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Sample records for chemical shift tensors

  1. Proton chemical shift tensors determined by 3D ultrafast MAS double-quantum NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy, E-mail: ramamoor@umich.edu [Biophysics and Department of Chemistry, The University of Michigan, Ann Arbor, Michigan 48109-1055 (United States)

    2015-10-14

    Proton NMR spectroscopy in the solid state has recently attracted much attention owing to the significant enhancement in spectral resolution afforded by the remarkable advances in ultrafast magic angle spinning (MAS) capabilities. In particular, proton chemical shift anisotropy (CSA) has become an important tool for obtaining specific insights into inter/intra-molecular hydrogen bonding. However, even at the highest currently feasible spinning frequencies (110–120 kHz), {sup 1}H MAS NMR spectra of rigid solids still suffer from poor resolution and severe peak overlap caused by the strong {sup 1}H–{sup 1}H homonuclear dipolar couplings and narrow {sup 1}H chemical shift (CS) ranges, which render it difficult to determine the CSA of specific proton sites in the standard CSA/single-quantum (SQ) chemical shift correlation experiment. Herein, we propose a three-dimensional (3D) {sup 1}H double-quantum (DQ) chemical shift/CSA/SQ chemical shift correlation experiment to extract the CS tensors of proton sites whose signals are not well resolved along the single-quantum chemical shift dimension. As extracted from the 3D spectrum, the F1/F3 (DQ/SQ) projection provides valuable information about {sup 1}H–{sup 1}H proximities, which might also reveal the hydrogen-bonding connectivities. In addition, the F2/F3 (CSA/SQ) correlation spectrum, which is similar to the regular 2D CSA/SQ correlation experiment, yields chemical shift anisotropic line shapes at different isotropic chemical shifts. More importantly, since the F2/F1 (CSA/DQ) spectrum correlates the CSA with the DQ signal induced by two neighboring proton sites, the CSA spectrum sliced at a specific DQ chemical shift position contains the CSA information of two neighboring spins indicated by the DQ chemical shift. If these two spins have different CS tensors, both tensors can be extracted by numerical fitting. We believe that this robust and elegant single-channel proton-based 3D experiment provides useful atomistic

  2. Chemical shift tensor determination using magnetically oriented microcrystal array (MOMA): 13C solid-state CP NMR without MAS

    Science.gov (United States)

    Kusumi, R.; Kimura, F.; Song, G.; Kimura, T.

    2012-10-01

    Chemical shift tensors for the carboxyl and methyl carbons of L-alanine crystals were determined using a magnetically oriented microcrystal array (MOMA) prepared from a microcrystalline powder sample of L-alanine. A MOMA is a single-crystal-like composite in which microcrystals are aligned three-dimensionally in a matrix resin. The single-crystal rotation method was applied to the MOMA to determine the principal values and axes of the chemical shift tensors. The result showed good agreement with the literature data for the single crystal of L-alanine. This demonstrates that the present technique is a powerful tool for determining the chemical shift tensor of a crystal from a microcrystal powder sample.

  3. Ab Initio Calculation of Nuclear Magnetic Resonance Chemical Shift Anisotropy Tensors 1. Influence of Basis Set on the Calculation of 31P Chemical Shifts

    Energy Technology Data Exchange (ETDEWEB)

    Alam, T.M.

    1998-09-01

    The influence of changes in the contracted Gaussian basis set used for ab initio calculations of nuclear magnetic resonance (NMR) phosphorous chemical shift anisotropy (CSA) tensors was investigated. The isotropic chemical shitl and chemical shift anisotropy were found to converge with increasing complexity of the basis set at the Hartree-Fock @IF) level. The addition of d polarization function on the phosphorous nucIei was found to have a major impact of the calculated chemical shi~ but diminished with increasing number of polarization fimctions. At least 2 d polarization fimctions are required for accurate calculations of the isotropic phosphorous chemical shift. The introduction of density fictional theory (DFT) techniques through tie use of hybrid B3LYP methods for the calculation of the phosphorous chemical shift tensor resulted in a poorer estimation of the NMR values, even though DFT techniques result in improved energy and force constant calculations. The convergence of the W parametem with increasing basis set complexity was also observed for the DFT calculations, but produced results with consistent large deviations from experiment. The use of a HF 6-31 l++G(242p) basis set represents a good compromise between accuracy of the simulation and the complexity of the calculation for future ab initio calculations of 31P NMR parameters in larger complexes.

  4. Precision Measurement of the Quadrupole Coupling and Chemical Shift Tensors of the Deuterons in α-Calcium Formate

    Science.gov (United States)

    Schmitt, Heike; Zimmermann, H.; Körner, O.; Stumber, M.; Meinel, C.; Haeberlen, U.

    2001-07-01

    Using calcium formate, α-Ca(DCOO)2, as a test sample, we explore how precisely deuteron quadrupole coupling (QC) and chemical shift (CS) tensors Q and σ can currently be measured. The error limits, ±0.09 kHz for the components of Q and ±0.06 ppm for those of σ, are at least three times lower than in any comparable previous experiment. The concept of a new receiver is described. A signal/noise ratio of 100 is realized in single-shot FT spectra. The measurement strategies and a detailed error analysis are presented. The precision of the measurement of Q is limited by the uncertainty of the rotation angles of the sample and that of σ by the uncertainty of the phase correction parameters needed in FT spectroscopy. With a 4-sigma confidence, it is demonstrated for the first time that the unique QC tensor direction of a deuteron attached to a carbon deviates from the bond direction; the deviation found is (1.2±0.3°). Evidence is provided for intermolecular QC contributions. In terms of Q, their size is roughly 4 kHz. The deuteron QC tensors in α-Ca(DCOO)2 (two independent deuteron sites) are remarkable in three respects. For deuterons attached to sp2 carbons, first, the asymmetry factors η and, second, the quadrupole coupling constants CQ, are unusually small, η1=0.018, η2=0.011, and CQ1=(151.27±0.06) kHz, CQ2=(154.09±0.06) kHz. Third, the principal direction associated with the largest negative QC tensor component lies in and not, as usual, perpendicular to the molecular plane. A rationalization is provided for these observations. The CS tensors obtained are in quantitative agreement with the results of an earlier, less precise, line-narrowing multiple-pulse study of α-Ca(HCOO)2. The assignment proposed in that work is confirmed. Finally we argue that a further 10-fold increase of the measurement precision of deuteron QC tensors, and a 2-fold increase of that of CS tensors, should be possible. We indicate the measures that need to be taken.

  5. The effects of librations on the 13C chemical shift and 2H electric field gradient tensors in β-calcium formate

    Science.gov (United States)

    Hallock, Kevin J.; Lee, Dong Kuk; Ramamoorthy, A.

