. The goal of this work is to examine the influence of cholesterol on phosphatidylethanolamine polymorphism. The behavior of 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE)/cholesterol mixtures was characterized using infrared and 2H nuclear magnetic resonance (NMR) spectroscopy (using POPE bearing a perdeuterated palmitoyl chain in the latter case). Our results reveal that cholesterol induces the formation of a liquid-ordered phase in POPE membranes, similar to those observed for various PC/cholesterol systems. However, the coexistence region of the gel and the liquid-ordered phases is different from that proposed for PC/cholesterol systems. The results indicate a progressive broadening of the gel-to-fluid phase transition, suggesting the absence of an eutectic. In addition, there is a progressive downshift of the end of the transition for cholesterol content higher than 10 mol %. Cholesterol has an ordering effect on the acyl chains of POPE, but it is less pronounced than for the PC equivalent. This study also shows that the cholesterol effect on the lamellar-to-hexagonal (L(alpha)-H(II)) phase transition is not monotonous. It shifts the transition toward the low temperatures between 0 and 30 mol % cholesterol but shifts it toward the high temperatures when cholesterol content is higher than 30 mol %. The change in conformational order of the lipid acyl chains, as probed by the shift of the symmetric methylene C-H stretching, shows concerted variations. Finally, we show that cholesterol maintains its chain ordering effect in the hexagonal phase. PMID:9533701

  13. Chiral discrimination of sibutramine enantiomers by capillary electrophoresis and proton nuclear magnetic resonance spectroscopy.

    PubMed

    Lee, Yong-Jae; Choi, Seungho; Lee, Jinhoo; Nguyen, NgocVan Thi; Lee, Kyungran; Kang, Jong Seong; Mar, Woongchon; Kim, Kyeong Ho

    2012-03-01

    Capillary electrophoresis (CE) and proton nuclear magnetic resonance spectroscopy ((1)H-NMR) have been used to discriminate the enantiomers of sibutramine using cyclodextrin derivatives. Possible correlation between CE and (1)H-NMR was examined. Good correlation between the (1)H-NMR shift non-equivalence data for sibutramine and the degree of enantioseparation in CE was observed. In CE study, a method of enantiomeric separation and quantitation of sibutramine was developed using enantiomeric standards. The method was based on the use of 50 mM of phosphate buffer of pH 3.0 with 10 mM of methyl-beta-cyclodextrin (M-β-CD). 0.05% of LOD, 0.2% of LOQ for S-sibutramine enantiomer was achieved, and the method was validated and applied to the quantitative determination of sibutramine enantiomers in commercial drugs. On a 600 MHz (1)H-NMR analysis, enantiomer signal separation of sibutramine was obtained by fast diastereomeric interaction with a chiral selector M-β-CD. For chiral separation and quantification, N-methyl proton peaks (at 2.18 ppm) were selected because of its being singlet and simple for understanding of diastereomeric interaction. Effects of temperature and concentration of chiral selector on enantiomer signal separation were investigated. The optimum condition was 0.5 mg/mL of sibutramine and 10 mg/mL of M-β-CD at 10°C. Distinguishment of 0.5% of S-sibutramine in R-sibutramine was found to be possible by (1)H-NMR with M-β-CD as chiral selector. Host-guest interaction between sibutramine and M-β-CD was confirmed by (1)H-NMR studies and CE studies. A Structure of the inclusion complex was proposed considering (1)H-NMR and 2D ROESY studies.

  14. Low-field nuclear magnetic resonance characterization of organic content in shales

    USGS Publications Warehouse

    Washburn, Kathryn E.; Birdwell, Justin E.; Seymour, Joseph D.; Kirkland, Catherine; Vogt, Sarah J.

    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. Longitudinal T1 and transverse T2 relaxation time measurements made using LF-NMR on conventional reservoir systems provides information on rock porosity, pore size distributions, and fluid types and saturations in some cases. Recent improvements in LF-SNMR instrument electronics have made it possible to apply these methods 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 some types of T2 relaxation during correlation measurements allows for improved resolution of solid phase photons. LF-NMR measurements of T1 and T2 relaxation time correlations were carried out on raw oil shale samples from resources around the world. These shales vary widely in mineralogy, total organic carbon (TOC) content and kerogen type. NMR results were correlcated with Leco TOC and geochemical data obtained from Rock-Eval. There is excellent correlation between NMR data and programmed pyrolysis parameters, particularly TOC and S2, and predictive capability is also good. To better understand the NMR response, the 2D NMR spectra were compared to similar NMR measurements made using high-field (HF) NMR equipment.

  15. Model for the interpretation of nuclear magnetic resonance relaxometry of hydrated porous silicate materials

    NASA Astrophysics Data System (ADS)

    Faux, D. A.; Cachia, S.-H. P.; McDonald, P. J.; Bhatt, J. S.; Howlett, N. C.; Churakov, S. V.

    2015-03-01

    Nuclear magnetic resonance (NMR) relaxation experimentation is an effective technique for probing the dynamics of proton spins in porous media, but interpretation requires the application of appropriate spin-diffusion models. Molecular dynamics (MD) simulations of porous silicate-based systems containing a quasi-two-dimensional water-filled pore are presented. The MD simulations suggest that the residency time of the water on the pore surface is in the range 0.03-12 ns, typically 2-5 orders of magnitude less than values determined from fits to experimental NMR measurements using the established surface-layer (SL) diffusion models of Korb and co-workers [Phys. Rev. E 56, 1934 (1997), 10.1103/PhysRevE.56.1934]. Instead, MD identifies four distinct water layers in a tobermorite-based pore containing surface Ca2 + ions. Three highly structured water layers exist within 1 nm of the surface and the central region of the pore contains a homogeneous region of bulklike water. These regions are referred to as layer 1 and 2 (L1, L2), transition layer (TL), and bulk (B), respectively. Guided by the MD simulations, a two-layer (2L) spin-diffusion NMR relaxation model is proposed comprising two two-dimensional layers of slow- and fast-moving water associated with L2 and layers TL+B, respectively. The 2L model provides an improved fit to NMR relaxation times obtained from cementitious material compared to the SL model, yields diffusion correlation times in the range 18-75 ns and 28-40 ps in good agreement with MD, and resolves the surface residency time discrepancy. The 2L model, coupled with NMR relaxation experimentation, provides a simple yet powerful method of characterizing the dynamical properties of proton-bearing porous silicate-based systems such as porous glasses, cementitious materials, and oil-bearing rocks.

  16. Metabolites as Biomarkers of Adverse Reactions Following Vaccination: A Pilot Study using Nuclear Magnetic Resonance Metabolomics

    PubMed Central

    McClenathan, Bruce M.; Stewart, Delisha A.; Spooner, Christina E.; Pathmasiri, Wimal W.; Burgess, Jason P.; McRitchie, Susan L.; Choi, Y. Sammy; Sumner, Susan C.J.

    2017-01-01

    An Adverse Event Following Immunization (AEFI) is an adverse reaction to a vaccination that goes above and beyond the usual side effects associated with vaccinations. One serious AEFI related to the smallpox vaccine is myopericarditis. Metabolomics involves the study of the low molecular weight metabolite profile of cells, tissues, and biological fluids, and provides a functional readout of the phenotype. Metabolomics may help identify a particular metabolic signature in serum of subjects who are predisposed to developing AEFIs. The goal of this study was to identify metabolic markers that may predict the development of adverse events following smallpox vaccination. Serum samples were collected from military personnel prior to and following receipt of smallpox vaccine. The study population included five subjects who were clinically diagnosed with myopericarditis, 30 subjects with asymptomatic elevation of troponins, and 31 subjects with systemic symptoms following immunization, and 34 subjects with no AEFI, serving as controls. Two-hundred pre- and post-smallpox vaccination sera were analyzed by untargeted metabolomics using 1H nuclear magnetic resonance (NMR) spectroscopy. Baseline (pre-) and post-vaccination samples from individuals who experienced clinically verified myocarditis or asymptomatic elevation of troponins were more metabolically distinguishable pre- and post-vaccination compared to individuals who only experienced systemic symptoms, or controls. Metabolomics profiles pre- and post-receipt of vaccine differed substantially when an AEFI resulted. This study is the first to describe pre- and post-vaccination metabolic profiles of subjects who developed an adverse event following immunization. The study demonstrates the promise of metabolites for determining mechanisms associated with subjects who develop AEFI and the potential to develop predictive biomarkers. PMID:28169076

  17. Metabolites as biomarkers of adverse reactions following vaccination: A pilot study using nuclear magnetic resonance metabolomics.

    PubMed

    McClenathan, Bruce M; Stewart, Delisha A; Spooner, Christina E; Pathmasiri, Wimal W; Burgess, Jason P; McRitchie, Susan L; Choi, Y Sammy; Sumner, Susan C J

    2017-03-01

    An Adverse Event Following Immunization (AEFI) is an adverse reaction to a vaccination that goes above and beyond the usual side effects associated with vaccinations. One serious AEFI related to the smallpox vaccine is myopericarditis. Metabolomics involves the study of the low molecular weight metabolite profile of cells, tissues, and biological fluids, and provides a functional readout of the phenotype. Metabolomics may help identify a particular metabolic signature in serum of subjects who are predisposed to developing AEFIs. The goal of this study was to identify metabolic markers that may predict the development of adverse events following smallpox vaccination. Serum samples were collected from military personnel prior to and following receipt of smallpox vaccine. The study population included five subjects who were clinically diagnosed with myopericarditis, 30 subjects with asymptomatic elevation of troponins, and 31 subjects with systemic symptoms following immunization, and 34 subjects with no AEFI, serving as controls. Two-hundred pre- and post-smallpox vaccination sera were analyzed by untargeted metabolomics using 1 H nuclear magnetic resonance (NMR) spectroscopy. Baseline (pre-) and post-vaccination samples from individuals who experienced clinically verified myocarditis or asymptomatic elevation of troponins were more metabolically distinguishable pre- and post-vaccination compared to individuals who only experienced systemic symptoms, or controls. Metabolomics profiles pre- and post-receipt of vaccine differed substantially when an AEFI resulted. This study is the first to describe pre- and post-vaccination metabolic profiles of subjects who developed an adverse event following immunization. The study demonstrates the promise of metabolites for determining mechanisms associated with subjects who develop AEFI and the potential to develop predictive biomarkers. Published by Elsevier Ltd.

  18. Analysis of GAA/TTC DNA triplexes using nuclear magnetic resonance and electrospray ionization mass spectrometry.

    PubMed

    Mariappan, S V Santhana; Cheng, Xun; van Breemen, Richard B; Silks, Louis A; Gupta, Goutam

    2004-11-15

    The formation of a GAA/TTC DNA triplex has been implicated in Friedreich's ataxia. The destabilization of GAA/TTC DNA triplexes either by pH or by binding to appropriate ligands was analyzed by nuclear magnetic resonance (NMR) and positive-ion electrospray mass spectrometry. The triplexes and duplexes were identified by changes in the NMR chemical shifts of H8, H1, H4, 15N7, and 15N4. The lowest pH at which the duplex is detectable depends upon the overall stability and the relative number of Hoogsteen C composite function G to T composite function A basepairs. A melting pH (pHm) of 7.6 was observed for the destabilization of the (GAA)2T4(TTC)2T4(CTT)2 triplex to the corresponding Watson-Crick duplex and the T4(CTT)2 overhang. The mass spectrometric analyses of (TTC)6.(GAA)6 composite function(TTC)6 triplex detected ions due to both triplex and single-stranded oligonucleotides under acidic conditions. The triplex ions disappeared completely at alkaline pH. Duplex and single strands were detectable only at neutral and alkaline pH values. Mass spectrometric analyses also showed that minor groove-binding ligands berenil, netropsin, and distamycin and the intercalating ligand acridine orange destabilize the (TTC)6.(GAA)6 composite function (TTC)6 triplex. These NMR and mass spectrometric methods may function as screening assays for the discovery of agents that destabilize GAA/TTC triplexes and as general methods for the characterization of structure, dynamics, and stability of DNA and DNA-ligand complexes.

  19. Structure of thin diamond films: A 1H and 13C nuclear-magnetic-resonance study

    NASA Astrophysics Data System (ADS)

    Pruski, M.; Lang, D. P.; Hwang, Son-Jong; Jia, H.; Shinar, J.

    1994-04-01

    The 1H and 13C nuclear magnetic resonance (NMR) of thin diamond films deposited from naturally abundant (1.1 at. %) as well as 50% and 100% 13enriched CH4 heavily diluted in H2 is described and discussed. Less than 0.6 at. % of hydrogen is found in the films which contain crystallites up to ~15 μm across. The 1H NMR consists of a broad 50-65-kHz-wide Gaussian line attributed to H atoms bonded to carbon and covering the crystallite surfaces. A narrow Lorentzian line was only occasionally observed and is found not to be intrinsic to the diamond structure. The 13C NMR demonstrates that >99.5% of the C atoms reside in a quaternary diamondlike configuration. 1-13C cross-polarization measurement indicates that, at the very least, the majority of 13C nuclei cross polarized by 1H, i.e., within three bond distances from a 1H at a crystallite surface, reside in sp3 diamondlike coordinated sites. The 13C relaxation rates of the films are four orders of magnitude faster than that of natural diamond and believed to be due to 13C spin diffusion to paramagnetic centers, presumably carbon dangling bonds. Analysis of the measured relaxation rates indicates that within the 13C spin-diffusion length of √DTc1 ~0.05 μm, these centers are uniformly distributed in the diamond crystallites. The possibility that the dangling bonds are located at internal nanovoid surfaces is discussed.

  20. Local structural change in zircon following radiation damage accumulation. Observation by 29Si nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Farnan, I.; Trachenko, K.

    2003-04-01

    29Si nuclear magnetic resonance (NMR) is a one of the most useful probes of the local structure of silicates. One of the results of recent studies of naturally radiation damaged zircons is that there is an evolution of the local structure in both crystalline and amorphous fractions of partially metamict zircon as a function of accumulated α-dose. We have examined the evolution of this local structure within the framework of several models of damage accumulation. The total number of displaced atoms produced per α-decay as function of accumulated dose, as measured by NMR, is not consistent with the idea of multiple overlap events being responsible for the evolution of the total damaged fraction. However, increased connectivity in the damaged region as the number of α-events increases is correlated to the degree of cascade overlap. The results of large scale atomistic (MD) simulations of heavy nuclei recoils at realistic energies (70keV) are consistent with the NMR quantification and also with TEM estimates of the diameters of damaged regions. The local heterogeneity (density and bonding) in the damaged area in the simulations is consistent with the existence of connected silicate tetrahedra. Detailed experiments on the annealing of damaged zircons at 500 and 600^oC have been performed. These show that a significant energetic barrier to the recrystallisation exists at these temperatures once a small fraction of damaged material has been recrystallised. This correlates well with the degree of cascade overlap. Indicating that the more connected SiO_4 tetrahedra present this barrier. A sample with very little cascade overlap can be annealed to ˜97% crystallinity at these temperatures.