    2000-12-01

    The magnitudes and orientations of the principal elements of the 13C chemical shift anisotropy (CSA) tensor in the molecular frame of the formate ion in β-calcium formate is determined using one-dimensional dipolar-shift spectroscopy. The magnitudes of the principal elements of the 13C CSA tensor are σ11C=104 ppm, σ22C=179 ppm, and σ33C=233 ppm. The least shielding element of the 13C CSA tensor, σ33C, is found to be collinear with the C-H bond. The temperature dependence of the 13C CSA and the 2H quadrupole coupling tensors in β-calcium formate are analyzed for a wide range of temperature (173-373 K). It was found that the span of the 13C CSA and the magnitude of the 2H quadrupole coupling interactions are averaged with the increasing temperature. The experimental results also show that the 2H quadrupole coupling tensor becomes more asymmetric with increasing temperature. A librational motion about the σ22C axis of the 13C CSA tensor is used to model the temperature dependence of the 13C CSA tensor. The temperature dependence of the mean-square amplitude of the librational motion is found to be =2.6×10-4(T) rad2 K-1. The same librational motion also accounts for the temperature-dependence of the 2H quadrupole coupling tensor after the relative orientation of the 13C CSA and 2H electric field gradient tensors are taken into account. Reconsideration of the results of a previous study found that the librational motion, not the vibrational motion, accounts for an asymmetry in the 1H-13C dipolar coupling tensor of α-calcium formate at room temperature.

  6. Intermolecular Interactions in Crystalline Theobromine as Reflected in Electron Deformation Density and (13)C NMR Chemical Shift Tensors.

    Science.gov (United States)

    Bouzková, Kateřina; Babinský, Martin; Novosadová, Lucie; Marek, Radek

    2013-06-11

    An understanding of the role of intermolecular interactions in crystal formation is essential to control the generation of diverse crystalline forms which is an important concern for pharmaceutical industry. Very recently, we reported a new approach to interpret the relationships between intermolecular hydrogen bonding, redistribution of electron density in the system, and NMR chemical shifts (Babinský et al. J. Phys. Chem. A, 2013, 117, 497). Here, we employ this approach to characterize a full set of crystal interactions in a sample of anhydrous theobromine as reflected in (13)C NMR chemical shift tensors (CSTs). The important intermolecular contacts are identified by comparing the DFT-calculated NMR CSTs for an isolated theobromine molecule and for clusters composed of several molecules as selected from the available X-ray diffraction data. Furthermore, electron deformation density (EDD) and shielding deformation density (SDD) in the proximity of the nuclei involved in the proposed interactions are calculated and visualized. In addition to the recently reported observations for hydrogen bonding, we focus here particularly on the stacking interactions. Although the principal relations between the EDD and CST for hydrogen bonding (HB) and stacking interactions are similar, the real-space consequences are rather different. Whereas the C-H···X hydrogen bonding influences predominantly and significantly the in-plane principal component of the (13)C CST perpendicular to the HB path and the C═O···H hydrogen bonding modulates both in-plane components of the carbonyl (13)C CST, the stacking modulates the out-of-plane electron density resulting in weak deshielding (2-8 ppm) of both in-plane principal components of the CST and weak shielding (∼ 5 ppm) of the out-of-plane component. The hydrogen-bonding and stacking interactions may add to or subtract from one another to produce total values observed experimentally. On the example of theobromine, we demonstrate

  7. Diffusion tensor Imaging and chemical shift imaging assessment of heterogeneity in low grade glioma under temozolomide chemotherapy

    NARCIS (Netherlands)

    Sijens, P. E.; Heesters, Martinus; Enting, Roeline; van der Graaf, W. T. A.; Potze, J. H.; Irwan, Roy; Meiners, L. C.; Oudkerk, M.

    2007-01-01

    Diffusion tensor imaging and multiple voxel magnetic resonance spectroscopy were performed in the MRI follow-up of a patient with a glioma treated with temozolomide chemotherapy. Tumor shrinkage was paralleled by reductions in choline level and by increases in apparent diffusion coefficient indicati

  8. Diffusion tensor imaging and chemical shift imaging assessment of heterogeneity in low grade glioma under temozolomide chemotherapy.

    Science.gov (United States)

    Sijens, P E; Heesters, M A A M; Enting, R H; van der Graaf, W T A; Potze, J H; Irwan, R; Meiners, L C; Oudkerk, M

    2007-12-01

    Diffusion tensor imaging and multiple voxel magnetic resonance spectroscopy were performed in the MRI follow-up of a patient with a glioma treated with temozolomide chemotherapy. Tumor shrinkage was paralleled by reductions in choline level and by increases in apparent diffusion coefficient indicating decreased cellularity. Within the tumor, choline level and apparent diffusion coefficient showed a significant inverse correlation (P < 0.01). Fractional anisotropy distribution in the tumor correlated positively with N-acetyl aspartate level (P < 0.001), indicating that these parameters reflect (remaining) axonal structure. Tumor lactate level, also found to decrease under therapy, did not correlate with any other parameter.

  9. The use of chemical shift temperature gradients to establish the paramagnetic susceptibility tensor orientation: Implication for structure determination/refinement in paramagnetic metalloproteins

    Energy Technology Data Exchange (ETDEWEB)

    Xia Zhicheng; Nguyen, Bao D.; La Mar, Gerd N. [University of California, Department of Chemistry (United States)

    2000-06-15

    The use of dipolar shifts as important constraints in refining molecular structure of paramagnetic metalloproteins by solution NMR is now well established. A crucial initial step in this procedure is the determination of the orientation of the anisotropic paramagnetic susceptibility tensor in the molecular frame which is generated interactively with the structure refinement. The use of dipolar shifts as constraints demands knowledge of the diamagnetic shift, which, however, is very often not directly and easily accessible. We demonstrate that temperature gradients of dipolar shifts can serve as alternative constraints for determining the orientation of the magnetic axes, thereby eliminating the need to estimate the diamagnetic shifts. This approach is tested on low-spin, ferric sperm whale cyanometmyoglobin by determining the orientation, anisotropies and anisotropy temperature gradients by the alternate routes of using dipolar shifts and dipolar shift gradients as constraints. The alternate routes ultimately lead to very similar orientation of the magnetic axes, magnetic anisotropies and magnetic anisotropy temperature gradients which, by inference, would lead to an equally valid description of the molecular structure. It is expected that the use of the dipolar shift temperature gradients, rather than the dipolar shifts directly, as constraints will provide an accurate shortcut in a solution structure determination of a paramagnetic metalloprotein.