  1. From crystalline to amorphous calcium pyrophosphates: A solid state Nuclear Magnetic Resonance perspective.

    PubMed

    Gras, Pierre; Baker, Annabelle; Combes, Christèle; Rey, Christian; Sarda, Stéphanie; Wright, Adrian J; Smith, Mark E; Hanna, John V; Gervais, Christel; Laurencin, Danielle; Bonhomme, Christian

    2016-02-01

    Hydrated calcium pyrophosphates (CPP, Ca2P2O7·nH2O) are a fundamental family of materials among osteoarticular pathologic calcifications. In this contribution, a comprehensive multinuclear NMR (Nuclear Magnetic Resonance) study of four crystalline and two amorphous phases of this family is presented. (1)H, (31)P and (43)Ca MAS (Magic Angle Spinning) NMR spectra were recorded, leading to informative fingerprints characterizing each compound. In particular, different (1)H and (43)Ca solid state NMR signatures were observed for the amorphous phases, depending on the synthetic procedure used. The NMR parameters of the crystalline phases were determined using the GIPAW (Gauge Including Projected Augmented Wave) DFT approach, based on first-principles calculations. In some cases, relaxed structures were found to improve the agreement between experimental and calculated values, demonstrating the importance of proton positions and pyrophosphate local geometry in this particular NMR crystallography approach. Such calculations serve as a basis for the future ab initio modeling of the amorphous CPP phases. The general concept of NMR crystallography is applied to the detailed study of calcium pyrophosphates (CPP), whether hydrated or not, and whether crystalline or amorphous. CPP are a fundamental family of materials among osteoarticular pathologic calcifications. Their prevalence increases with age, impacting on 17.5% of the population after the age of 80. They are frequently involved or associated with acute articular arthritis such as pseudogout. Current treatments are mainly directed at relieving the symptoms of joint inflammation but not at inhibiting CPP formation nor at dissolving these crystals. The combination of advanced NMR techniques, modeling and DFT based calculation of NMR parameters allows new original insights in the detailed structural description of this important class of biomaterials. Copyright © 2016. Published by Elsevier Ltd.

  2. Radiation damping and reciprocity in nuclear magnetic resonance: the replacement of the filling factor.

    PubMed

    Tropp, James; Van Criekinge, Mark

    2010-09-01

    The basic equation describing radiation damping in nuclear magnetic resonance (NMR) is rewritten by means of the reciprocity principle, to remove the dependence of the damping constant upon filling factor - a parameter which is neither uniquely defined for easily measured. The new equation uses instead the transceive efficiency, i.e. the peak amplitude of the radiofrequency B field in laboratory coordinates, divided by the square root of the resistance of the detection coil, for which a simple and direct means of measurement exists. We use the efficiency to define the intrinsic damping constant, i.e. that which obtains when both probe and preamplifier are perfectly matched to the system impedance. For imperfect matching of the preamp, it is shown that the damping constant varies with electrical distance to the probe, and equations are given and simulations performed, to predict the distance dependence, which (for lossless lines) is periodic modulo a half wavelength. Experimental measurements of the radiation-damped free induction NMR signal of protons in neat water are performed at a static B field strength of 14.1T; and an intrinsic damping constant measured using the variable line method. For a sample of 5mm diameter, in an inverse detection probe we measure an intrinsic damping constant of 204 s(-1), corresponding to a damping linewidth of 65 Hz for small tip angles. The predicted intrinsic linewidth, based upon three separate measurements of the efficiency, is 52.3 Hz, or 80% of the measured value. (c) 2010 Elsevier Inc. All rights reserved.

  3. Energetics of endurance exercise in young horses determined by nuclear magnetic resonance metabolomics

    PubMed Central

    Luck, Margaux M.; Le Moyec, Laurence; Barrey, Eric; Triba, Mohamed N.; Bouchemal, Nadia; Savarin, Philippe; Robert, Céline

    2015-01-01

    Long-term endurance exercise severely affects metabolism in both human and animal athletes resulting in serious risk of metabolic disorders during or after competition. Young horses (up to 6 years old) can compete in races up to 90 km despite limited scientific knowledge of energetic metabolism responses to long distance exercise in these animals. The hypothesis of this study was that there would be a strong effect of endurance exercise on the metabolomic profiles of young horses and that the energetic metabolism response in young horses would be different from that of more experienced horses. Metabolomic profiling is a powerful method that combines Nuclear Magnetic Resonance (NMR) spectrometry with supervised Orthogonal Projection on Latent Structure (OPLS) statistical analysis. 1H-NMR spectra were obtained from plasma samples drawn from young horses (before and after competition). The spectra obtained before and after the race from the same horse (92 samples) were compared using OPLS. The statistical parameters showed the robustness of the model (R2Y = 0.947, Q2Y = 0.856 and cros-validated ANOVA p < 0.001). For confirmation of the predictive value of the model, a test set of 104 sample spectra were projected by the model, which provided perfect predictions as the area under the receiving-operator curve was 1. The metabolomic profile determined with the OPLS model showed that glycemia after the race was lower than glycemia before the race, despite the involvement of lipid and protein catabolism. An OPLS model was calculated to compare spectra obtained on plasma taken after the race from 6-year-old horses and from experienced horses (cross-validated ANOVA p < 0.001). The comparison of metabolomic profiles in young horses to those from experienced horses showed that experienced horses maintained their glycemia with higher levels of lactate and a decrease of plasma lipids after the race. PMID:26347654

  4. Applications of nuclear magnetic resonance spectroscopy for the understanding of enantiomer separation mechanisms in capillary electrophoresis.

    PubMed

    Salgado, Antonio; Chankvetadze, Bezhan

    2016-10-07

    This review deals with the applications of nuclear magnetic resonance (NMR) spectroscopy to understand the mechanisms of chiral separation in capillary electrophoresis (CE). It is accepted that changes observed in the separation process, including the reversal of enantiomer migration order (EMO), can be caused by subtle modifications in the molecular recognition mechanisms between enantiomer and chiral selector. These modifications may imply minor structural differences in those selector-selectand complexes that arise from the above mentioned interactions. Therefore, it is mandatory to understand the fine intermolecular interactions between analytes and chiral selectors. In other words, it is necessary to know in detail the structures of the complexes formed by the enantiomer (selectand) and the selector. Any differences in the structures of these complexes arising from either enantiomer should be detected, so that enantiomeric bias in the separation process could be explained. As to the nature of these interactions, those have been extensively reviewed, and it is not intended to be discussed here. These interactions contemplate ionic, ion-dipole and dipole-dipole interactions, hydrogen bonding, van der Waals forces, π-π stacking, steric and hydrophobic interactions. The main subject of this review is to describe how NMR spectroscopy helps to gain insight into the non-covalent intermolecular interactions between selector and selectand that lead to enantiomer separation by CE. Examples in which diastereomeric species are created by covalent (irreversible) derivatization will not be considered here. This review is structured upon the different structural classes of chiral selectors employed in CE, in which NMR spectroscopy has made substantial contributions to rationalize the observed enantioseparations. Cases in which other techniques complement NMR spectroscopic data are also mentioned. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. Nuclear magnetic resonance studies of formyltetrahydrofolate synthetase interactions with formate and methylammonium ion.

    PubMed

    Wendland, M F; Stevens, T H; Buttlaire, D H; Everett, G W; Himes, R H

    1983-02-15

    Using nuclear magnetic resonance techniques, we have measured the internuclear distances separating the nucleotide-bound metal from the carbon and hydrogen nuclei of formate as well as the carbon of methylammonium cation when bound to formyltetrahydrofolate synthetase. Measurements were made of the paramagnetic effect on the spin-lattice relaxation rates (1/T1) of 13C and 1H nuclei arising from the replacement of Mg2+ with Mn2+, which binds to the enzyme in the form of a metal-nucleotide complex. Distances from Mn2+ to the formate carbon and proton were found to be 6.3 and 7.4 A, respectively, in the E . ATP . Mn2+ . formate complex and 6.0 and 7.1 A, respectively, in the E . ADP . Mn2+ . formate complex. When tetrahydrofolate was added to the latter complex, the exchange of formate was greatly reduced and became rate limiting for relaxation. These results are consistent with substantial conformational effects produced by the binding of the cofactor. The distance from Mn2+ to the methylammonium carbon in the E . ADP . Mn2+ . CH3NH+3, E . ADP . Mn2+ . formate . CH3NH3+, and E . ADP . Mn2+ . tetrahydrofolate . CH3NH3+ complexes was estimated to be in the range of 7.4-12 A. However, in the E . ADP . Mn2+ formate . tetrahydrofolate . CH3NH3+ complex, the data suggest that exchange of cation contributes significantly to relaxation. These results, combined with other known features of the enzyme, suggest that there may be a monovalent cation site within the active site of the enzyme.

  6. Metabolic changes associated with papillary thyroid carcinoma: A nuclear magnetic resonance-based metabolomics study.

    PubMed

    Li, Yanyun; Chen, Minjian; Liu, Cuiping; Xia, Yankai; Xu, Bo; Hu, Yanhui; Chen, Ting; Shen, Meiping; Tang, Wei

    2018-05-01

    Papillary thyroid carcinoma (PTC) is the most common thyroid cancer. Nuclear magnetic resonance (NMR)‑based metabolomic technique is the gold standard in metabolite structural elucidation, and can provide different coverage of information compared with other metabolomic techniques. Here, we firstly conducted NMR based metabolomics study regarding detailed metabolic changes especially metabolic pathway changes related to PTC pathogenesis. 1H NMR-based metabolomic technique was adopted in conju-nction with multivariate analysis to analyze matched tumor and normal thyroid tissues obtained from 16 patients. The results were further annotated with Kyoto Encyclopedia of Genes and Genomes (KEGG), and Human Metabolome Database, and then were analyzed using modules of pathway analysis and enrichment analysis of MetaboAnalyst 3.0. Based on the analytical techniques, we established the models of principal component analysis (PCA), partial least squares-discriminant analysis (PLS-DA), and orthogonal partial least-squares discriminant analysis (OPLS‑DA) which could discriminate PTC from normal thyroid tissue, and found 15 robust differentiated metabolites from two OPLS-DA models. We identified 8 KEGG pathways and 3 pathways of small molecular pathway database which were significantly related to PTC by using pathway analysis and enrichment analysis, respectively, through which we identified metabolisms related to PTC including branched chain amino acid metabolism (leucine and valine), other amino acid metabolism (glycine and taurine), glycolysis (lactate), tricarboxylic acid cycle (citrate), choline metabolism (choline, ethanolamine and glycerolphosphocholine) and lipid metabolism (very-low‑density lipoprotein and low-density lipoprotein). In conclusion, the PTC was characterized with increased glycolysis and inhibited tricarboxylic acid cycle, increased oncogenic amino acids as well as abnormal choline and lipid metabolism. The findings in this study provide new

  7. H-1 Nuclear Magnetic Resonance Metabolomics Analysis Identifies Novel Urinary Biomarkers for Lung Function

    SciTech Connect

    MCClay, Joseph L.; Adkins, Daniel E.; Isern, Nancy G.

    2010-06-04

    Chronic obstructive pulmonary disease (COPD), characterized by chronic airflow limitation, is a serious and growing public health concern. The major environmental risk factor for COPD is tobacco smoking, but the biological mechanisms underlying COPD are not well understood. In this study, we used proton nuclear magnetic resonance (1H-NMR) spectroscopy to identify and quantify metabolites associated with lung function in COPD. Plasma and urine were collected from 197 adults with COPD and from 195 adults without COPD. Samples were assayed using a 600 MHz NMR spectrometer, and the resulting spectra were analyzed against quantitative spirometric measures of lung function. After correctingmore » for false discoveries and adjusting for covariates (sex, age, smoking) several spectral regions in urine were found to be significantly associated with baseline lung function. These regions correspond to the metabolites trigonelline, hippurate and formate. Concentrations of each metabolite, standardized to urinary creatinine, were associated with baseline lung function (minimum p-value = 0.0002 for trigonelline). No significant associations were found with plasma metabolites. Two of the three urinary metabolites positively associated with baseline lung function, i.e. hippurate and formate, are often related to gut microflora. This suggests that the microbiome composition is variable between individuals with different lung function. Alternatively, the nature and origins of all three associated metabolites may reflect lifestyle differences affecting overall health. Our results will require replication and validation, but demonstrate the utility of NMR metabolomics as a screening tool for identifying novel biomarkers of lung disease or disease risk.« less

  8. Dynamics of asymmetric binary glass formers. I. A dielectric and nuclear magnetic resonance spectroscopy study

    SciTech Connect

    Kahlau, R.; Bock, D.; Schmidtke, B.

    2014-01-28

    Dielectric spectroscopy as well as {sup 2}H and {sup 31}P nuclear magnetic resonance spectroscopy (NMR) are applied to probe the component dynamics of the binary glass former tripropyl phosphate (TPP)/polystyrene (PS/PS-d{sub 3}) in the full concentration (c{sub TPP}) range. In addition, depolarized light scattering and differential scanning calorimetry experiments are performed. Two glass transition temperatures are found: T{sub g1}(c{sub TPP}) reflects PS dynamics and shows a monotonic plasticizer effect, while the lower T{sub g2}(c{sub TPP}) exhibits a maximum and is attributed to (faster) TPP dynamics, occurring in a slowly moving or immobilized PS matrix. Dielectric spectroscopy probing solely TPP identifiesmore » two different time scales, which are attributed to two sub-ensembles. One of them, again, shows fast TPP dynamics (α{sub 2}-process), the other (α{sub 1}-process) displays time constants identical with those of the slow PS matrix. Upon heating the α{sub 1}-fraction of TPP decreases until above some temperature T{sub c} only a single α{sub 2}-population exists. Inversely, below T{sub c} a fraction of the TPP molecules is trapped by the PS matrix. At low c{sub TPP} the α{sub 2}-relaxation does not follow frequency-temperature superposition (FTS), instead it is governed by a temperature independent distribution of activation energies leading to correlation times which follow Arrhenius laws, i.e., the α{sub 2}-relaxation resembles a secondary process. Yet, {sup 31}P NMR demonstrates that it involves isotropic reorientations of TPP molecules within a slowly moving or rigid matrix of PS. At high c{sub TPP} the super-Arrhenius temperature dependence of τ{sub 2}(T), as well as FTS are recovered, known as typical of the glass transition in neat systems.« less

  9. Interaction between lidocaine hydrochloride (with and without adrenaline) and various irrigants: A nuclear magnetic resonance analysis

    PubMed Central

    Vidhya, Nirmal; Karthikeyan, Balasubramanian Saravana; Velmurugan, Natanasabapathy; Abarajithan, Mohan; Nithyanandan, Sivasankaran

    2014-01-01

    Background: Interaction between local anesthetic solution, lidocaine hydrochloride (with and without adrenaline), and root canal irrigants such as sodium hypochlorite (NaOCl), ethylene diamine tetra-acetic acid (EDTA), and chlorhexidine (CHX) has not been studied earlier. Hence, the purpose of this in vitro study was to evaluate the chemical interaction between 2% lidocaine hydrochloride (with and without adrenaline) and commonly used root canal irrigants, NaOCl, EDTA, and CHX. Materials and Methods: Samples were divided into eight experimental groups: Group I-Lidocaine hydrochloride (with adrenaline)/3% NaOCl, Group II-Lidocaine hydrochloride (with adrenaline)/17% EDTA, Group III- Lidocaine hydrochloride (with adrenaline)/2% CHX, Group IV-Lidocaine hydrochloride (without adrenaline)/3% NaOCl, Group V-Lidocaine hydrochloride (without adrenaline)/17% EDTA, Group VI-Lidocaine hydrochloride (without adrenaline)/2% CHX, and two control groups: Group VII-Lidocaine hydrochloride (with adrenaline)/deionized water and Group VIII-Lidocaine hydrochloride (without adrenaline)/deionized water. The respective solutions of various groups were mixed in equal proportions (1 ml each) and observed for precipitate formation. Chemical composition of the formed precipitate was then analysed by nuclear magnetic resonance spectroscopy (NMR) and confirmed with diazotation test. Results: In groups I and IV, a white precipitate was observed in all the samples on mixing the respective solutions, which showed a color change to reddish brown after 15 minutes. This precipitate was then analysed by NMR spectroscopy and was observed to be 2,6-xylidine, a reported toxic compound. The experimental groups II, III, V, and VI and control groups VII and VIII showed no precipitate formation in any of the respective samples, until 2 hours. Conclusion: Interaction between lidocaine hydrochloride (with and without adrenaline) and NaOCl showed precipitate formation containing 2,6-xylidine, a toxic compound

  10. Robust determination of surface relaxivity from nuclear magnetic resonance DT2 measurements

    NASA Astrophysics Data System (ADS)

    Luo, Zhi-Xiang; Paulsen, Jeffrey; Song, Yi-Qiao

    2015-10-01

    Nuclear magnetic resonance (NMR) is a powerful tool to probe into geological materials such as hydrocarbon reservoir rocks and groundwater aquifers. It is unique in its ability to obtain in situ the fluid type and the pore size distributions (PSD). The T1 and T2 relaxation times are closely related to the pore geometry through the parameter called surface relaxivity. This parameter is critical for converting the relaxation time distribution into the PSD and so is key to accurately predicting permeability. The conventional way to determine the surface relaxivity ρ2 had required independent laboratory measurements of the pore size. Recently Zielinski et al. proposed a restricted diffusion model to extract the surface relaxivity from the NMR diffusion-T2 relaxation (DT2) measurement. Although this method significantly improved the ability to directly extract surface relaxivity from a pure NMR measurement, there are inconsistencies with their model and it relies on a number of preset parameters. Here we propose an improved signal model to incorporate a scalable LT and extend their method to extract the surface relaxivity based on analyzing multiple DT2 maps with varied diffusion observation time. With multiple diffusion observation times, the apparent diffusion coefficient correctly describes the restricted diffusion behavior in samples with wide PSDs, and the new method does not require predetermined parameters, such as the bulk diffusion coefficient and tortuosity. Laboratory experiments on glass beads packs with the beads diameter ranging from 50 μm to 500 μm are used to validate the new method. The extracted diffusion parameters are consistent with their known values and the determined surface relaxivity ρ2 agrees with the expected value within ±7%. This method is further successfully applied on a Berea sandstone core and yields surface relaxivity ρ2 consistent with the literature.

  11. Profiling indomethacin impurities using high-performance liquid chromatography and nuclear magnetic resonance.

    PubMed

    Hess, S; Teubert, U; Ortwein, J; Eger, K

    2001-12-01

    The anti-inflammatory drug indomethacin was investigated regarding new related impurities. Therefore, related substances 2-9 were prepared by independent synthesis and physicochemically characterized. To determine indomethacin and its related substances, a new HPLC-UV method was developed and validated. Indomethacin and its impurities were eluted on a C(18) column with a mobile phase consisting of methanol and an aqueous solution of 0.2% phosphoric acid at a flow rate of 1.5 ml/min and were quantified by UV detection at 320 nm. Overall, the HPLC-UV method was simple and reliable for the detection of eight impurities in indomethacin. In addition to the HPLC-UV method, 1H nuclear magnetic resonance (NMR) was used to investigate indomethacin regarding impurities. For that purpose, related substances 2-9 were systematically added to indomethacin and investigated. The NMR method was found to be very useful for the identification of impurities in bulk substance without prior separation. Both HPLC-UV and NMR were used to analyze 38 batches of indomethacin available on the European market. The outcome was that 42% of the batches did not meet the compendial requirements although they met the specifications of current compendial methods. Some batches contained the previously undescribed impurity 8, while other batches contained by-products from two distinct synthetic routes. The methods presented herein are important contributions to the ongoing efforts to reduce impurities and therefore the risk of adverse side-effects in drugs that are no longer under patent protection.

  12. Quantifying Seasonal Dynamic Water Storage in a Fractured Bedrock Vadose Zone With Borehole Nuclear Magnetic Resonance

    NASA Astrophysics Data System (ADS)

    Schmidt, L.; Minton, B.; Soto-Kerans, N.; Rempe, D.; Heidari, Z.

    2017-12-01

    In many uplands landscapes, water is transiently stored in the weathered and fractured bedrock that underlies soils. The timing and spatial pattern of this "rock moisture" has strong implications for ecological and biogeochemical processes that influence global cycling of water and solutes. However, available technologies for direct monitoring of rock moisture are limited. Here, we quantify temporal and spatial changes in rock moisture at the field scale across thick (up to 20 m) fractured vadose zone profiles using a novel narrow diameter borehole nuclear magnetic resonance system (BNMR). Successive BNMR surveys were performed using the Vista Clara Inc. Dart system in a network of boreholes within two steep, intensively hydrologically monitored hillslopes associated with the Eel River Critical Zone Observatory (ERCZO) in Northern California. BNMR data showed agreement with estimates of the temporal and spatial pattern of rock moisture depletion over the dry season via downhole neutron and gamma density surveys, as well as permanently installed continuous time domain reflectometry. Observable shifts in the BNMR-derived T2 distribution over time provide a direct measure of changes in the amount of water held within different pore sizes (large vs. small) in fractured rock. Analysis of both BNMR and laboratory-scale NMR (using a 2MHz benchtop NMR spectrometer) measurements of ERCZO core samples at variable saturation suggest that rock moisture changes associated with summer depletion occur within both large (fracture) and small (matrix) pore sizes. Collectively, our multi-method field- and laboratory- scale measurements highlight the potential for BNMR to improve quantification of rock moisture storage for better understanding of the biogeochemical and ecohydrological implications of rock moisture circulation in the Critical Zone.

  13. Non-destructive Ripeness Sensing by Using Proton NMR [Nuclear Magnetic Resonance

    DOE R&D Accomplishments Database

    Cho, Seong In; Krutz, G. W.; Stroshine, R. L.; Bellon, V.

    1990-01-01

    More than 80 kinds of fruits and vegetables are available in the United States. But only about 6 of them have their quality standards (Dull, 1986). In the 1990 Fresh Trends survey (Zind, 1990), consumers were asked to rate 16 characteristics important to their decision to purchase fresh produce. The four top ranking factors were ripeness/freshness, taste/flavor, appearance/condition and nutritional value. Of these surveyed, 96% rated ripeness/freshness as extremely important or very important. Therefore, the development of reliable grading or sorting techniques for fresh commodities is essential. Determination of fruit quality often involves cutting and tasting. Non-destructive quality control in fruit and vegetables is a goal of growers and distributors, as well as the food processing industry. Many nondestructive techniques have been evaluated including soft x-ray, optical transmission, near infrared radiation, and machine vision. However, there are few reports of successful non-destructive measurement of sugar content directly in fruit. Higher quality fruit could be harvested and available to consumers if a nondestructive sensor that detects ripeness level directly by measuring sugar content were available. Using proton Nuclear Magnetic Resonance (NMR) principle is the possibility. A nondestructive ripeness (or sweetness) sensor for fruit quality control can be developed with the proton NMR principle (Cho, 1989). Several feasibility studies were necessary for the ripeness sensor development. Main objectives in this paper was to investigate the feasibilities (1) to detect ripeness (or sweetness level) of raw fruit tissue with an high resolution proton NMR spectroscopy (200 MHz) and (2) to measure sugar content of intact fruit with a low resolution proton NMR spectroscopy (10 MHz).

  14. Solid state 31phosphorus nuclear magnetic resonance of iron-, manganese-, and copper-containing synthetic hydroxyapatites

    NASA Technical Reports Server (NTRS)

    Sutter, B.; Taylor, R. E.; Hossner, L. R.; Ming, D. W.

    2002-01-01

    The incorporation of micronutrients into synthetic hydroxyapatite (SHA) is proposed for slow release of these nutrients to crops in the National Aeronautics and Space Administration's (NASA's) Advanced Life Support (ALS) program for Lunar or Martian outposts. Solid state 31P nuclear magnetic resonance (NMR) was utilized to examine the paramagnetic effects of Fe3+, Mn2+, and Cu2+ to determine if they were incorporated into the SHA structure. Separate Fe3+, Mn2+, and Cu2+ containing SHA materials along with a transition metal free SHA (pure-SHA) were synthesized using a precipitation method. The proximity (<1 nm) of the transition metals to the 31P nuclei of SHA were apparent when comparing the integrated 31P signal intensities of the pure-SHA (87 arbitrary units g-1) with the Fe-, Mn-, and Cu-SHA materials (37-71 arbitrary units g-1). The lower integrated 31P signal intensities of the Fe-, Mn-, and Cu-SHA materials relative to the pure-SHA suggested that Fe3+, Mn2+, and Cu2+ were incorporated in the SHA structure. Further support for Fe3+, Mn2+, and Cu2+ incorporation was demonstrated by the reduced spin-lattice relaxation constants of the Fe-, Mn-, and Cu-SHA materials (T'=0.075-0.434s) relative to pure-SHA (T1=58.4s). Inversion recovery spectra indicated that Fe3+, Mn2+, and Cu2+ were not homogeneously distributed about the 31P nuclei in the SHA structure. Extraction with diethylene-triamine-penta-acetic acid (DTPA) suggested that between 50 and 80% of the total starting metal concentrations were incorporated in the SHA structure. Iron-, Mn-, and Cu-containing SHA are potential slow release sources of Fe, Mn, and Cu in the ALS cropping system.

  15. Theory for cross effect dynamic nuclear polarization under magic-angle spinning in solid state nuclear magnetic resonance: the importance of level crossings.

    PubMed

    Thurber, Kent R; Tycko, Robert

    2012-08-28

    We present theoretical calculations of dynamic nuclear polarization (DNP) due to the cross effect in nuclear magnetic resonance under magic-angle spinning (MAS). Using a three-spin model (two electrons and one nucleus), cross effect DNP with MAS for electron spins with a large g-anisotropy can be seen as a series of spin transitions at avoided crossings of the energy levels, with varying degrees of adiabaticity. If the electron spin-lattice relaxation time T(1e) is large relative to the MAS rotation period, the cross effect can happen as two separate events: (i) partial saturation of one electron spin by the applied microwaves as one electron spin resonance (ESR) frequency crosses the microwave frequency and (ii) flip of all three spins, when the difference of the two ESR frequencies crosses the nuclear frequency, which transfers polarization to the nuclear spin if the two electron spins have different polarizations. In addition, adiabatic level crossings at which the two ESR frequencies become equal serve to maintain non-uniform saturation across the ESR line. We present analytical results based on the Landau-Zener theory of adiabatic transitions, as well as numerical quantum mechanical calculations for the evolution of the time-dependent three-spin system. These calculations provide insight into the dependence of cross effect DNP on various experimental parameters, including MAS frequency, microwave field strength, spin relaxation rates, hyperfine and electron-electron dipole coupling strengths, and the nature of the biradical dopants.

  16. A variable temperature EPR study of Mn(2+)-doped NH(4)Cl(0.9)I(0.1) single crystal at 170 GHz: zero-field splitting parameter and its absolute sign.

    PubMed

    Misra, Sushil K; Andronenko, Serguei I; Chand, Prem; Earle, Keith A; Paschenko, Sergei V; Freed, Jack H

    2005-06-01

    EPR measurements have been carried out on a single crystal of Mn(2+)-doped NH(4)Cl(0.9)I(0.1) at 170-GHz in the temperature range of 312-4.2K. The spectra have been analyzed (i) to estimate the spin-Hamiltonian parameters; (ii) to study the temperature variation of the zero-field splitting (ZFS) parameter; (iii) to confirm the negative absolute sign of the ZFS parameter unequivocally from the temperature-dependent relative intensities of hyperfine sextets at temperatures below 10K; and (iv) to detect the occurrence of a structural phase transition at 4.35K from the change in the structure of the EPR lines with temperature below 10K.

  17. Monitoring microbial growth and activity using spectral induced polarization and low-field nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Zhang, Chi; Keating, Kristina; Revil, Andre

    2015-04-01

    Microbes and microbial activities in the Earth's subsurface play a significant role in shaping subsurface environments and are involved in environmental applications such as remediation of contaminants in groundwater and oil fields biodegradation. Stimulated microbial growth in such applications could cause wide variety of changes of physical/chemical properties in the subsurface. It is critical to monitor and determine the fate and transportation of microorganisms in the subsurface during such applications. Recent geophysical studies demonstrate the potential of two innovative techniques, spectral induced polarization (SIP) and low-field nuclear magnetic resonance (NMR), for monitoring microbial growth and activities in porous media. The SIP measures complex dielectric properties of porous media at low frequencies of exciting electric field, and NMR studies the porous structure of geologic media and characterizes fluids subsurface. In this laboratory study, we examined both SIP and NMR responses from bacterial growth suspension as well as suspension mixed with silica sands. We focus on the direct contribution of microbes to the SIP and NMR signals in the absence of biofilm formation or biomineralization. We used Zymomonas mobilis and Shewanella oneidensis (MR-1) for SIP and NMR measurements, respectively. The SIP measurements were collected over the frequency range of 0.1 - 1 kHz on Z. mobilis growth suspension and suspension saturated sands at different cell densities. SIP data show two distinct peaks in imaginary conductivity spectra, and both imaginary and real conductivities increased as microbial density increased. NMR data were collected using both CPMG pulse sequence and D-T2 mapping to determine the T2-distribution and diffusion properties on S. oneidensis suspension, pellets (live and dead), and suspension mixed with silica sands. NMR data show a decrease in the T2-distribution in S. oneidensis suspension saturated sands as microbial density increase. A

  18. Skeletal Muscle Quantitative Nuclear Magnetic Resonance Imaging and Spectroscopy as an Outcome Measure for Clinical Trials

    PubMed Central

    Carlier, Pierre G.; Marty, Benjamin; Scheidegger, Olivier; Loureiro de Sousa, Paulo; Baudin, Pierre-Yves; Snezhko, Eduard; Vlodavets, Dmitry

    2016-01-01

    Recent years have seen tremendous progress towards therapy of many previously incurable neuromuscular diseases. This new context has acted as a driving force for the development of novel non-invasive outcome measures. These can be organized in three main categories: functional tools, fluid biomarkers and imagery. In the latest category, nuclear magnetic resonance imaging (NMRI) offers a considerable range of possibilities for the characterization of skeletal muscle composition, function and metabolism. Nowadays, three NMR outcome measures are frequently integrated in clinical research protocols. They are: 1/ the muscle cross sectional area or volume, 2/ the percentage of intramuscular fat and 3/ the muscle water T2, which quantity muscle trophicity, chronic fatty degenerative changes and oedema (or more broadly, “disease activity”), respectively. A fourth biomarker, the contractile tissue volume is easily derived from the first two ones. The fat fraction maps most often acquired with Dixon sequences have proven their capability to detect small changes in muscle composition and have repeatedly shown superior sensitivity over standard functional evaluation. This outcome measure will more than likely be the first of the series to be validated as an endpoint by regulatory agencies. The versatility of contrast generated by NMR has opened many additional possibilities for characterization of the skeletal muscle and will result in the proposal of more NMR biomarkers. Ultra-short TE (UTE) sequences, late gadolinium enhancement and NMR elastography are being investigated as candidates to evaluate skeletal muscle interstitial fibrosis. Many options exist to measure muscle perfusion and oxygenation by NMR. Diffusion NMR as well as texture analysis algorithms could generate complementary information on muscle organization at microscopic and mesoscopic scales, respectively. 31P NMR spectroscopy is the reference technique to assess muscle energetics non-invasively during and

  19. Measurement of soil carbon oxidation state and oxidative ratio by 13C nuclear magnetic resonance

    USGS Publications Warehouse

    Hockaday, W.C.; Masiello, C.A.; Randerson, J.T.; Smernik, R.J.; Baldock, J.A.; Chadwick, O.A.; Harden, J.W.