  10. Measurement of the principal values of the chemical-shift tensors of overlapping protonated and unprotonated carbons with the 2D-SUPER technique and dipolar dephasing (DD-SUPER)

    Science.gov (United States)

    Liu, Wei; Wang, Wei D.; Wang, Wei; Bai, Shi; Dybowski, Cecil

    2010-09-01

    A modified 2D-SUPER technique is demonstrated to allow independent measurement of the principal values of the chemical-shift tensors of overlapping protonated and unprotonated carbons. The insertion of a dipolar-dephasing period into the sequence causes loss of signal from protonated carbons. The spectrum obtained with this modification allows one to determine the principal values of the unprotonated carbons with high precision. Subsequent fitting of the usual 2D-SUPER spectrum, with the chemical-shift parameters of the unprotonated carbons fixed, gives the parameters of the overlapped resonances of the protonated carbons. As an example, we report the determination of the 13C chemical-shift parameters of the carbons of form II of piroxicam. The experimental results are compared with those obtained from calculations using the DFT/GIAO method. Potential applications of this method are discussed.

  11. Monitoring the refinement of crystal structures with (15)N solid-state NMR shift tensor data.

    Science.gov (United States)

    Kalakewich, Keyton; Iuliucci, Robbie; Mueller, Karl T; Eloranta, Harriet; Harper, James K

    2015-11-21

    The (15)N chemical shift tensor is shown to be extremely sensitive to lattice structure and a powerful metric for monitoring density functional theory refinements of crystal structures. These refinements include lattice effects and are applied here to five crystal structures. All structures improve based on a better agreement between experimental and calculated (15)N tensors, with an average improvement of 47.0 ppm. Structural improvement is further indicated by a decrease in forces on the atoms by 2-3 orders of magnitude and a greater similarity in atom positions to neutron diffraction structures. These refinements change bond lengths by more than the diffraction errors including adjustments to X-Y and X-H bonds (X, Y = C, N, and O) of 0.028 ± 0.002 Å and 0.144 ± 0.036 Å, respectively. The acquisition of (15)N tensors at natural abundance is challenging and this limitation is overcome by improved (1)H decoupling in the FIREMAT method. This decoupling dramatically narrows linewidths, improves signal-to-noise by up to 317%, and significantly improves the accuracy of measured tensors. A total of 39 tensors are measured with shifts distributed over a range of more than 400 ppm. Overall, experimental (15)N tensors are at least 5 times more sensitive to crystal structure than (13)C tensors due to nitrogen's greater polarizability and larger range of chemical shifts.

  12. Protein Chemical Shift Prediction

    CERN Document Server

    Larsen, Anders S

    2014-01-01

    The protein chemical shifts holds a large amount of information about the 3-dimensional structure of the protein. A number of chemical shift predictors based on the relationship between structures resolved with X-ray crystallography and the corresponding experimental chemical shifts have been developed. These empirical predictors are very accurate on X-ray structures but tends to be insensitive to small structural changes. To overcome this limitation it has been suggested to make chemical shift predictors based on quantum mechanical(QM) calculations. In this thesis the development of the QM derived chemical shift predictor Procs14 is presented. Procs14 is based on 2.35 million density functional theory(DFT) calculations on tripeptides and contains corrections for hydrogen bonding, ring current and the effect of the previous and following residue. Procs14 is capable at performing predictions for the 13CA, 13CB, 13CO, 15NH, 1HN and 1HA backbone atoms. In order to benchmark Procs14, a number of QM NMR calculatio...

  13. Quantum-chemical insights from deep tensor neural networks

    Science.gov (United States)

    Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan; Müller, Klaus R.; Tkatchenko, Alexandre

    2017-01-01

    Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol-1) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies, and molecules with peculiar electronic structure demonstrate the potential of machine learning for revealing insights into complex quantum-chemical systems.

  14. Quantum-Chemical Insights from Deep Tensor Neural Networks

    CERN Document Server

    Schütt, Kristof T; Chmiela, Stefan; Müller, Klaus R; Tkatchenko, Alexandre

    2016-01-01

    Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks (DTNN), which leads to size-extensive and uniformly accurate (1 kcal/mol) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the DTNN model reveals a classification of aromatic rings with respect to their stability -- a useful property that is not contained as such in the training dataset. Further applications of DTNN for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies...

  15. Two-dimensional NMR measurement and point dipole model prediction of paramagnetic shift tensors in solids

    Energy Technology Data Exchange (ETDEWEB)

    Walder, Brennan J.; Davis, Michael C.; Grandinetti, Philip J. [Department of Chemistry, Ohio State University, 100 West 18th Avenue, Columbus, Ohio 43210 (United States); Dey, Krishna K. [Department of Physics, Dr. H. S. Gour University, Sagar, Madhya Pradesh 470003 (India); Baltisberger, Jay H. [Division of Natural Science, Mathematics, and Nursing, Berea College, Berea, Kentucky 40403 (United States)

    2015-01-07

    A new two-dimensional Nuclear Magnetic Resonance (NMR) experiment to separate and correlate the first-order quadrupolar and chemical/paramagnetic shift interactions is described. This experiment, which we call the shifting-d echo experiment, allows a more precise determination of tensor principal components values and their relative orientation. It is designed using the recently introduced symmetry pathway concept. A comparison of the shifting-d experiment with earlier proposed methods is presented and experimentally illustrated in the case of {sup 2}H (I = 1) paramagnetic shift and quadrupolar tensors of CuCl{sub 2}⋅2D{sub 2}O. The benefits of the shifting-d echo experiment over other methods are a factor of two improvement in sensitivity and the suppression of major artifacts. From the 2D lineshape analysis of the shifting-d spectrum, the {sup 2}H quadrupolar coupling parameters are 〈C{sub q}〉 = 118.1 kHz and 〈η{sub q}〉 = 0.88, and the {sup 2}H paramagnetic shift tensor anisotropy parameters are 〈ζ{sub P}〉 = − 152.5 ppm and 〈η{sub P}〉 = 0.91. The orientation of the quadrupolar coupling principal axis system (PAS) relative to the paramagnetic shift anisotropy principal axis system is given by (α,β,γ)=((π)/2 ,(π)/2 ,0). Using a simple ligand hopping model, the tensor parameters in the absence of exchange are estimated. On the basis of this analysis, the instantaneous principal components and orientation of the quadrupolar coupling are found to be in excellent agreement with previous measurements. A new point dipole model for predicting the paramagnetic shift tensor is proposed yielding significantly better agreement than previously used models. In the new model, the dipoles are displaced from nuclei at positions associated with high electron density in the singly occupied molecular orbital predicted from ligand field theory.