    2009-01-01

    The oxidative ratio (OR) of the net ecosystem carbon balance is the ratio of net O2 and CO2 fluxes resulting from photosynthesis, respiration, decomposition, and other lateral and vertical carbon flows. The OR of the terrestrial biosphere must be well characterized to accurately estimate the terrestrial CO2 sink using atmospheric measurements of changing O2 and CO2 levels. To estimate the OR of the terrestrial biosphere, measurements are needed of changes in the OR of aboveground and belowground carbon pools associated with decadal timescale disturbances (e.g., land use change and fire). The OR of aboveground pools can be measured using conventional approaches including elemental analysis. However, measuring the OR of soil carbon pools is technically challenging, and few soil OR data are available. In this paper we test three solid-state nuclear magnetic resonance (NMR) techniques for measuring soil OR, all based on measurements of the closely related parameter, organic carbon oxidation state (Cox). Two of the three techniques make use of a molecular mixing model which converts NMR spectra into concentrations of a standard suite of biological molecules of known C ox. The third technique assigns Cox values to each peak in the NMR spectrum. We assess error associated with each technique using pure chemical compounds and plant biomass standards whose Cox and OR values can be directly measured by elemental analyses. The most accurate technique, direct polarization solid-state 13C NMR with the molecular mixing model, agrees with elemental analyses to ??0.036 Cox units (??0.009 OR units). Using this technique, we show a large natural variability in soil Cox and OR values. Soil Cox values have a mean of -0.26 and a range from -0.45 to 0.30, corresponding to OR values of 1.08 ?? 0.06 and a range from 0.96 to 1.22. We also estimate the OR of the carbon flux from a boreal forest fire. Analysis of soils from nearby intact soil profiles imply that soil carbon losses associated

  20. Monitoring of organic contaminants in sediments using low field proton nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Zhang, Chi; Rupert, Yuri

    2016-04-01

    The effective monitoring of soils and groundwater contaminated with organic compounds is an important goal of many environmental restoration efforts. Recent geophysical methods such as electrical resistivity, complex conductivity, and ground penetrating radar have been successfully applied to characterize organic contaminants in the subsurface and to monitor remediation process both in laboratory and in field. Low field proton nuclear magnetic resonance (NMR) is a geophysical tool sensitive to the molecular-scale physical and chemical environment of hydrogen-bearing fluids in geological materials and shows promise as a novel method for monitoring contaminant remediation. This laboratory research focuses on measurements on synthetic samples to determine the sensitivity of NMR to the presence of organic contaminants and improve understanding of relationships between NMR observables, hydrological properties of the sediments, and amount and state of contaminants in porous media. Toluene, a light non-aqueous phase liquid (LNAPL) has been selected as a representative organic contaminant. Three types of porous media (pure silica sands, montmorillonite clay, and various sand-clay mixtures with different sand/clay ratios) were prepared as synthetic sediments. NMR relaxation time (T2) and diffusion-relaxation (D - T2) correlation measurements were performed in each sediment saturated with water and toluene mixed fluid at assorted concentrations (0% toluene and 100% water, 1% toluene and 99% water, 5% toluene and 95% water, 25% toluene and 75% water, and 100% toluene and 0% water) to 1) understand the effect of different porous media on the NMR responses in each fluid mixture, 2) investigate the role of clay content on T2 relaxation of each fluid, 3) quantify the amount hydrocarbons in the presence of water in each sediment, and 4) resolve hydrocarbons from water in D - T2 map. Relationships between the compositions of porous media, hydrocarbon concentration, and hydraulic

  1. Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

    NASA Astrophysics Data System (ADS)

    Ahmadinejad, Neda; Tari, Mostafa Talebi

    2017-04-01

    A density functional theory (DFT) calculations using B3LYP/6-311++G( d,p) method were carried out to investigate the relative stability of the molecules of β-carboline derivatives such as harmaline, harmine, harmalol, harmane and norharmane. Calculated nuclear quadrupole resonance (NQR) parameters were used to determine the 14N nuclear quadrupole coupling constant χ, asymmetry parameter η and EFG tensor ( q zz ). For better understanding of the electronic structure of β-carboline derivatives, natural bond orbital (NBO) analysis, isotropic and anisotropic NMR chemical shieldings were calculated for 14N nuclei using GIAO method for the optimized structures. The NBO analysis shows that pyrrole ring nitrogen (N9) atom has greater tendency than pyridine ring nitrogen (N2) atom to participate in resonance interactions and aromaticity development in the all of these structures. The NMR and NQR parameters were studied in order to find the correlations between electronic structure and the structural stability of the studied molecules.

  2. Synthesis and magnetic properties of nickel nanoparticles

    SciTech Connect

    Singh, Jaiveer, E-mail: jaiveer24singh@gmail.com, E-mail: netramkaurav@yahoo.co.uk; Patel, Tarachand; Okram, Gunadhor S.

    2016-05-23

    Monodisperse nickel nanoparticles (Ni-NPs) were synthesized via a thermal decomposition process. The NPs were characterized by X-ray diffraction (XRD) and transmission electron microscopy (TEM). They were spherical with mean diameter of 4 nm. Zero field cooled (ZFC) and field cooled (FC) magnetization versus temperature data displayed interesting magnetic interactions. ZFC showed a peak at 4.49 K, indicating the super paramagnetic behavior. Magnetic anisotropic constant was estimated to be 4.62×10{sup 5} erg/cm{sup 3} and coercive field was 168 Oe at 3 K.

  3. Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

    NASA Astrophysics Data System (ADS)

    Bohmann, Jonathan A.; Weinhold, Frank; Farrar, Thomas C.

    1997-07-01

    Nuclear magnetic shielding tensors computed by the gauge including atomic orbital (GIAO) method in the Hartree-Fock self-consistent-field (HF-SCF) framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding (NCS) analysis, an extension of natural bond orbital (NBO) analysis. NCS analysis complements the description provided by alternative localized orbital methods by directly calculating chemical shieldings due to delocalized features in the electronic structure, such as bond conjugation and hyperconjugation. Examples of NCS tensor decomposition are reported for CH4, CO, and H2CO, for which a graphical mnemonic due to Cornwell is used to illustrate the effect of hyperconjugative delocalization on the carbon shielding.

  4. On the magnetic anisotropy and nuclear relaxivity effects of Co and Ni doping in iron oxide nanoparticles

    SciTech Connect

    Orlando, T., E-mail: tomas.orlando@mpibpc.mpg.de; Research Group EPR Spectroscopy, Max Planck Institute for Biophysical Chemistry, Göttingen 37077; Albino, M.

    2016-04-07

    We report a systematic experimental study of the evolution of the magnetic and relaxometric properties as a function of metal (Co, Ni) doping in iron oxide nanoparticles. A set of five samples, having the same size and ranging from stoichiometric cobalt ferrite (CoFe{sub 2}O{sub 4}) to stoichiometric nickel ferrite (NiFe{sub 2}O{sub 4}) with intermediate doping steps, was ad hoc synthesized. Using both DC and AC susceptibility measurements, the evolution of the magnetic anisotropy depending on the doping is qualitatively discussed. In particular, we observed that the height of the magnetic anisotropy barrier is directly proportional to the amount of Co,more » while the Ni has an opposite effect. By Nuclear Magnetic Resonance Dispersion (NMR-D) experiments, the experimental longitudinal r{sub 1} and transverse r{sub 2} relaxivity profiles were obtained, and the heuristic theory of Roch et al. was used to analyze the data of both r{sub 1} and, for the first time, r{sub 2}. While the experimental and fitting results obtained from r{sub 1} profiles were satisfying and confirmed the anisotropy trend, the model applied to r{sub 2} hardly explains the experimental findings.« less

  5. Electric Spark Discharges in Water. Low-energy Nuclear Transmutations and Light Leptonic Magnetic Monopoles in an Extended Standard Model

    NASA Astrophysics Data System (ADS)

    Stumpf, Harald

    2017-08-01

    Light leptonic magnetic monopoles were predicted by Lochak [G. Lochak, Intern. J. Theor. Phys. 24, 1019 (1985).]. Experimental indications based on nuclear transmutations were announced by Urutskoiev et al. [L. I. Urutskoiev, V. I. Liksonov, V. G. Tsinoev, Ann. Fond. L. de Broglie 27, Nr.4, 791 (2002).] and Urutskoev [L. J. Urutskoev, Ann. Fond. L. de Broglie 29, 1149 (2004).]. A theoretical interpretation of these transmutations is proposed under the assumption that light leptonic magnetic monopoles are created during spark discharges in water. The latter should be excited neutrinos according to Lochak. This hypothesis enforces the introduction of an extended Standard Model described in previous papers. The most important results of this study are (i) that multiple proton captures are responsible for the variety of transmutations and that leptonic magnetic monopoles are involved in these processes (ii) that electromagnetic duality can be established for bound states of leptonic monopoles although massive monopoles are in general unstable (iii) that criteria for the emission of leptonic magnetic monopoles and for their catalytic effect on weak decays are set up and elaborated. The study can be considered as a contribution to the efforts of Urutskoiev and Lochak to understand the reasons for accidents in power plants.

  6. Quantum memory enhanced nuclear magnetic resonance of nanometer-scale samples with a single spin in diamond

    NASA Astrophysics Data System (ADS)

    Aslam, Nabeel; Pfender, Matthias; Zaiser, Sebastian; Favaro de Oliveira, Felipe; Momenzadeh, S. Ali; Denisenko, Andrej; Isoya, Junichi; Neumann, Philipp; Wrachtrup, Joerg

    Recently nuclear magnetic resonance (NMR) of nanoscale samples at ambient conditions has been achieved with nitrogen-vacancy (NV) centers in diamond. So far the spectral resolution in the NV NMR experiments was limited by the sensor's coherence time, which in turn prohibited revealing the chemical composition and dynamics of the system under investigation. By entangling the NV electron spin sensor with a long-lived memory spin qubit we increase the spectral resolution of NMR measurement sequences for the detection of external nuclear spins. Applying the latter sensor-memory-couple it is particularly easy to track diffusion processes, to identify the molecules under study and to deduce the actual NV center depth inside the diamond. We performed nanoscale NMR on several liquid and solid samples exhibiting unique NMR response. Our method paves the way for nanoscale identification of molecule and protein structures and dynamics of conformational changes.

  7. On the use of superparamagnetic hydroxyapatite nanoparticles as an agent for magnetic and nuclear in vivo imaging.

    PubMed

    Adamiano, Alessio; Iafisco, Michele; Sandri, Monica; Basini, Martina; Arosio, Paolo; Canu, Tamara; Sitia, Giovanni; Esposito, Antonio; Iannotti, Vincenzo; Ausanio, Giovanni; Fragogeorgi, Eirini; Rouchota, Maritina; Loudos, George; Lascialfari, Alessandro; Tampieri, Anna

    2018-06-01

    The identification of alternative biocompatible magnetic NPs for advanced clinical application is becoming an important need due to raising concerns about iron accumulation in soft issues associated to the administration of superparamagnetic iron oxide nanoparticles (NPs). Here, we report on the performance of previously synthetized iron-doped hydroxyapatite (FeHA) NPs as contrast agent for magnetic resonance imaging (MRI). The MRI contrast abilities of FeHA and Endorem® (dextran coated iron oxide NPs) were assessed by 1 H nuclear magnetic resonance relaxometry and their performance in healthy mice was monitored by a 7 Tesla scanner. FeHA applied a higher contrast enhancement, and had a longer endurance in the liver with respect to Endorem® at iron equality. Additionally, a proof of concept of FeHA use as scintigraphy imaging agent for positron emission tomography (PET) and single photon emission computed tomography (SPECT) was given labeling FeHA with 99m Tc-MDP by a straightforward surface functionalization process. Scintigraphy/x-ray fused imaging and ex vivo studies confirmed its dominant accumulation in the liver, and secondarily in other organs of the mononuclear phagocyte system. FeHA efficiency as MRI-T 2 and PET-SPECT imaging agent combined to its already reported intrinsic biocompatibility qualifies it as a promising material for innovative nanomedical applications. The ability of iron-doped hydroxyapatite nanoaprticles (FeHA) to work in vivo as imaging agents for magnetic resonance (MR) and nuclear imaging is demonstrated. FeHA applied an higher MR contrast in the liver, spleen and kidneys of mice with respect to Endorem®. The successful radiolabeling of FeHA allowed for scintigraphy/X-ray and ex vivo biodistribution studies, confirming MR results and envisioning FeHA application for dual-imaging. Copyright © 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  8. Magnetic characterization of Daphnia resting eggs.

    PubMed

    Sakata, Masanobu; Kawasaki, Tamami; Shibue, Toshimichi; Takada, Atsushi; Yoshimura, Hideyuki; Namiki, Hideo

    2006-12-15

    This study characterized the magnetic materials found within Daphnia resting eggs by measuring static magnetization with a superconducting quantum interference device (SQUID) magnetometer, after forming two types of conditions, each of which consists of zero-field cooling (ZFC) and field cooling (FC). Magnetic ions, such as Fe(3+), contained in Daphnia resting eggs existed as (1) paramagnetic and superparamagnetic particles, demonstrated by a magnetization and temperature dependence of the magnetic moments under an applied magnetic field after ZFC and FC, and (2) ferromagnetic particles with definite magnetic moments, the content of which was estimated to be very low, demonstrated by the Moskowitz test. Conventionally, biomagnets have been directly detected by transmission electron microscopes (TEM). As demonstrated in this study, it is possible to nondestructively detect small biomagnets by magnetization measurement, especially after two types of ZFC and FC. This nondestructive method can be applied in detecting biomagnets in complex biological organisms.

  9. The application of magnetic resonance microimaging to the visible light curing of dental resins. 3. Stray-field nuclear magnetic resonance imaging (STRAFI).