  16. Quantum-chemical insights from deep tensor neural networks

    Science.gov (United States)

    Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan; Müller, Klaus R.; Tkatchenko, Alexandre

    2017-01-01

    Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text and image search, speech recognition, as well as bioinformatics. Can machine learning enable similar breakthroughs in understanding quantum many-body systems? Here we develop an efficient deep learning approach that enables spatially and chemically resolved insights into quantum-mechanical observables of molecular systems. We unify concepts from many-body Hamiltonians with purpose-designed deep tensor neural networks, which leads to size-extensive and uniformly accurate (1 kcal mol−1) predictions in compositional and configurational chemical space for molecules of intermediate size. As an example of chemical relevance, the model reveals a classification of aromatic rings with respect to their stability. Further applications of our model for predicting atomic energies and local chemical potentials in molecules, reliable isomer energies, and molecules with peculiar electronic structure demonstrate the potential of machine learning for revealing insights into complex quantum-chemical systems. PMID:28067221

  17. New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.

    Science.gov (United States)

    Bonhomme, Christian; Gervais, Christel; Coelho, Cristina; Pourpoint, Frédérique; Azaïs, Thierry; Bonhomme-Coury, Laure; Babonneau, Florence; Jacob, Guy; Ferrari, Maude; Canet, Daniel; Yates, Jonathan R; Pickard, Chris J; Joyce, Siân A; Mauri, Francesco; Massiot, Dominique

    2010-12-01

    In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid-state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of (14)N and (35)Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear (2)J(P-O-Si) coupling constants in the case of silicophosphates and calcium phosphates [Si(5)O(PO(4))(6), SiP(2)O(7) polymorphs and α-Ca(PO(3))(2)]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C(3)X(4) (X = H, Cl, F) and (iii) (14)N and (35)Cl NQR predictions in the case of RDX (C(3)H(6)N(6)O(6)), β-HMX (C(4)H(8)N(8)O(8)), α-NTO (C(2)H(2)N(4)O(3)) and AlOPCl(6). RDX, β-HMX and α-NTO are explosive compounds.

  18. Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.

    Science.gov (United States)

    Altheimer, Benjamin D; Mehta, Manish A

    2014-04-10

    Porous crystalline dipeptides have gained recent attention for their potential as gas-storage materials. Within this large class is a group of dipeptides containing alanine, valine, and isoleucine with very similar crystal structures. We report the (13)C (carbonyl and Cα) and (15)N (amine and amide) solid-state NMR isotropic chemical shifts in a series of seven such isostructural porous dipeptides as well as shift tensor data for the carbonyl and amide sites. Using their known crystal structures and aided by ab initio quantum chemical calculations for the resonance assignments, we elucidate trends relating local structure, hydrogen-bonding patterns, and chemical shift. We find good correlation between the backbone dihedral angles and the Cα1 and Cα2 shifts. For the C1 shift tensor, the δ11 value shifts downfield as the hydrogen-bond distance increases, δ22 shifts upfield, and δ33 shows little variation. The C2 shift tensor shows no appreciable correlation with structural parameters. For the N2 tensor, δ11 shows little dependence on the hydrogen-bond length, whereas δ22 and δ33 both show a decrease in shielding as the hydrogen bond shortens. Our analysis teases apart some, but not all, structural contributors to the observed differences the solid-state NMR chemical shifts.

  19. Empirical isotropic chemical shift surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Czinki, Eszter; Csaszar, Attila G. [Eoetvoes University, Laboratory of Molecular Spectroscopy, Institute of Chemistry (Hungary)], E-mail: csaszar@chem.elte.hu

    2007-08-15

    A list of proteins is given for which spatial structures, with a resolution better than 2.5 A, are known from entries in the Protein Data Bank (PDB) and isotropic chemical shift (ICS) values are known from the RefDB database related to the Biological Magnetic Resonance Bank (BMRB) database. The structures chosen provide, with unknown uncertainties, dihedral angles {phi} and {psi} characterizing the backbone structure of the residues. The joint use of experimental ICSs of the same residues within the proteins, again with mostly unknown uncertainties, and ab initio ICS({phi},{psi}) surfaces obtained for the model peptides For-(l-Ala){sub n}-NH{sub 2}, with n = 1, 3, and 5, resulted in so-called empirical ICS({phi},{psi}) surfaces for all major nuclei of the 20 naturally occurring {alpha}-amino acids. Out of the many empirical surfaces determined, it is the 13C{sup {alpha}} ICS({phi},{psi}) surface which seems to be most promising for identifying major secondary structure types, {alpha}-helix, {beta}-strand, left-handed helix ({alpha}{sub D}), and polyproline-II. Detailed tests suggest that Ala is a good model for many naturally occurring {alpha}-amino acids. Two-dimensional empirical 13C{sup {alpha}}-{sup 1}H{sup {alpha}} ICS({phi},{psi}) correlation plots, obtained so far only from computations on small peptide models, suggest the utility of the experimental information contained therein and thus they should provide useful constraints for structure determinations of proteins.

  20. Combining the boundary shift integral and tensor-based morphometry for brain atrophy estimation

    Science.gov (United States)

    Michalkiewicz, Mateusz; Pai, Akshay; Leung, Kelvin K.; Sommer, Stefan; Darkner, Sune; Sørensen, Lauge; Sporring, Jon; Nielsen, Mads

    2016-03-01

    Brain atrophy from structural magnetic resonance images (MRIs) is widely used as an imaging surrogate marker for Alzheimers disease. Their utility has been limited due to the large degree of variance and subsequently high sample size estimates. The only consistent and reasonably powerful atrophy estimation methods has been the boundary shift integral (BSI). In this paper, we first propose a tensor-based morphometry (TBM) method to measure voxel-wise atrophy that we combine with BSI. The combined model decreases the sample size estimates significantly when compared to BSI and TBM alone.

  1. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    In this thesis, a protein structure determination using chemical shifts is presented. The method is implemented in the open source PHAISTOS protein simulation framework. The method combines sampling from a generative model with a coarse-grained force field and an energy function that includes...... chemical shifts. The method is benchmarked on folding simulations of five small proteins. In four cases the resulting structures are in excellent agreement with experimental data, the fifth case fail likely due to inaccuracies in the energy function. For the Chymotrypsin Inhibitor protein, a structure...... is determined using only chemical shifts recorded and assigned through automated processes. The CARMSD to the experimental X-ray for this structure is 1.1. Å. Additionally, the method is combined with very sparse NOE-restraints and evolutionary distance restraints and tested on several protein structures >100...

  2. Chemical shift prediction for denatured proteins

    Energy Technology Data Exchange (ETDEWEB)

    Prestegard, James H., E-mail: jpresteg@ccrc.uga.edu; Sahu, Sarata C.; Nkari, Wendy K.; Morris, Laura C.; Live, David; Gruta, Christian

    2013-02-15

    While chemical shift prediction has played an important role in aspects of protein NMR that include identification of secondary structure, generation of torsion angle constraints for structure determination, and assignment of resonances in spectra of intrinsically disordered proteins, interest has arisen more recently in using it in alternate assignment strategies for crosspeaks in {sup 1}H-{sup 15}N HSQC spectra of sparsely labeled proteins. One such approach involves correlation of crosspeaks in the spectrum of the native protein with those observed in the spectrum of the denatured protein, followed by assignment of the peaks in the latter spectrum. As in the case of disordered proteins, predicted chemical shifts can aid in these assignments. Some previously developed empirical formulas for chemical shift prediction have depended on basis data sets of 20 pentapeptides. In each case the central residue was varied among the 20 amino common acids, with the flanking residues held constant throughout the given series. However, previous choices of solvent conditions and flanking residues make the parameters in these formulas less than ideal for general application to denatured proteins. Here, we report {sup 1}H and {sup 15}N shifts for a set of alanine based pentapeptides under the low pH urea denaturing conditions that are more appropriate for sparse label assignments. New parameters have been derived and a Perl script was created to facilitate comparison with other parameter sets. A small, but significant, improvement in shift predictions for denatured ubiquitin is demonstrated.