    PubMed

    Lloyd, C H; Scrimgeour, S N; Lane, D M; Hunter, G; McDonald, P J

    2001-09-01

    To investigate the application of stray-field nuclear magnetic resonance imaging (STRAFI) to the visible light curing of dental restorative materials. STRAFI can overcome peak broadening associated with the conventional magnetic resonance microimaging (MRM) of glassy polymers, and has the potential to image dental restorative resins at both low and high degrees of conversion. Cylindrical composite specimens were light-cured from one end to produce some that were fully cured throughout their length and others that were fully cured at one end and uncured at the other. A one-dimensional probe was used to measure the magnetisation in 40 microm thick slices at 100 microm intervals along the length of the specimen. A quadrature pulse sequence was applied and the magnetisation decay recorded in a train of eight echoes. A value for T(2) could be obtained only for the polymer (59+/-16 microms), therefore the echoes were summed to give an approximate indication of the degree of conversion. The echo sum for the monomer was significantly higher than that for the polymer. Differences in composite shade and cure time produced changes in the cure profiles. STRAFI produced measurements for both monomer and polymer in all stages of conversion that allowed cure profiles to be produced. Summing the decay echoes produced a qualitative measure of the condition of the material in the selected slice. The same data can be used to calculate T(2), a quantitative parameter. This first investigation has demonstrated that STRAFI is well suited to polymerisation studies.

  10. Variable Temperature Nuclear Magnetic Resonance and Magnetic Resonance Imaging System as a Novel Technique for In Situ Monitoring of Food Phase Transition.

    PubMed

    Song, Yukun; Cheng, Shasha; Wang, Huihui; Zhu, Bei-Wei; Zhou, Dayong; Yang, Peiqiang; Tan, Mingqian

    2018-01-24

    A nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) system with a 45 mm variable temperature (VT) sample probe (VT-NMR-MRI) was developed as an innovative technique for in situ monitoring of food phase transition. The system was designed to allow for dual deployment in either a freezing (-37 °C) or high temperature (150 °C) environment. The major breakthrough of the developed VT-NMR-MRI system is that it is able to measure the water states simultaneously in situ during food processing. The performance of the VT-NMR-MRI system was evaluated by measuring the phase transition for salmon flesh and hen egg samples. The NMR relaxometry results demonstrated that the freezing point of salmon flesh was -8.08 °C, and the salmon flesh denaturation temperature was 42.16 °C. The protein denaturation of egg was 70.61 °C, and the protein denaturation occurred at 24.12 min. Meanwhile, the use of MRI in phase transition of food was also investigated to gain internal structural information. All these results showed that the VT-NMR-MRI system provided an effective means for in situ monitoring of phase transition in food processing.

  11. Iron overload in a teenager with xerocytosis: the importance of nuclear magnetic resonance imaging.

    PubMed

    Assis, Reijâne Alves de; Kassab, Carolina; Seguro, Fernanda Salles; Costa, Fernando Ferreira; Silveira, Paulo Augusto Achucarro; Wood, John; Hamerschlak, Nelson

    2013-12-01

    To report a case of iron overload secondary to xerocytosis, a rare disease in a teenager, diagnosed, by T2* magnetic resonance imaging. We report the case of a symptomatic patient with xerocytosis, a ferritin level of 350ng/mL and a significant cardiac iron overload. She was diagnosed by T2* magnetic resonance imaging and received chelation therapy Ektacytometric analysis confirmed the diagnosis of hereditary xerocytosis. Subsequent T2* magnetic resonance imaging demonstrated complete resolution of the iron overload in various organs, as a new echocardiography revealed a complete resolution of previous cardiac alterations. The patient remains in chelation therapy. Xerocytosis is a rare autosomal dominant genetic disorder characterized by dehydrated stomatocytosis. The patient may present with intense fatigue and iron overload. We suggest the regular use of T2* magnetic resonance imaging for the diagnosis and control of the response to iron chelation in xerocytosis, and we believe it can be used also in other hemolytic anemia requiring transfusions.

  12. Measurement of cross relaxation between two selected nuclei by synchronous nutation of magnetization in nuclear magnetic resonance

    NASA Astrophysics Data System (ADS)

    Burghardt, Irene; Konrat, Robert; Boulat, Benoit; Vincent, Sébastien J. F.; Bodenhausen, Geoffrey

    1993-01-01

    A novel technique is described that allows one to measure cross-relaxation rates (Overhauser effects) between two selected nuclei in high-resolution NMR. The two chosen sites are irradiated simultaneously with the sidebands of an amplitude-modulated radio-frequency field, so that their magnetization vectors are forced to undergo a simultaneous motion, which is referred to as ``synchronous nutation.'' From the time-dependence observed for different initial conditions, one may derive cross-relaxation rates, and hence determine internuclear distances. The scalar interactions between the selected spins and other spins belonging to the same coupling network are effectively decoupled. Furthermore, cross relaxation to other spins in the environment does not affect the transient response of the selected spins, which are therefore in effect isolated from their environment in terms of dipolar interactions. The method is particularly suitable to study cases where normal Overhauser effects are perturbed by spin-diffusion effects due to the presence of further spins. The technique is applied to the protein bovine pancreatic trypsin inhibitor.

  13. Prediction of beef color using time-domain nuclear magnetic resonance (TD-NMR) relaxometry data and multivariate analyses.

    PubMed

    Moreira, Luiz Felipe Pompeu Prado; Ferrari, Adriana Cristina; Moraes, Tiago Bueno; Reis, Ricardo Andrade; Colnago, Luiz Alberto; Pereira, Fabíola Manhas Verbi

    2016-05-19

    Time-domain nuclear magnetic resonance and chemometrics were used to predict color parameters, such as lightness (L*), redness (a*), and yellowness (b*) of beef (Longissimus dorsi muscle) samples. Analyzing the relaxation decays with multivariate models performed with partial least-squares regression, color quality parameters were predicted. The partial least-squares models showed low errors independent of the sample size, indicating the potentiality of the method. Minced procedure and weighing were not necessary to improve the predictive performance of the models. The reduction of transverse relaxation time (T 2 ) measured by Carr-Purcell-Meiboom-Gill pulse sequence in darker beef in comparison with lighter ones can be explained by the lower relaxivity Fe 2+ present in deoxymyoglobin and oxymyoglobin (red beef) to the higher relaxivity of Fe 3+ present in metmyoglobin (brown beef). These results point that time-domain nuclear magnetic resonance spectroscopy can become a useful tool for quality assessment of beef cattle on bulk of the sample and through-packages, because this technique is also widely applied to measure sensorial parameters, such as flavor, juiciness and tenderness, and physicochemical parameters, cooking loss, fat and moisture content, and instrumental tenderness using Warner Bratzler shear force. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  14. Restricted lithium ion dynamics in PEO-based block copolymer electrolytes measured by high-field nuclear magnetic resonance relaxation

    NASA Astrophysics Data System (ADS)

    Huynh, Tan Vu; Messinger, Robert J.; Sarou-Kanian, Vincent; Fayon, Franck; Bouchet, Renaud; Deschamps, Michaël

    2017-10-01

    The intrinsic ionic conductivity of polyethylene oxide (PEO)-based block copolymer electrolytes is often assumed to be identical to the conductivity of the PEO homopolymer. Here, we use high-field 7Li nuclear magnetic resonance (NMR) relaxation and pulsed-field-gradient (PFG) NMR diffusion measurements to probe lithium ion dynamics over nanosecond and millisecond time scales in PEO and polystyrene (PS)-b-PEO-b-PS electrolytes containing the lithium salt LiTFSI. Variable-temperature longitudinal (T1) and transverse (T2) 7Li NMR relaxation rates were acquired at three magnetic field strengths and quantitatively analyzed for the first time at such fields, enabling us to distinguish two characteristic time scales that describe fluctuations of the 7Li nuclear electric quadrupolar interaction. Fast lithium motions [up to O (ns)] are essentially identical between the two polymer electrolytes, including sub-nanosecond vibrations and local fluctuations of the coordination polyhedra between lithium and nearby oxygen atoms. However, lithium dynamics over longer time scales [O (10 ns) and greater] are slower in the block copolymer compared to the homopolymer, as manifested experimentally by their different transverse 7Li NMR relaxation rates. Restricted dynamics and altered thermodynamic behavior of PEO chains anchored near PS domains likely explain these results.

  15. Early prognostic markers for fatal fulminant hepatic failure cases with viral hepatitis: proton nuclear magnetic resonance spectroscopic studies of serum.

    PubMed

    Bala, Lakshmi; Mehrotra, Mayank; Mohindra, Samir; Saxena, Rajan; Khetrapal, Chunni Lal

    2013-02-01

    Fulminant hepatic failure is associated with liver metabolic derangements which could have fatal consequences. The aim of the present study is to identify serum markers for early prediction of the outcome. Proton nuclear magnetic resonance spectroscopic studies of serum of fulminant hepatic failure patients due to viral hepatitis with grade II/III of encephalopathy (twenty-four: ten prospective and fourteen retrospective) and twenty-five controls were undertaken. Of the twenty-four patients, fifteen survived with medical management alone while nine had fatal outcome. The results demonstrated significantly elevated indices of amino acids (alanine, lysine, glutamine, histidine, tyrosine, phenylalanine and 1,2-propanediol) in fatal cases compared to survivors and controls. Principal component analysis showed clear separation of fatal and surviving cases. Liver function parameters were significantly deranged in patients but they failed to provide early significant differences between surviving and fatal cases. Compared to model for end-stage liver disease scores, principal component analysis appear to be better as an early prognostic indicator. Biochemical mapping of pathways suggested interruptions in amino acid metabolism and urea cycle. Proton nuclear magnetic resonance studies of serum have the potential of rapidly identifying patients with irreversible fulminant hepatic failure requiring liver transplantation as life saving option. Copyright © 2012 Editrice Gastroenterologica Italiana S.r.l. Published by Elsevier Ltd. All rights reserved.

  16. Direct observation of electronic and nuclear ground state splitting in external magnetic field by inelastic neutron scattering on oxidized ferrocene and ferrocene containing polymers

    NASA Astrophysics Data System (ADS)

    Appel, Markus; Frick, Bernhard; Elbert, Johannes; Gallei, Markus; Stühn, Bernd

    2015-01-01

    The quantum mechanical splitting of states by interaction of a magnetic moment with an external magnetic field is well known, e.g., as Zeeman effect in optical transitions, and is also often seen in magnetic neutron scattering. We report excitations observed in inelastic neutron spectroscopy on the redox-responsive polymer poly(vinylferrocene). They are interpreted as splitting of the electronic ground state in the organometallic ferrocene units attached to the polymer chain where a magnetic moment is created by oxidation. In a second experiment using high resolution neutron backscattering spectroscopy we observe the hyperfine splitting, i.e., interaction of nuclear magnetic moments with external magnetic fields leading to sub-μeV excitations observable in incoherent neutron spin-flip scattering on hydrogen and vanadium nuclei.

  17. Calculation of binary magnetic properties and potential energy curve in xenon dimer: second virial coefficient of (129)Xe nuclear shielding.

    PubMed

    Hanni, Matti; Lantto, Perttu; Runeberg, Nino; Jokisaari, Jukka; Vaara, Juha

    2004-09-22

    Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Møller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

  18. Continuous-Wave Operation of a Frequency-Tunable 460-GHz Second-Harmonic Gyrotron for Enhanced Nuclear Magnetic Resonance

    PubMed Central

    Torrezan, Antonio C.; Han, Seong-Tae; Mastovsky, Ivan; Shapiro, Michael A.; Sirigiri, Jagadishwar R.; Temkin, Richard J.; Griffin, Robert G.; Barnes, Alexander B.

    2012-01-01

    The design, operation, and characterization of a continuous-wave (CW) tunable second-harmonic 460-GHz gyrotron are reported. The gyrotron is intended to be used as a submillimeter-wave source for 700-MHz nuclear magnetic resonance experiments with sensitivity enhanced by dynamic nuclear polarization. The gyrotron operates in the whispering-gallery mode TE11,2 and has generated 16 W of output power with a 13-kV 100-mA electron beam. The start oscillation current measured over a range of magnetic field values is in good agreement with theoretical start currents obtained from linear theory for successive high-order axial modes TE11,2,q. The minimum start current is 27 mA. Power and frequency tuning measurements as a function of the electron cyclotron frequency have also been carried out. A smooth frequency tuning range of 1 GHz was obtained for the operating second-harmonic mode either by magnetic field tuning or beam voltage tuning. Long-term CW operation was evaluated during an uninterrupted period of 48 h, where the gyrotron output power and frequency were kept stable to within ±0.7% and ±6 ppm, respectively, by a computerized control system. Proper operation of an internal quasi-optical mode converter implemented to transform the operating whispering-gallery mode to a Gaussian-like beam was also verified. Based on the images of the gyrotron output beam taken with a pyroelectric camera, the Gaussian-like mode content of the output beam was computed to be 92% with an ellipticity of 12%. PMID:23761938

  19. Continuous-Wave Operation of a Frequency-Tunable 460-GHz Second-Harmonic Gyrotron for Enhanced Nuclear Magnetic Resonance

    PubMed Central

    Torrezan, Antonio C.; Han, Seong-Tae; Mastovsky, Ivan; Shapiro, Michael A.; Sirigiri, Jagadishwar R.; Temkin, Richard J.; Barnes, Alexander B.; Griffin, Robert G.

    2011-01-01

    The design, operation, and characterization of a continuous-wave (CW) tunable second-harmonic 460-GHz gyrotron are reported. The gyrotron is intended to be used as a submillimeter-wave source for 700-MHz nuclear magnetic resonance experiments with sensitivity enhanced by dynamic nuclear polarization. The gyrotron operates in the whispering-gallery mode TE11,2 and has generated 16 W of output power with a 13-kV 100-mA electron beam. The start oscillation current measured over a range of magnetic field values is in good agreement with theoretical start currents obtained from linear theory for successive high-order axial modes TE11,2,q. The minimum start current is 27 mA. Power and frequency tuning measurements as a function of the electron cyclotron frequency have also been carried out. A smooth frequency tuning range of 1 GHz was obtained for the operating second-harmonic mode either by magnetic field tuning or beam voltage tuning. Long-term CW operation was evaluated during an uninterrupted period of 48 h, where the gyrotron output power and frequency were kept stable to within ±0.7% and ±6 ppm, respectively, by a computerized control system. Proper operation of an internal quasi-optical mode converter implemented to transform the operating whispering-gallery mode to a Gaussian-like beam was also verified. Based on the images of the gyrotron output beam taken with a pyroelectric camera, the Gaussian-like mode content of the output beam was computed to be 92% with an ellipticity of 12%. PMID:21243088

  20. High field nuclear magnetic resonance in transition metal substituted BaFe{sub 2}As{sub 2}

    SciTech Connect

    Garitezi, T. M., E-mail: thalesmg@ifi.unicamp.br; Lesseux, G. G.; Rosa, P. F. S.