  3. Accessible surface area from NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Hafsa, Noor E.; Arndt, David; Wishart, David S., E-mail: david.wishart@ualberta.ca [University of Alberta, Department of Computing Science (Canada)

    2015-07-15

    Accessible surface area (ASA) is the surface area of an atom, amino acid or biomolecule that is exposed to solvent. The calculation of a molecule’s ASA requires three-dimensional coordinate data and the use of a “rolling ball” algorithm to both define and calculate the ASA. For polymers such as proteins, the ASA for individual amino acids is closely related to the hydrophobicity of the amino acid as well as its local secondary and tertiary structure. For proteins, ASA is a structural descriptor that can often be as informative as secondary structure. Consequently there has been considerable effort over the past two decades to try to predict ASA from protein sequence data and to use ASA information (derived from chemical modification studies) as a structure constraint. Recently it has become evident that protein chemical shifts are also sensitive to ASA. Given the potential utility of ASA estimates as structural constraints for NMR we decided to explore this relationship further. Using machine learning techniques (specifically a boosted tree regression model) we developed an algorithm called “ShiftASA” that combines chemical-shift and sequence derived features to accurately estimate per-residue fractional ASA values of water-soluble proteins. This method showed a correlation coefficient between predicted and experimental values of 0.79 when evaluated on a set of 65 independent test proteins, which was an 8.2 % improvement over the next best performing (sequence-only) method. On a separate test set of 92 proteins, ShiftASA reported a mean correlation coefficient of 0.82, which was 12.3 % better than the next best performing method. ShiftASA is available as a web server ( http://shiftasa.wishartlab.com http://shiftasa.wishartlab.com ) for submitting input queries for fractional ASA calculation.

  4. Random coil chemical shift for intrinsically disordered proteins

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Brander, Søren; Poulsen, Flemming Martin

    2011-01-01

    . Temperature has a non-negligible effect on the (13)C random coil chemical shifts, so temperature coefficients are reported for the random coil chemical shifts to allow extrapolation to other temperatures. The pH dependence of the histidine random coil chemical shifts is investigated in a titration series......, which allows the accurate random coil chemical shifts to be obtained at any pH. By correcting the random coil chemical shifts for the effects of temperature and pH, systematic biases of the secondary chemical shifts are minimized, which will improve the reliability of detection of transient secondary...

  5. Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d(0) Olefin Metathesis Catalysts.

    Science.gov (United States)

    Halbert, Stéphanie; Copéret, Christophe; Raynaud, Christophe; Eisenstein, Odile

    2016-02-24

    The nucleophilic carbon of d(0) Schrock alkylidene metathesis catalysts, [M] = CHR, display surprisingly low downfield chemical shift (δ(iso)) and large chemical shift anisotropy. State-of-the-art four-component relativistic calculations of the chemical shift tensors combined with a two-component analysis in terms of localized orbitals allow a molecular-level understanding of their orientations, the magnitude of their principal components (δ11 > δ22 > δ33) and associated δ(iso). This analysis reveals the dominating influence of the paramagnetic contribution yielding a highly deshielded alkylidene carbon. The largest paramagnetic contribution, which originates from the coupling of alkylidene σ(MC) and π*(MC) orbitals under the action of the magnetic field, is analogous to that resulting from coupling σ(CC) and π*(CC) in ethylene; thus, δ11 is in the MCH plane and is perpendicular to the MC internuclear direction. The higher value of carbon-13 δ(iso) in alkylidene complexes relative to ethylene is thus due to the smaller energy gap between σ(MC) and π*(MC) vs this between σ(CC) and π*(CC) in ethylene. This effect also explains why the highest value of δ(iso) is observed for Mo and the lowest for Ta, the values for W and Re being in between. In the presence of agostic interaction, the chemical shift tensor principal components orientation (δ22 or δ33 parallel or perpendicular to π(MX)) is influenced by the MCH angle because it determines the orientation of the alkylidene CHR fragment relative to the MC internuclear axis. The orbital analysis shows how the paramagnetic terms, understood with a localized bond model, determine the chemical shift tensor and thereby δ(iso).

  6. Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)

    Energy Technology Data Exchange (ETDEWEB)

    Harris, R.K. [University of Durham, Durham (United Kingdom). Dept. of Chemistry; Becker, E.D. [National Institutes of Health, Bethesda, MD (United States); Menezes, S.M. Cabral de [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES); Granger, P. [University Louis Pasteur, Strasbourg (France). Inst. of Chemistry; Hoffman, R.E. [The Hebrew University of Jerusalem, Safra Campus, Jerusalem (Israel). Dept. of Organic Chemistry; Zilm, K.W., E-mail: r.k.harris@durham.ac.uk [Yale University, New Haven, CT (United States). Dept. of Chemistry

    2008-07-01

    IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This document first examines the extent to which the {sup 1}H shielding in TMS itself is subject to change by variation in temperature, concentration, and solvent. On the basis of recently published results, it has been established that the shielding of TMS in solution [along with that of sodium-3- (trimethylsilyl)propanesulfonate, DSS, often used as a reference for aqueous solutions] varies only slightly with temperature but is subject to solvent perturbations of a few tenths of a part per million (ppm). Recommendations are given for reporting chemical shifts under most routine experimental conditions and for quantifying effects of temperature and solvent variation, including the use of magnetic susceptibility corrections and of magic-angle spinning (MAS). This document provides the first IUPAC recommendations for referencing and reporting chemical shifts in solids, based on high-resolution MAS studies. Procedures are given for relating {sup 13}C NMR chemical shifts in solids to the scales used for high resolution studies in the liquid phase. The notation and terminology used for describing chemical shift and shielding tensors in solids are reviewed in some detail, and recommendations are given for best practice. (author)

  7. Bayesian inference of protein structure from chemical shift data

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Christensen, Anders Steen; Hamelryck, Thomas Wim;

    2015-01-01

    Monte Carlo simulations of three small proteins (ENHD, Protein G and the SMN Tudor Domain) using the PROFASI force field and the chemical shift predictor CamShift. Using a clustering-criterion for identifying the best structure, together with the addition of a solvent exposure scoring term...... content of the data. Here, we present the formulation of such a probability distribution where the error in chemical shift prediction is described by either a Gaussian or Cauchy distribution. The methodology is demonstrated and compared to a set of empirically weighted potentials through Markov chain......Protein chemical shifts are routinely used to augment molecular mechanics force fields in protein structure simulations, with weights of the chemical shift restraints determined empirically. These weights, however, might not be an optimal descriptor of a given protein structure and predictive model...