    2014-05-07

    We report high field {sup 75}As nuclear magnetic resonance (NMR) measurements on Co and Cu substituted BaFe{sub 2}As{sub 2} single crystals displaying same structural/magnetic transition T{sub 0}≃128  K. From our anisotropy studies in the paramagnetic state, we strikingly found virtually identical quadrupolar splitting and consequently the quadrupole frequency ν{sub Q}≃2.57(1)  MHz for both compounds, despite the claim that each Cu delivers 2 extra 3d electrons in BaFe{sub 2}As{sub 2} compared to Co substitution. These results allow us to conclude that a subtle change in the crystallographic structure, particularly in the Fe–As tetrahedra, must be the most probable tuning parameter to determine T{submore » 0} in this class of superconductors rather than electronic doping. Furthermore, our NMR data around T{sub 0} suggest coexistence of tetragonal/paramagnetic and orthorhombic/antiferromagnetic phases between the structural and the spin density wave magnetic phase transitions, similarly to what was reported for K-doped BaFe{sub 2}As{sub 2} [Urbano et al., Phys. Rev. Lett. 105, 107001 (2010)].« less

  1. Nuclear magnetic moment of {sup 69}As from on-line {beta}-NMR on oriented nuclei

    SciTech Connect

    Golovko, V.V.; Kraev, I.S.; Phalet, T.

    2005-12-15

    A precise value for the magnetic moment of the {sup 69}As 5/2{sup -} ground state has been obtained from nuclear magnetic resonance on oriented nuclei (NMR/ON) using the NICOLE {sup 3}He-{sup 4}He dilution refrigerator setup at ISOLDE/CERN. The NMR/ON signal was observed by monitoring the anisotropy of the {sup 69}As {beta} particles. The center frequency {nu}[B{sub ext}=0.0994(10)T]=169.98(9) MHz corresponds to {mu}[{sup 69}As]=+1.6229(16){mu}{sub N}. This result differs considerably from the {pi}f{sub 5/2} single-particle value obtained with g factors for a free proton but is in reasonable agreement with the value obtained with effective g factors and with values from a coremore » polarization calculation and from calculations in the framework of the interacting boson-fermion model. Assuming a single exponential spin-lattice relaxation behavior a relaxation time T{sub 1}{sup '}=10(25) s was observed for {sup 69}AsFe{sub -bar} at a temperature of about 20 mK in a magnetic field B=0.1 T.« less

  2. Development and performance of a 129-GHz dynamic nuclear polarizer in an ultra-wide bore superconducting magnet.

    PubMed

    Lumata, Lloyd L; Martin, Richard; Jindal, Ashish K; Kovacs, Zoltan; Conradi, Mark S; Merritt, Matthew E

    2015-04-01

    We sought to build a dynamic nuclear polarization system for operation at 4.6 T (129 GHz) and evaluate its efficiency in terms of (13)C polarization levels using free radicals that span a range of ESR linewidths. A liquid helium cryostat was placed in a 4.6 T superconducting magnet with a 150-mm warm bore diameter. A 129-GHz microwave source was used to irradiate (13)C enriched samples. Temperatures close to 1 K were achieved using a vacuum pump with a 453-m(3)/h roots blower. A hyperpolarized (13)C nuclear magnetic resonance (NMR) signal was detected using a saddle coil and a Varian VNMRS console operating at 49.208 MHz. Samples doped with free radicals BDPA (1,3-bisdiphenylene-2-phenylallyl), trityl OX063 (tris{8-carboxyl-2,2,6,6-benzo(1,2-d:4,5-d)-bis(1,3)dithiole-4-yl}methyl sodium salt), galvinoxyl ((2,6-di-tert-butyl-α-(3,5-di-tert-butyl-4-oxo-2,5-cyclohexadien-1-ylidene)-p-tolyloxy), 2,2-diphenylpicrylhydrazyl (DPPH) and 4-oxo-TEMPO (4-Oxo-2,2,6,6-tetramethyl-1-piperidinyloxy) were assayed. Microwave dynamic nuclear polarization (DNP) spectra and solid-state (13)C polarization levels for these samples were determined. (13)C polarization levels close to 50 % were achieved for [1-(13)C]pyruvic acid at 1.15 K using the narrow electron spin resonance (ESR) linewidth free radicals trityl OX063 and BDPA, while 10-20 % (13)C polarizations were achieved using galvinoxyl, DPPH and 4-oxo-TEMPO. At this field strength free radicals with smaller ESR linewidths are still superior for DNP of (13)C as opposed to those with linewidths that exceed that of the (1)H Larmor frequency.

  3. Development and performance of a 129-GHz dynamic nuclear polarizer in an ultra-wide bore superconducting magnet

    PubMed Central

    Lumata, Lloyd L.; Martin, Richard; Jindal, Ashish K.; Kovacs, Zoltan; Conradi, Mark S.

    2014-01-01

    Objective We sought to build a dynamic nuclear polarization system for operation at 4.6 T (129 GHz) and evaluate its efficiency in terms of 13C polarization levels using free radicals that span a range of ESR linewidths. Materials and methods A liquid helium cryostat was placed in a 4.6 T superconducting magnet with a 150-mm warm bore diameter. A 129-GHz microwave source was used to irradiate 13C enriched samples. Temperatures close to 1 K were achieved using a vacuum pump with a 453-m3/h roots blower. A hyperpolarized 13C nuclear magnetic resonance (NMR) signal was detected using a saddle coil and a Varian VNMRS console operating at 49.208 MHz. Samples doped with free radicals BDPA (1,3-bisdipheny-lene-2-phenylallyl), trityl OX063 (tris{8-carboxyl-2,2,6,6-benzo(1,2-d:4,5-d)-bis(1,3)dithiole-4-yl}methyl sodium salt), galvinoxyl ((2,6-di-tert-butyl-α-(3,5-di-tert-butyl-4-oxo-2,5-cyclohexadien-1-ylidene)-p-tolyloxy), 2,2-diphenylpicrylhydrazyl (DPPH) and 4-oxo-TEMPO (4-Oxo-2,2,6,6-tetramethyl-1-piperidinyloxy) were assayed. Microwave dynamic nuclear polarization (DNP) spectra and solid-state 13C polarization levels for these samples were determined. Results 13C polarization levels close to 50 % were achieved for [1-13C]pyruvic acid at 1.15 K using the narrow electron spin resonance (ESR) linewidth free radicals trityl OX063 and BDPA, while 10–20 % 13C polarizations were achieved using galvinoxyl, DPPH and 4-oxo-TEMPO. Conclusion At this field strength free radicals with smaller ESR linewidths are still superior for DNP of 13C as opposed to those with linewidths that exceed that of the 1H Larmor frequency. PMID:25120071

  4. Understanding fuel magnetization and mix using secondary nuclear reactions in magneto-inertial fusion.

    PubMed

    Schmit, P F; Knapp, P F; Hansen, S B; Gomez, M R; Hahn, K D; Sinars, D B; Peterson, K J; Slutz, S A; Sefkow, A B; Awe, T J; Harding, E; Jennings, C A; Chandler, G A; Cooper, G W; Cuneo, M E; Geissel, M; Harvey-Thompson, A J; Herrmann, M C; Hess, M H; Johns, O; Lamppa, D C; Martin, M R; McBride, R D; Porter, J L; Robertson, G K; Rochau, G A; Rovang, D C; Ruiz, C L; Savage, M E; Smith, I C; Stygar, W A; Vesey, R A

    2014-10-10

    Magnetizing the fuel in inertial confinement fusion relaxes ignition requirements by reducing thermal conductivity and changing the physics of burn product confinement. Diagnosing the level of fuel magnetization during burn is critical to understanding target performance in magneto-inertial fusion (MIF) implosions. In pure deuterium fusion plasma, 1.01 MeV tritons are emitted during deuterium-deuterium fusion and can undergo secondary deuterium-tritium reactions before exiting the fuel. Increasing the fuel magnetization elongates the path lengths through the fuel of some of the tritons, enhancing their probability of reaction. Based on this feature, a method to diagnose fuel magnetization using the ratio of overall deuterium-tritium to deuterium-deuterium neutron yields is developed. Analysis of anisotropies in the secondary neutron energy spectra further constrain the measurement. Secondary reactions also are shown to provide an upper bound for the volumetric fuel-pusher mix in MIF. The analysis is applied to recent MIF experiments [M. R. Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)] on the Z Pulsed Power Facility, indicating that significant magnetic confinement of charged burn products was achieved and suggesting a relatively low-mix environment. Both of these are essential features of future ignition-scale MIF designs.

  5. Qualitative analysis of the stability of the oxazine ring of various benzoxazine and pyridooxazine derivatives with proton nuclear magnetic resonance spectroscopy.

    PubMed

    Moloney, G P; Craik, D J; Iskander, M N

    1992-07-01

    A series of 3,4-dihydro-1,3-benzoxazine and 3,4-dihydro-1,3-pyridooxazine derivatives was synthesized, and the hydrolysis of the derivatives was studied with proton nuclear magnetic resonance spectroscopy. The oxazine derivatives underwent various degrees of hydrolysis when H2O was added to dimethyl sulfoxide solutions of the compounds. The rates and extents of decomposition of the oxazine ring systems depended on the electronic effects of substituents within the molecules. Examination of the proton nuclear magnetic resonance spectra that were generated during decomposition of the oxazines and trends in stability of the oxazine derivatives suggest the formation of an intermediate in the hydrolysis mechanism.

  6. Magnetic anisotropy in nickel complexes as determined by combined magnetic susceptibility/magnetization/theoretical studies

    NASA Astrophysics Data System (ADS)

    Mašlejová, Anna; Boča, Roman; Dlháň, L.'ubor; Herchel, Radovan

    2004-05-01

    The zero-field splitting in nickel(II) complexes was modeled by considering all relevant operators (electron repulsion, crystal-field, spin-orbit coupling, orbital-Zeeman, and spin-Zeeman) in the complete basis set spanned by d n-atomic terms. D-values between weak and strong crystal field limits were evaluated from the crystal-field multiplets as well as using the spin Hamiltonian formalism. Importance of the anisotropic orbital reduction factors is discussed and exemplified by D/hc=-22 cm-1 as subtracted from magnetic data for [Ni(imidazole) 4(acetate) 2] complex.

  7. Magnetic field effect on charmonium formation in high energy nuclear collisions

    DOE PAGES

    Guo, Xingyu; Shi, Shuzhe; Xu, Nu; ...

    2015-10-23

    It is important to understand the strong external magnetic field generated at the very beginning of heavy ion collisions. We study the effect of the magnetic field on the anisotropic charmonium formation in Pb + Pb collisions at the LHC energy. The time dependent Schrödinger equation is employed to describe the motion ofmore » $$c\\bar{c}$$ pairs. We compare our model prediction of the non-collective anisotropic parameter v 2 of J/ψ with CMS data at high transverse momentum.« less

  8. Chiral magnetic and vortical effects in high-energy nuclear collisions—A status report

    DOE PAGES

    Kharzeev, D. E.; Liao, J.; Voloshin, S. A.; ...

    2016-05-01

    Here, the interplay of quantum anomalies with magnetic field and vorticity results in a variety of novel non-dissipative transport phenomena in systems with chiral fermions, including the quark–gluon plasma. Among them is the Chiral Magnetic Effect (CME)—the generation of electric current along an external magnetic field induced by chirality imbalance. Because the chirality imbalance is related to the global topology of gauge fields, the CME current is topologically protected and hence non-dissipative even in the presence of strong interactions. As a result, the CME and related quantum phenomena affect the hydrodynamical and transport behavior of strongly coupled quark–gluon plasma, andmore » can be studied in relativistic heavy ion collisions where strong magnetic fields are created by the colliding ions. Evidence for the CME and related phenomena has been reported by the STAR Collaboration at Relativistic Heavy Ion Collider at BNL, and by the ALICE Collaboration at the Large Hadron Collider at CERN. The goal of the present review is to provide an elementary introduction into the physics of anomalous chiral effects, to describe the current status of experimental studies in heavy ion physics, and to outline the future work, both in experiment and theory, needed to eliminate the existing uncertainties in the interpretation of the data.« less

  9. Observation of force-detected nuclear magnetic resonance in a homogeneous field

    PubMed Central

    Madsen, L. A.; Leskowitz, G. M.; Weitekamp, D. P.

    2004-01-01

    We report the experimental realization of BOOMERANG (better observation of magnetization, enhanced resolution, and no gradient), a sensitive and general method of magnetic resonance. The prototype millimeter-scale NMR spectrometer shows signal and noise levels in agreement with the design principles. We present 1H and 19F NMR in both solid and liquid samples, including time-domain Fourier transform NMR spectroscopy, multiple-pulse echoes, and heteronuclear J spectroscopy. By measuring a 1H-19F J coupling, this last experiment accomplishes chemically specific spectroscopy with force-detected NMR. In BOOMERANG, an assembly of permanent magnets provides a homogeneous field throughout the sample, while a harmonically suspended part of the assembly, a detector, is mechanically driven by spin-dependent forces. By placing the sample in a homogeneous field, signal dephasing by diffusion in a field gradient is made negligible, enabling application to liquids, in contrast to other force-detection methods. The design appears readily scalable to μm-scale samples where it should have sensitivity advantages over inductive detection with microcoils and where it holds great promise for application of magnetic resonance in biology, chemistry, physics, and surface science. We briefly discuss extensions of the BOOMERANG method to the μm and nm scales. PMID:15326302

  10. Semiclassical description of hyperfine interaction in calculating chemically induced dynamic nuclear polarization in weak magnetic fields

    SciTech Connect

    Purtov, P.A.; Salikhov, K.M.

    1987-09-01

    Semiclassical HFI description is applicable to calculating the integral CIDNP effect in weak fields. The HFI has been calculated for radicals with sufficiently numerous magnetically equivalent nuclei (n greater than or equal to 5) in satisfactory agreement with CIDNP calculations based on quantum-mechanical description of radical-pair spin dynamics.

  11. Third-generation site characterization: Cryogenic core collection, nuclear magnetic resonance, and electrical resistivity

    NASA Astrophysics Data System (ADS)

    Kiaalhosseini, Saeed

    In modern contaminant hydrology, management of contaminated sites requires a holistic characterization of subsurface conditions. Delineation of contaminant distribution in all phases (i.e., aqueous, non-aqueous liquid, sorbed, and gas), as well as associated biogeochemical processes in a complex heterogeneous subsurface, is central to selecting effective remedies. Arguably, a factor contributing to the lack of success of managing contaminated sites effectively has been the limitations of site characterization methods that rely on monitoring wells and grab sediment samples. The overarching objective of this research is to advance a set of third-generation (3G) site characterization methods to overcome shortcomings of current site characterization techniques. 3G methods include 1) cryogenic core collection (C3) from unconsolidated geological subsurface to improve recovery of sediments and preserving key attributes, 2) high-throughput analysis (HTA) of frozen core in the laboratory to provide high-resolution, depth discrete data of subsurface conditions and processes, 3) resolution of non-aqueous phase liquid (NAPL) distribution within the porous media using a nuclear magnetic resonance (NMR) method, and 4) application of a complex resistivity method to track NAPL depletion in shallow geological formation over time. A series of controlled experiments were conducted to develop the C 3 tools and methods. The critical aspects of C3 are downhole circulation of liquid nitrogen via a cooling system, the strategic use of thermal insulation to focus cooling into the core, and the use of back pressure to optimize cooling. The C3 methods were applied at two contaminated sites: 1) F.E. Warren (FEW) Air Force Base near Cheyenne, WY and 2) a former refinery in the western U.S. The results indicated that the rate of core collection using the C3 methods is on the order of 30 foot/day. The C3 methods also improve core recovery and limits potential biases associated with flowing sands

  12. Manipulation of a Nuclear Spin by a Magnetic Domain Wall in a Quantum Hall Ferromagnet.

    PubMed

    Korkusinski, M; Hawrylak, P; Liu, H W; Hirayama, Y

    2017-03-06

    The manipulation of a nuclear spin by an electron spin requires the energy to flip the electron spin to be vanishingly small. This can be realized in a many electron system with degenerate ground states of opposite spin polarization in different Landau levels. We present here a microscopic theory of a domain wall between spin unpolarized and spin polarized quantum Hall ferromagnet states at filling factor two with the Zeeman energy comparable to the cyclotron energy. We determine the energies and many-body wave functions of the electronic quantum Hall droplet with up to N = 80 electrons as a function of the total spin, angular momentum, cyclotron and Zeeman energies from the spin singlet ν = 2 phase, through an intermediate polarization state exhibiting a domain wall to the fully spin-polarized phase involving the lowest and the second Landau levels. We demonstrate that the energy needed to flip one electron spin in a domain wall becomes comparable to the energy needed to flip the nuclear spin. The orthogonality of orbital electronic states is overcome by the many-electron character of the domain - the movement of the domain wall relative to the position of the nuclear spin enables the manipulation of the nuclear spin by electrical means.