  8. Is the Lamb shift chemically significant?

    Science.gov (United States)

    Dyall, Kenneth G.; Bauschlicher, Charles W., Jr.; Schwenke, David W.; Pyykko, Pekka; Arnold, James (Technical Monitor)

    2001-01-01

    The contribution of the Lamb shift to the atomization energies of some prototype molecules, BF3, AlF3, and GaF3, is estimated by a perturbation procedure. It is found to be in the range of 3-5% of the one-electron scalar relativistic contribution to the atomization energy. The maximum absolute value is 0.2 kcal/mol for GaF3. These sample calculations indicate that the Lamb shift is probably small enough to be neglected for energetics of molecules containing light atoms if the target accuracy is 1 kcal/mol, but for higher accuracy calculations and for molecules containing heavy elements it must be considered.

  9. Improved chemical shift prediction by Rosetta conformational sampling

    Energy Technology Data Exchange (ETDEWEB)

    Tian Ye [Sanford Burnham Medical Research Institute (United States); Opella, Stanley J. [University of California San Diego, Department of Chemistry and Biochemistry (United States); Marassi, Francesca M., E-mail: fmarassi@sbmri.org [Sanford Burnham Medical Research Institute (United States)

    2012-11-15

    Chemical shift frequencies represent a time-average of all the conformational states populated by a protein. Thus, chemical shift prediction programs based on sequence and database analysis yield higher accuracy for rigid rather than flexible protein segments. Here we show that the prediction accuracy can be significantly improved by averaging over an ensemble of structures, predicted solely from amino acid sequence with the Rosetta program. This approach to chemical shift and structure prediction has the potential to be useful for guiding resonance assignments, especially in solid-state NMR structural studies of membrane proteins in proteoliposomes.

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

    Science.gov (United States)

    Martin, Bob; Autschbach, Jochen

    2015-02-07

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

  11. Calculations of proton chemical shifts in olefins and aromatics

    CERN Document Server

    Escrihuela, M C

    2000-01-01

    induced reagents on alpha,beta unsaturated ketones has also been investigated in order to deduce molecular structures and to obtain the assignment of the spectra of these molecules. A semi-empirical calculation of the partial atomic charges in organic compounds based on molecular dipole moments (CHARGE3) was developed into a model capable of predicting proton chemical shifts in a wide variety of organic compounds to a reasonable degree of accuracy. The model has been modified to include condensed aromatic hydrocarbons and substituted benzenes, alkenes, halo-monosubstituted benzenes and halo-alkenes. Within the aromatic compounds the influence of the pi electron densities and the ring current have been investigated, along with the alpha, beta and gamma effects. The model gives the first accurate calculation of the proton chemical shifts of condensed aromatic compounds and the proton substituent chemical shifts (SCS) in the benzene ring. For the data set of 55 proton chemical shifts spanning 3 ppm the rms error...

  12. Bayesian inference of protein structure from chemical shift data

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen; Christensen, Anders Steen; Hamelryck, Thomas Wim;

    2015-01-01

    Protein chemical shifts are routinely used to augment molecular mechanics force fields in protein structure simulations, with weights of the chemical shift restraints determined empirically. These weights, however, might not be an optimal descriptor of a given protein structure and predictive model...... Monte Carlo simulations of three small proteins (ENHD, Protein G and the SMN Tudor Domain) using the PROFASI force field and the chemical shift predictor CamShift. Using a clustering-criterion for identifying the best structure, together with the addition of a solvent exposure scoring term......, result in overall better convergence to the native fold, suggesting that both types of distribution might be useful in different aspects of the protein structure prediction....

  13. Counterion influence on chemical shifts in strychnine salts

    Energy Technology Data Exchange (ETDEWEB)

    Metaxas, Athena E.; Cort, John R.

    2013-05-01

    The highly toxic plant alkaloid strychnine is often isolated in the form of the anion salt of its protonated tertiary amine. Here we characterize the relative influence of different counterions on 1H and 13C chemical shifts in several strychnine salts in D2O, methanol-d4 (CD3OD) and chloroform-d (CDCl3) solvents. In organic solvents, but not in water, substantial variation in chemical shifts of protons near the tertiary amine was observed among different salts. These secondary shifts reveal differences in the way each anion influences electronic structure within the protonated amine. The distributions of secondary shifts allow salts to be easily distinguished from each other as well as from the free base form. The observed effects are much greater in organic solvents than in water. Slight concentration-dependence in chemical shifts of some protons near the amine was observed for two salts in CDCl3, but this effect is small compared to the influence of the counterion. Distinct chemical shifts in different salt forms of the same compound may be useful as chemical forensic signatures for source attribution and sample matching of alkaloids such as strychnine and possibly other organic acid and base salts.

  14. Direct solution of the Chemical Master Equation using quantized tensor trains.

    Directory of Open Access Journals (Sweden)

    Vladimir Kazeev

    2014-03-01

    Full Text Available The Chemical Master Equation (CME is a cornerstone of stochastic analysis and simulation of models of biochemical reaction networks. Yet direct solutions of the CME have remained elusive. Although several approaches overcome the infinite dimensional nature of the CME through projections or other means, a common feature of proposed approaches is their susceptibility to the curse of dimensionality, i.e. the exponential growth in memory and computational requirements in the number of problem dimensions. We present a novel approach that has the potential to "lift" this curse of dimensionality. The approach is based on the use of the recently proposed Quantized Tensor Train (QTT formatted numerical linear algebra for the low parametric, numerical representation of tensors. The QTT decomposition admits both, algorithms for basic tensor arithmetics with complexity scaling linearly in the dimension (number of species and sub-linearly in the mode size (maximum copy number, and a numerical tensor rounding procedure which is stable and quasi-optimal. We show how the CME can be represented in QTT format, then use the exponentially-converging hp-discontinuous Galerkin discretization in time to reduce the CME evolution problem to a set of QTT-structured linear equations to be solved at each time step using an algorithm based on Density Matrix Renormalization Group (DMRG methods from quantum chemistry. Our method automatically adapts the "basis" of the solution at every time step guaranteeing that it is large enough to capture the dynamics of interest but no larger than necessary, as this would increase the computational complexity. Our approach is demonstrated by applying it to three different examples from systems biology: independent birth-death process, an example of enzymatic futile cycle, and a stochastic switch model. The numerical results on these examples demonstrate that the proposed QTT method achieves dramatic speedups and several orders of

  15. Direct solution of the Chemical Master Equation using quantized tensor trains.

    Science.gov (United States)