  13. Manipulation of a Nuclear Spin by a Magnetic Domain Wall in a Quantum Hall Ferromagnet

    PubMed Central

    Korkusinski, M.; Hawrylak, P.; Liu, H. W.; Hirayama, Y.

    2017-01-01

    The manipulation of a nuclear spin by an electron spin requires the energy to flip the electron spin to be vanishingly small. This can be realized in a many electron system with degenerate ground states of opposite spin polarization in different Landau levels. We present here a microscopic theory of a domain wall between spin unpolarized and spin polarized quantum Hall ferromagnet states at filling factor two with the Zeeman energy comparable to the cyclotron energy. We determine the energies and many-body wave functions of the electronic quantum Hall droplet with up to N = 80 electrons as a function of the total spin, angular momentum, cyclotron and Zeeman energies from the spin singlet ν = 2 phase, through an intermediate polarization state exhibiting a domain wall to the fully spin-polarized phase involving the lowest and the second Landau levels. We demonstrate that the energy needed to flip one electron spin in a domain wall becomes comparable to the energy needed to flip the nuclear spin. The orthogonality of orbital electronic states is overcome by the many-electron character of the domain - the movement of the domain wall relative to the position of the nuclear spin enables the manipulation of the nuclear spin by electrical means. PMID:28262758

  14. The Effect of Electronic Paramagnetism on Nuclear Magnetic Resonance Frequencies in Metals

    DOE R&D Accomplishments Database

    Townes, C. H.; Herring, C.; Knight, W. D.

    1950-09-22

    Observations on the shifts of nuclear resonances in metals ( Li{sup 7}, Na{sup 23}, Cu {sup 63}, Be{sup 9}, Pb{sup 207}, Al{sup 27}, and Ca{sup 69} ) due to free electron paramagnetism; comparison with theoretical values.

  15. Nuclear magnetic resonance studies of DNP-ready trehalose obtained by solid state mechanochemical amorphization.

    PubMed

    Filibian, M; Elisei, E; Colombo Serra, S; Rosso, A; Tedoldi, F; Cesàro, A; Carretta, P

    2016-06-22

    (1)H nuclear spin-lattice relaxation and Dynamic Nuclear Polarization (DNP) have been studied in amorphous samples of trehalose sugar doped with TEMPO radicals by means of mechanical milling, in the 1.6-4.2 K temperature range. The radical concentration was varied between 0.34 and 0.81%. The highest polarization of 15% at 1.6 K, observed in the sample with concentration 0.50%, is of the same order of magnitude of that reported in standard frozen solutions with TEMPO. The temperature and concentration dependence of the spin-lattice relaxation rate 1/T1, dominated by the coupling with the electron spins, were found to follow power laws with an exponent close to 3 in all samples. The observed proportionality between 1/T1 and the polarization rate 1/Tpol, with a coefficient related to the electron polarization, is consistent with the presence of Thermal Mixing (TM) and a good contact between the nuclear and the electron spins. At high electron concentration additional relaxation channels causing a decrease in the nuclear polarization must be considered. These results provide further support for a more extensive use of amorphous DNP-ready samples, obtained by means of comilling, in dissolution DNP experiments and possibly for in vivo metabolic imaging.

  16. Nuclear magnetic resonance studies of DNP-ready trehalose obtained by solid state mechanochemical amorphization

    NASA Astrophysics Data System (ADS)

    Filibian, M.; Elisei, E.; Colombo Serra, S.; Rosso, A.; Tedoldi, F.; Cesàro, A.; Carretta, P.

    $^1$H nuclear spin-lattice relaxation and Dynamic Nuclear Polarization (DNP) have been studied in amorphous samples of trehalose sugar doped with TEMPO radicals by means of mechanical milling, in the 1.6 K $\\div$ 4.2 K temperature range. The radical concentration was varied between 0.34 and 0.81 $\\%$. The highest polarization of 15 \\% at 1.6 K, observed in the sample with concentration $0.50 \\%$, is of the same order of magnitude of that reported in standard frozen solutions with TEMPO. The temperature and concentration dependence of the spin-lattice relaxation rate $1/T_{\\text{1}}$, dominated by the coupling with the electron spins, were found to follow power laws with an exponent close to $3$ in all samples. The observed proportionality between $1/T_{\\text{1}}$ and the polarization rate $1/T_{\\text{pol}}$, with a coefficient related to the electron polarization, is consistent with the presence of Thermal Mixing (TM) and a good contact between the nuclear and the electron spins. At high electron concentration additional relaxation channels causing a decrease in the nuclear polarization must be considered. These results provide further support for a more extensive use of amorphous DNP-ready samples, obtained by means of comilling, in dissolution DNP experiments and possibly for $\\textit{in vivo}$ metabolic imaging.

  17. Nuclear magnetic resonance for measurement of body composition in infants and children

    USDA-ARS?s Scientific Manuscript database

    Measurement of body composition in infants and children is currently challenging. Air Displacement Plethysmography (ADP) has not been validated between ages 6 mo and 6 y and the requirement for stillness of the Dual-energy X-ray Absorptiometry (DXA) technique limits its use. Quantitative Nuclear Ma...

  18. Investigation of hydrogenation of toluene to methylcyclohexane in a trickle bed reactor by low-field nuclear magnetic resonance spectroscopy.

    PubMed

    Guthausen, Gisela; von Garnier, Agnes; Reimert, Rainer

    2009-10-01

    Low-field nuclear magnetic resonance (NMR) spectroscopy is applied to study the hydrogenation of toluene in a lab-scale reactor. A conventional benchtop NMR system was modified to achieve chemical shift resolution. After an off-line validity check of the approach, the reaction product is analyzed on-line during the process, applying chemometric data processing. The conversion of toluene to methylcyclohexane is compared with off-line gas chromatographic analysis. Both classic analytical and chemometric data processing was applied. As the results, which are obtained within a few tens of seconds, are equivalent within the experimental accuracy of both methods, low-field NMR spectroscopy was shown to provide an analytical tool for reaction characterization and immediate feedback.

  19. Application of pulsed-gradient Fourier transform nuclear magnetic resonance to the study of self-diffusion of phospholipid vesicles.

    PubMed

    McDonald, G G; Vanderkooi, J M

    1975-05-20

    A pulsed-gradient Fourier transform nuclear magnetic resonance (NMR) technique was appplied to the study of diffusion of phospholipid vesicles. The diffusion coefficient of dimyristoyllecithin vesicles (DML) in a D2O-phospahte buffer at 37 degrees is D = 1.9 TIMES 10(-6) cm2/sec. In a solution made viscous by DNA addition, the diffusion coefficient of DML vesicles was 3.5 times 10(-7) cm2/sec. These values compare favorably with the diffusion rate for liposomes as determined by ultracentrifugation and by Stokes law calculation. The data suggest that DML diffusion is controlled primarily by whole liposome migration as opposed to movement of individual molecules within the liposome, liposome rotation, or fast exchange between lecithin molecules in solution and in vesicles.

  20. A carbon-13 and proton nuclear magnetic resonance study of some experimental referee broadened-specification /ERBS/ turbine fuels

    NASA Technical Reports Server (NTRS)

    Dalling, D. K.; Pugmire, R. J.

    1982-01-01

    Preliminary results of a nuclear magnetic resonance (NMR) spectroscopy study of alternative jet fuels are presented. A referee broadened-specification (ERBS) aviation turbine fuel, a mixture of 65 percent traditional kerosene with 35 percent hydrotreated catalytic gas oil (HCGO) containing 12.8 percent hydrogen, and fuels of lower hydrogen content created by blending the latter with a mixture of HCGO and xylene bottoms were studied. The various samples were examined by carbon-13 and proton NMR at high field strength, and the resulting spectra are shown. In the proton spectrum of the 12.8 percent hydrogen fuel, no prominent single species is seen while for the blending stock, many individual lines are apparent. The ERBS fuels were fractionated by high-performance liquid chromatography and the resulting fractions analyzed by NMR. The species found are identified.

  1. In situ nuclear magnetic resonance response of permafrost and active layer soil in boreal and tundra ecosystems

    USGS Publications Warehouse

    Kass, Mason A.; Irons, Trevor P; Minsley, Burke J.; Pastick, Neal J.; Brown, Dana R N; Wylie, Bruce K.

    2017-01-01

    Characterization of permafrost, particularly warm and near-surface permafrost which can contain significant liquid water, is critical to understanding complex interrelationships with climate change, ecosystems, and disturbances such as wildfires. Understanding the vulnerability and resilience of permafrost requires an interdisciplinary approach, relying on (for example) geophysical investigations, ecological characterization, direct observations, remote sensing, and more. As part of a multi-year investigation into the impacts of wildfires to permafrost, we have collected in situ measurements of the nuclear magnetic resonance (NMR) response of active layer and permafrost in a variety of soil conditions, types, and saturations. In this paper, we summarize the NMR data and present quantitative relationships between active layer and permafrost liquid water content and pore sizes. Through statistical analyses and synthetic freezing simulations, we also demonstrate that borehole NMR can image the nucleation of ice within soil pore spaces.

  2. Nuclear magnetic resonance microscopy of the development of the parasitoid wasp Venturia canescens within its host moth Plodia interpunctella.

    PubMed

    Chudek, J A; Crook, A M; Hubbard, S F; Hunter, G

    1996-01-01

    Nuclear magnetic resonance microscopy was used to image the parasitoid wasp Venturia canescens (Hymenoptera: Ichneumonidae) within larval and pupal instars of its host, the Indian meal moth, Plodia interpunctella (Lepidoptera: Pyralidae). The images were obtained using gradient-echo and chemical shift selective pulse sequences and clearly showed the location and shapes of the parasitoid as it developed from the L1 larva to a pupal stage within the host. The digestive, nervous, and tracheal systems of the host were identified and changes were observed as the host underwent metamorphosis. Destruction of the host tissues by the parasitoid was visible. It was found that the parasitoid first ate the fat body and digestive system of the host, allowing the host to continue to grow, and only progressed to the vital organs when its own development had neared pupation.

  3. Diffusion of water in the endosperm tissue of wheat grains as studied by pulsed field gradient nuclear magnetic resonance.

    PubMed

    Callaghan, P T; Jolley, K W; Lelievre, J

    1979-10-01

    Pulsed field gradient nuclear magnetic resonance has been used to measure water self-diffusion coefficients in the endosperm tissue of wheat grains as a function of the tissue water content. A model that confines the water molecules to a randomly oriented array of capillaries with both transverse dimension less than 100 nm has been used to fit the data and give a unique diffusion coefficient at each water content. The diffusion rates vary from 1.8 x 10(-10) m2s-1 at the lowest to 1.2 x 10(-9) m2s-1 at the highest moisture content. This variation can be explained in terms of an increase in water film thickness from approximately 0.5 to approximately 2.5 nm over the moisture range investigated (200-360 mg g-1).

  4. The role of competitive binding to human serum albumin on efavirenz-warfarin interaction: a nuclear magnetic resonance study.

    PubMed

    Wanke, Riccardo; Harjivan, Shrika G; Pereira, Sofia A; Marques, M Matilde; Antunes, Alexandra M M

    2013-11-01

    The potential for co-prescription of the anti-human immunodeficiency virus (anti-HIV) drug efavirenz (EFV) and the oral anticoagulant warfarin (WAR) is currently high as EFV is a drug of choice for HIV type 1 infection and because cardiovascular disease is increasing among HIV-infected individuals. However, clinical reports of EFV-WAR interaction, leading to WAR overdosing, call for elucidation of the mechanisms involved in this drug-drug interaction. Here we present the first report demonstrating competition of the two drugs for the same binding site of human serum albumin. Using ligand-based nuclear magnetic resonance experiments, this study proves that EFV has an effect on the concentration of free WAR. This previously unidentified EFV-WAR interaction represents a potential risk factor that should be taken into account when considering treatment options. Copyright © 2013 Elsevier B.V. and the International Society of Chemotherapy. All rights reserved.

  5. Unravelling the molecular structure and packing of a planar molecule by combining nuclear magnetic resonance and scanning tunneling microscopy.

    PubMed

    Sáfar, Gustavo A M; Malachias, Angelo; Magalhães-Paniago, Rogério; Martins, Dayse C S; Idemori, Ynara M

    2013-12-21

    The determination of the molecular structure of a porphyrin is achieved by using nuclear magnetic resonance (NMR) and scanning tunneling microscopy (STM) techniques. Since macroscopic crystals cannot be obtained in this system, this combination of techniques is crucial to solve the molecular structure without the need for X-ray crystallography. For this purpose, previous knowledge of the flatness of the reagent molecules (a porphyrin and its functionalizing group, a naphthalimide) and the resulting molecular structure obtained by a force-field simulation are used. The exponents of the I-V curves obtained by scanning tunneling spectroscopy (STS) allow us to check whether the thickness of the film of molecules is greater than a monolayer, even when there is no direct access to the exposed surface of the metal substrate. Photoluminescence (PL), optical absorption, infrared (IR) reflectance and solubility tests are used to confirm the results obtained here with this NMR/STM/STS combination.

  6. 1H-Nuclear Magnetic Resonance-Based Plasma Metabolic Profiling of Dairy Cows with Fatty Liver

    PubMed Central

    Xu, Chuang; Sun, Ling-wei; Xia, Cheng; Zhang, Hong-you; Zheng, Jia-san; Wang, Jun-song

    2016-01-01

    Fatty liver is a common metabolic disorder of dairy cows during the transition period. Historically, the diagnosis of fatty liver has involved liver biopsy, biochemical or histological examination of liver specimens, and ultrasonographic imaging of the liver. However, more convenient and noninvasive methods would be beneficial for the diagnosis of fatty liver in dairy cows. The plasma metabolic profiles of dairy cows with fatty liver and normal (control) cows were investigated to identify new biomarkers using 1H nuclear magnetic resonance. Compared with the control group, the primary differences in the fatty liver group included increases in β-hydroxybutyric acid, acetone, glycine, valine, trimethylamine-N-oxide, citrulline, and isobutyrate, and decreases in alanine, asparagine, glucose, γ-aminobutyric acid glycerol, and creatinine. This analysis revealed a global profile of endogenous metabolites, which may present potential biomarkers for the diagnosis of fatty liver in dairy cows. PMID:26732447

  7. 13C Nuclear magnetic resonance studies of kerogen from Cretaceous black shales thermally altered by basaltic intrusions and laboratory simulations

    USGS Publications Warehouse

    Dennis, L.W.; Maciel, G.E.; Hatcher, P.G.; Simoneit, B.R.T.

    1982-01-01

    Cretaceous black shales from DSDP Leg 41, Site 368 in the Eastern Atlantic Ocean were thermally altered during the Miocene by an intrusive basalt. The sediments overlying and underlying the intrusive body were subjected to high temperatures (up to ~ 500??C) and, as a result, their kerogen was significantly altered. The extent of this alteration has been determined by examination by means of 13C nuclear magnetic resonance, using cross polarization/magic-angle spinning (CP/MAS). Results indicate that the kerogen becomes progressively more aromatic in the vicinity of the intrusive body. Laboratory heating experiments, simulating the thermal effects of the basaltic intrusion, produced similar results on unaltered shale from the drill core. The 13C CP/MAS results appear to provide a good measure of thermal alteration. ?? 1982.

  8. In situ nuclear magnetic resonance response of permafrost and active layer soil in boreal and tundra ecosystems

    NASA Astrophysics Data System (ADS)

    Kass, M. Andy; Irons, Trevor P.; Minsley, Burke J.; Pastick, Neal J.; Brown, Dana R. N.; Wylie, Bruce K.

    2017-12-01

    Characterization of permafrost, particularly warm and near-surface permafrost which can contain significant liquid water, is critical to understanding complex interrelationships with climate change, ecosystems, and disturbances such as wildfires. Understanding the vulnerability and resilience of permafrost requires an interdisciplinary approach, relying on (for example) geophysical investigations, ecological characterization, direct observations, remote sensing, and more. As part of a multiyear investigation into the impacts of wildfires on permafrost, we have collected in situ measurements of the nuclear magnetic resonance (NMR) response of the active layer and permafrost in a variety of soil conditions, types, and saturations. In this paper, we summarize the NMR data and present quantitative relationships between active layer and permafrost liquid water content and pore sizes and show the efficacy of borehole NMR (bNMR) to permafrost studies. Through statistical analyses and synthetic freezing simulations, we also demonstrate that borehole NMR is sensitive to the nucleation of ice within soil pore spaces.

  9. Nuclear Magnetic Resonance-Based Metabolic Comparative Analysis of Two Apple Varieties with Different Resistances to Apple Scab Attacks.

    PubMed

    Sciubba, Fabio; Di Cocco, Maria Enrica; Gianferri, Raffaella; Capuani, Giorgio; De Salvador, Flavio Roberto; Fontanari, Marco; Gorietti, Daniela; Delfini, Maurizio

    2015-09-23

    Apple scab, caused by the fungus Venturia inaequalis, is the most serious disease of the apple worldwide. Two cultivars (Malus domestica), having different degrees of resistance against fungi attacks, were analyzed by (1)H and (13)C nuclear magnetic resonance (NMR) spectroscopy. Aqueous and organic extracts of both apple flesh and skin were studied, and over 30 metabolites, classified as organic acids, amino acids, carbohydrates, phenolic compounds, lipids, sterols, and other metabolites, were quantified by means of one-dimensional (1D) and two-dimensional (2D) NMR experiments. The metabolic profiles of the two apple cultivars were compared, and the differences were correlated with the different degrees of resistance to apple scab by means of univariate analysis. Levels of metabolites with known antifungal activity were observed not only to be higher in the Almagold cultivar but also to show different correlation patterns in comparison to Golden Delicious, implying a difference in the metabolic network involved in their biosynthesis.

  10. Validated ¹H and 13C Nuclear Magnetic Resonance Methods for the Quantitative Determination of Glycerol in Drug Injections.

    PubMed

    Lu, Jiaxi; Wang, Pengli; Wang, Qiuying; Wang, Yanan; Jiang, Miaomiao

    2018-05-15

    In the current study, we employed high-resolution proton and carbon nuclear magnetic resonance spectroscopy (¹H and 13 C NMR) for quantitative analysis of glycerol in drug injections without any complex pre-treatment or derivatization on samples. The established methods were validated with good specificity, linearity, accuracy, precision, stability, and repeatability. Our results revealed that the contents of glycerol were convenient to calculate directly via the integration ratios of peak areas with an internal standard in ¹H NMR spectra, while the integration of peak heights were proper for 13 C NMR in combination with an external calibration of glycerol. The developed methods were both successfully applied in drug injections. Quantitative NMR methods showed an extensive prospect for glycerol determination in various liquid samples.

  11. Determining the number of chemical species in nuclear magnetic resonance data matrix by taking advantage of collinearity and noise.

    PubMed

    Wang, Wanping; Shao, Limin; Yuan, Bin; Zhang, Xu; Liu, Maili

    2018-08-31

    The number of chemical species is crucial in analyzing pulsed field gradient nuclear magnetic resonance spectral data. Any method to determine the number must handle the obstacles of collinearity and noise. Collinearity in pulsed field gradient NMR data poses a serious challenge to and fails many existing methods. A novel method is proposed by taking advantage of the two obstacles instead of eliminating them. In the proposed method, the determination is based on discriminating decay-profile-dominant eigenvectors from noise-dominant ones, and the discrimination is implemented with a novel low- and high-frequency energy ratio (LHFER). Its performance is validated with both simulated and experimental data. The method is mathematically rigorous, computationally efficient, and readily automated. It also has the potential to be applied to other types of data in which collinearity is fairly severe. Copyright © 2018 Elsevier B.V. All rights reserved.

  12. Two-dimensional nuclear magnetic resonance structure determination module for introductory biochemistry: synthesis and structural characterization of lyso-glycerophospholipids.

    PubMed

    Garrett, Teresa A; Rose, Rebecca L; Bell, Sidney M

    2013-01-01

    In this laboratory module, introductory biochemistry students are exposed to two-dimensional (1) H-nuclear magnetic resonance of glycerophospholipids (GPLs). Working in groups of three, students enzymatically synthesized and purified a variety of 2-acyl lyso GPLs. The structure of the 2-acyl lyso GPL was verified using (1) H-correlation spectroscopy. Students scored significantly higher on an assessment of NMR knowledge after having participated in this lab module and in comparison to a similar cohort who did not participate. Inaddition, student confidence in their NMR knowledge and abilities increased 62% following the module and correlated with their ability to apply their NMR knowledge. Based on these results, the laboratory module was very effective at providing students with a more extensive understanding of the underlying concepts of NMR as a tool for structural determination. Copyright © 2013 International Union of Biochemistry and Molecular Biology, Inc.

  13. Rotating-frame nuclear magnetic resonance study of the distinct dynamics of hydrogen donors in ZnO

    NASA Astrophysics Data System (ADS)

    Kue Park, Jun; Won Lee, Kyu; Eui Lee, Cheol

    2013-07-01

    The rotating-frame spin-lattice relaxation of two types of the hydrogen donors was well distinguished in the 1H nuclear magnetic resonance measurements in a sol-gel prepared ZnO system, providing a unique opportunity to study the distinct proton dynamics. Our study indicates interconversion of the interstitial H (Hi). The population of the mobile Hi showed decrease above ˜370 K, apparently being trapping into the oxygen vacancies resulting in the more stable oxygen-substitutional H (HO). The activation barrier for migration of Hi and the binding energy of HO were found to be 0.27 eV and 0.51 eV, respectively.

  14. Proton nuclear magnetic resonance studies on the variant-3 neurotoxin from Centruroides sculpturatus Ewing: Sequential assignment of resonances

    SciTech Connect

    Nettesheim, D.G.; Klevit, R.E.; Drobny, G.

    1989-02-21

    The authors report the sequential assignment of resonances to specific residues in the proton nuclear magnetic resonance spectrum of the variant-3 neurotoxin from the scorpion Centruroides sculpturatus Ewing (range southwestern U.S.A.). A combination of two-dimensional NMR experiments such as 2D-COSY, 2D-NOESY, and single- and double-RELAY coherence transfer spectroscopy has been employed on samples of the protein dissolved in D{sub 2}O and in H{sub 2}O for assignment purposes. These studies provide a basis for the determination of the solution-phase conformation of this protein and for undertaking detailed structure-function studies of these neurotoxins that modulate the flow of sodium current by bindingmore » to the sodium channels of excitable membranes.« less

  15. Construction of hydrodynamic bead models from high-resolution X-ray crystallographic or nuclear magnetic resonance data.

    PubMed Central

    Byron, O

    1997-01-01

    Computer software such as HYDRO, based upon a comprehensive body of theoretical work, permits the hydrodynamic modeling of macromolecules in solution, which are represented to the computer interface as an assembly of spheres. The uniqueness of any satisfactory resultant model is optimized by incorporating into the modeling procedure the maximal possible number of criteria to which the bead model must conform. An algorithm (AtoB, for atoms to beads) that permits the direct construction of bead models from high resolution x-ray crystallographic or nuclear magnetic resonance data has now been formulated and tested. Models so generated then act as informed starting estimates for the subsequent iterative modeling procedure, thereby hastening the convergence to reasonable representations of solution conformation. Successful application of this algorithm to several proteins shows that predictions of hydrodynamic parameters, including those concerning solvation, can be confirmed. PMID:8994627

  16. Chiral capillary electrophoresis and nuclear magnetic resonance investigation on the structure-enantioselectivity relationship in synthetic cyclopeptides as chiral selectors.

    PubMed

    De Lorenzi, E; Massolini, G; Molinari, P; Galbusera, C; Longhi, R; Marinzi, C; Consonni, R; Chiari, M

    2001-04-01

    In the present work, synthetic cyclohexa- and cycloheptapeptides previously singled out by a combinatorial chemistry approach have been evaluated as chiral selectors in capillary electrophoresis. By applying the countercurrent migration technique and employing a new adsorbed coating, a series of dinitrophenyl amino acids as well as some chiral compounds of pharmaceutical interest have been evaluated for enantiorecognition. The results thus obtained led to a deeper investigation of the chiral discrimination process, by carrying out nuclear magnetic resonance (NMR) studies on selected cyclopeptide-analyte complexes. These studies shed light on the chemical groups involved in the analyte-selector interaction and provided useful information for a wider application of these cyclopeptides in the separation of other drug enantiomers.

  17. A study of J-coupling spectroscopy using the Earth's field nuclear magnetic resonance inside a laboratory.

    PubMed

    Liao, Shu-Hsien; Chen, Ming-Jye; Yang, Hong-Chang; Lee, Shin-Yi; Chen, Hsin-Hsien; Horng, Herng-Er; Yang, Shieh-Yueh

    2010-10-01

    In this paper, an instrumentation of the Earth's field nuclear magnetic resonance (EFNMR) inside a laboratory is presented. A lock-in analysis (LIA) technique was proposed to enhance the signal-to-noise ratio (SNR). A SNR of 137.8 was achieved in a single measurement for 9 ml tap water, and the LIA technique significantly enhanced the SNR to 188 after a 10-average in a noisy laboratory environment. The proton-phosphorus coupling in trimethyl phosphate ((CH(3)O)(3)PO) with J-coupling J[H,F]=(10.99±0.013) Hz has been demonstrated. The LIA technique improves the SNR, and a 2.6-fold improvement in SNR over that of the frequency-adjusted averaging is achieved. To reduce the noise in EFNMR, it was suggested that the LIA technique and the first order gradient shim be used to achieve a subhertz linewidth.

  18. Carbon nuclear magnetic resonance spectroscopic fingerprinting of commercial gasoline: pattern-recognition analyses for screening quality control purposes.

    PubMed

    Flumignan, Danilo Luiz; Boralle, Nivaldo; Oliveira, José Eduardo de

    2010-06-30

    In this work, the combination of carbon nuclear magnetic resonance ((13)C NMR) fingerprinting with pattern-recognition analyses provides an original and alternative approach to screening commercial gasoline quality. Soft Independent Modelling of Class Analogy (SIMCA) was performed on spectroscopic fingerprints to classify representative commercial gasoline samples, which were selected by Hierarchical Cluster Analyses (HCA) over several months in retails services of gas stations, into previously quality-defined classes. Following optimized (13)C NMR-SIMCA algorithm, sensitivity values were obtained in the training set (99.0%), with leave-one-out cross-validation, and external prediction set (92.0%). Governmental laboratories could employ this method as a rapid screening analysis to discourage adulteration practices. Copyright 2010 Elsevier B.V. All rights reserved.

  19. Hyperfine structure of electronic levels and the first measurement of the nuclear magnetic moment of 63Ni

    NASA Astrophysics Data System (ADS)

    D'yachkov, A. B.; Firsov, V. A.; Gorkunov, A. A.; Labozin, A. V.; Mironov, S. M.; Saperstein, E. E.; Tolokonnikov, S. V.; Tsvetkov, G. O.; Panchenko, V. Y.

    2017-01-01

    Laser resonant photoionization spectroscopy was used to study the hyperfine structure of the optical 3d84s2 {}3F4→ 3d84s4p {}3G^o3 and 3d94s {}3D3→ 3d84s4p {}3G^o3 transitions of 63Ni and 61Ni isotopes. Experimental spectra allowed us to derive hyperfine interaction constants and determine the magnetic dipole moment of the nuclear ground state of 63Ni for the first time: μ=+0.496(5)μ_N. The value obtained agrees well with the prediction of the self-consistent theory of finite Fermi systems.

  20. Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

    NASA Astrophysics Data System (ADS)

    Varini, Nicola; Ceresoli, Davide; Martin-Samos, Layla; Girotto, Ivan; Cavazzoni, Carlo

    2013-08-01

    One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems where periodicity and symmetry play a crucial role in reducing the computational workload. With growing compute power capability and the development of improved DFT methods, the range of potential applications is now including other scientific areas such as Chemistry and Biology. However, cross disciplinary combinations of traditional Solid-State Physics, Chemistry and Biology drastically improve the system complexity while reducing the degree of periodicity and symmetry. Large simulation cells containing of hundreds or even thousands of atoms are needed to model these kind of physical systems. The treatment of those systems still remains a computational challenge even with modern supercomputers. In this paper we describe our work to improve the scalability of Quantum ESPRESSO (Giannozzi et al., 2009 [3]) for treating very large cells and huge numbers of electrons. To this end we have introduced an extra level of parallelism, over electronic bands, in three kernels for solving computationally expensive problems: the Sternheimer equation solver (Nuclear Magnetic Resonance, package QE-GIPAW), the Fock operator builder (electronic ground-state, package PWscf) and most of the Car-Parrinello routines (Car-Parrinello dynamics, package CP). Final benchmarks show our success in computing the Nuclear Magnetic Response (NMR) chemical shift of a large biological assembly, the electronic structure of defected amorphous silica with hybrid exchange-correlation functionals and the equilibrium atomic structure of height Porphyrins anchored to a Carbon Nanotube, on many thousands of CPU cores.