    Kazeev, Vladimir; Khammash, Mustafa; Nip, Michael; Schwab, Christoph

    2014-03-01

    The Chemical Master Equation (CME) is a cornerstone of stochastic analysis and simulation of models of biochemical reaction networks. Yet direct solutions of the CME have remained elusive. Although several approaches overcome the infinite dimensional nature of the CME through projections or other means, a common feature of proposed approaches is their susceptibility to the curse of dimensionality, i.e. the exponential growth in memory and computational requirements in the number of problem dimensions. We present a novel approach that has the potential to "lift" this curse of dimensionality. The approach is based on the use of the recently proposed Quantized Tensor Train (QTT) formatted numerical linear algebra for the low parametric, numerical representation of tensors. The QTT decomposition admits both, algorithms for basic tensor arithmetics with complexity scaling linearly in the dimension (number of species) and sub-linearly in the mode size (maximum copy number), and a numerical tensor rounding procedure which is stable and quasi-optimal. We show how the CME can be represented in QTT format, then use the exponentially-converging hp-discontinuous Galerkin discretization in time to reduce the CME evolution problem to a set of QTT-structured linear equations to be solved at each time step using an algorithm based on Density Matrix Renormalization Group (DMRG) methods from quantum chemistry. Our method automatically adapts the "basis" of the solution at every time step guaranteeing that it is large enough to capture the dynamics of interest but no larger than necessary, as this would increase the computational complexity. Our approach is demonstrated by applying it to three different examples from systems biology: independent birth-death process, an example of enzymatic futile cycle, and a stochastic switch model. The numerical results on these examples demonstrate that the proposed QTT method achieves dramatic speedups and several orders of magnitude storage

  16. Effects of Protein-pheromone Complexation on Correlated Chemical Shift Modulations

    Energy Technology Data Exchange (ETDEWEB)

    Perazzolo, Chiara; Wist, Julien [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland); Loth, Karine; Poggi, Luisa [Ecole Normale Superieure, Departement de chimie, associe au CNRS (France); Homans, Steve [University of Leeds, School of Biochemistry and Microbiology (United Kingdom); Bodenhausen, Geoffrey [Ecole Polytechnique Federale de Lausanne, Institut des Sciences et Ingenierie Chimiques (Switzerland)], E-mail: Geoffrey.Bodenhausen@ens.fr

    2005-12-15

    Major urinary protein (MUP) is a pheromone-carrying protein of the lipocalin family. Previous studies by isothermal titration calorimetry (ITC) show that the affinity of MUP for the pheromone 2-methoxy-3-isobutylpyrazine (IBMP) is mainly driven by enthalpy, with a small unfavourable entropic contribution. Entropic terms can be attributed in part to changes in internal motions of the protein upon binding. Slow internal motions can lead to correlated or anti-correlated modulations of the isotropic chemical shifts of carbonyl C' and amide N nuclei. Correlated chemical shift modulations (CSM/CSM) in MUP have been determined by measuring differences of the transverse relaxation rates of zero- and double-quantum coherences ZQC{l_brace}C'N{r_brace} and DQC{l_brace}C'N{r_brace}, and by accounting for the effects of correlated fluctuations of dipole-dipole couplings (DD/DD) and chemical shift anisotropies (CSA/CSA). The latter can be predicted from tensor parameters of C' and N nuclei that have been determined in earlier work. The effects of complexation on slow time-scale protein dynamics can be determined by comparing the temperature dependence of the relaxation rates of APO-MUP (i.e., without ligand) and HOLO-MUP (i.e., with IBMP as a ligand)

  17. Black hole hair formation in shift-symmetric generalised scalar-tensor gravity

    CERN Document Server

    Benkel, Robert; Witek, Helvi

    2016-01-01

    A linear coupling between a scalar field and the Gauss-Bonnet invariant is the only known interaction term between a scalar and the metric that: respects shift symmetry; does not lead to higher order equations; inevitably introduces black hole hair in asymptotically flat, 4-dimensional spacetimes. Here we focus on the simplest theory that includes such a term and we explore the dynamical formation of scalar hair. In particular, we work in the decoupling limit that neglects the backreaction of the scalar onto the metric and evolve the scalar configuration numerically in the background of a Schwarzschild black hole or a collapsing dust star described by the Oppenheimer-Snyder solution. For all types of initial data that we consider, the scalar relaxes at late times to the known, static, analytic configuration that is associated with a hairy, spherically symmetric black hole. This suggests that the corresponding black hole solutions are indeed endpoints of collapse.

  18. Ab Initio Calculations of 31P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation

    Directory of Open Access Journals (Sweden)

    Todd M. Alam

    2002-08-01

    Full Text Available Abstract: Ring formation in phosphate systems is expected to influence both the magnitude and orientation of the phosphorus (31P nuclear magnetic resonance (NMR chemical shielding anisotropy (CSA tensor. Ab initio calculations of the 31P CSA tensor in both cyclic and acyclic phosphate clusters were performed as a function of the number of phosphate tetrahedral in the system. The calculation of the 31P CSA tensors employed the GAUSSIAN 98 implementation of the gauge-including atomic orbital (GIAO method at the Hartree-Fock (HF level. It is shown that both the 31P CSA tensor anisotropy, and the isotropic chemical shielding can be used for the identification of cyclic phosphates. The differences between the 31P CSA tensor in acyclic and cyclic phosphate systems become less pronounced with increasing number of phosphate groups within the ring. The orientation of the principal components for the 31P CSA tensor shows some variation due to cyclization, most notably with the smaller, highly strained ring systems.

  19. Handling the influence of chemical shift in amplitude-modulated heteronuclear dipolar recoupling solid-state NMR

    Science.gov (United States)

    Basse, Kristoffer; Shankar, Ravi; Bjerring, Morten; Vosegaard, Thomas; Nielsen, Niels Chr.; Nielsen, Anders B.

    2016-09-01

    We present a theoretical analysis of the influence of chemical shifts on amplitude-modulated heteronuclear dipolar recoupling experiments in solid-state NMR spectroscopy. The method is demonstrated using the Rotor Echo Short Pulse IRrAdiaTION mediated Cross-Polarization (RESPIRATIONCP) experiment as an example. By going into the pulse sequence rf interaction frame and employing a quintuple-mode operator-based Floquet approach, we describe how chemical shift offset and anisotropic chemical shift affect the efficiency of heteronuclear polarization transfer. In this description, it becomes transparent that the main attribute leading to non-ideal performance is a fictitious field along the rf field axis, which is generated from second-order cross terms arising mainly between chemical shift tensors and themselves. This insight is useful for the development of improved recoupling experiments. We discuss the validity of this approach and present quaternion calculations to determine the effective resonance conditions in a combined rf field and chemical shift offset interaction frame transformation. Based on this, we derive a broad-banded version of the RESPIRATIONCP experiment. The new sequence is experimentally verified using SNNFGAILSS amyloid fibrils where simultaneous 15N → 13CO and 15N → 13Cα coherence transfer is demonstrated on high-field NMR instrumentation, requiring great offset stability.

  20. Correction for Eddy Current-Induced Echo-Shifting Effect in Partial-Fourier Diffusion Tensor Imaging

    Directory of Open Access Journals (Sweden)

    Trong-Kha Truong

    2015-01-01

    Full Text Available In most diffusion tensor imaging (DTI studies, images are acquired with either a partial-Fourier or a parallel partial-Fourier echo-planar imaging (EPI sequence, in order to shorten the echo time and increase the signal-to-noise ratio (SNR. However, eddy currents induced by the diffusion-sensitizing gradients can often lead to a shift of the echo in k-space, resulting in three distinct types of artifacts in partial-Fourier DTI. Here, we present an improved DTI acquisition and reconstruction scheme, capable of generating high-quality and high-SNR DTI data without eddy current-induced artifacts. This new scheme consists of three components, respectively, addressing the three distinct types of artifacts. First, a k-space energy-anchored DTI sequence is designed to recover eddy current-induced signal loss (i.e., Type 1 artifact. Second, a multischeme partial-Fourier reconstruction is used to eliminate artificial signal elevation (i.e., Type 2 artifact associated with the conventional partial-Fourier reconstruction. Third, a signal intensity correction is applied to remove artificial signal modulations due to eddy current-induced erroneous T2*-weighting (i.e., Type 3 artifact. These systematic improvements will greatly increase the consistency and accuracy of DTI measurements, expanding the utility of DTI in translational applications where quantitative robustness is much needed.

  1. Correction for Eddy Current-Induced Echo-Shifting Effect in Partial-Fourier Diffusion Tensor Imaging.

    Science.gov (United States)

    Truong, Trong-Kha; Song, Allen W; Chen, Nan-Kuei

    2015-01-01

    In most diffusion tensor imaging (DTI) studies, images are acquired with either a partial-Fourier or a parallel partial-Fourier echo-planar imaging (EPI) sequence, in order to shorten the echo time and increase the signal-to-noise ratio (SNR). However, eddy currents induced by the diffusion-sensitizing gradients can often lead to a shift of the echo in k-space, resulting in three distinct types of artifacts in partial-Fourier DTI. Here, we present an improved DTI acquisition and reconstruction scheme, capable of generating high-quality and high-SNR DTI data without eddy current-induced artifacts. This new scheme consists of three components, respectively, addressing the three distinct types of artifacts. First, a k-space energy-anchored DTI sequence is designed to recover eddy current-induced signal loss (i.e., Type 1 artifact). Second, a multischeme partial-Fourier reconstruction is used to eliminate artificial signal elevation (i.e., Type 2 artifact) associated with the conventional partial-Fourier reconstruction. Third, a signal intensity correction is applied to remove artificial signal modulations due to eddy current-induced erroneous T2(∗) -weighting (i.e., Type 3 artifact). These systematic improvements will greatly increase the consistency and accuracy of DTI measurements, expanding the utility of DTI in translational applications where quantitative robustness is much needed.

  2. TensorLy: Tensor learning in Python

    NARCIS (Netherlands)

    Kossaifi, Jean; Panagakis, Yannis; Pantic, Maja

    2016-01-01

    Tensor methods are gaining increasing traction in machine learning. However, there are scant to no resources available to perform tensor learning and decomposition in Python. To answer this need we developed TensorLy. TensorLy is a state of the art general purpose library for tensor learning. Writt

  3. Improving 3D structure prediction from chemical shift data

    Energy Technology Data Exchange (ETDEWEB)

    Schot, Gijs van der [Utrecht University, Computational Structural Biology, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands); Zhang, Zaiyong [Technische Universitaet Muenchen, Biomolecular NMR and Munich Center for Integrated Protein Science, Department Chemie (Germany); Vernon, Robert [University of Washington, Department of Biochemistry (United States); Shen, Yang [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Vranken, Wim F. [VIB, Department of Structural Biology (Belgium); Baker, David [University of Washington, Department of Biochemistry (United States); Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Computational Structural Biology, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands); Lange, Oliver F., E-mail: oliver.lange@tum.de [Technische Universitaet Muenchen, Biomolecular NMR and Munich Center for Integrated Protein Science, Department Chemie (Germany)

    2013-09-15

    We report advances in the calculation of protein structures from chemical shift nuclear magnetic resonance data alone. Our previously developed method, CS-Rosetta, assembles structures from a library of short protein fragments picked from a large library of protein structures using chemical shifts and sequence information. Here we demonstrate that combination of a new and improved fragment picker and the iterative sampling algorithm RASREC yield significant improvements in convergence and accuracy. Moreover, we introduce improved criteria for assessing the accuracy of the models produced by the method. The method was tested on 39 proteins in the 50-100 residue size range and yields reliable structures in 70 % of the cases. All structures that passed the reliability filter were accurate (<2 A RMSD from the reference)

  4. Magnetic shift of the chemical freezeout and electric charge fluctuations

    CERN Document Server

    Fukushima, Kenji

    2016-01-01

    We discuss the effect of a strong magnetic field on the chemical freezeout points in the ultra-relativistic heavy-ion collision. As a result of the inverse magnetic catalysis or the magnetic inhibition, the crossover onset to hot and dense matter out of quarks and gluons should be shifted to a lower temperature. To quantify this shift we employ the hadron resonance gas model and an empirical condition for the chemical freezeout. We point out that the charged particle abundances are significantly affected by the magnetic field so that the electric charge fluctuation is largely enhanced especially at high baryon density. The charge conservation partially cancels the enhancement but our calculation shows that the electric charge fluctuation could serve as a magnetometer.

  5. Protein secondary structure prediction using NMR chemical shift data.

    Science.gov (United States)

    Zhao, Yuzhong; Alipanahi, Babak; Li, Shuai Cheng; Li, Ming

    2010-10-01

    Accurate determination of protein secondary structure from the chemical shift information is a key step for NMR tertiary structure determination. Relatively few work has been done on this subject. There needs to be a systematic investigation of algorithms that are (a) robust for large datasets; (b) easily extendable to (the dynamic) new databases; and (c) approaching to the limit of accuracy. We introduce new approaches using k-nearest neighbor algorithm to do the basic prediction and use the BCJR algorithm to smooth the predictions and combine different predictions from chemical shifts and based on sequence information only. Our new system, SUCCES, improves the accuracy of all existing methods on a large dataset of 805 proteins (at 86% Q(3) accuracy and at 92.6% accuracy when the boundary residues are ignored), and it is easily extendable to any new dataset without requiring any new training. The software is publicly available at http://monod.uwaterloo.ca/nmr/succes.

  6. Estimation of optical chemical shift in nuclear spin optical rotation

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Fang [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Yao, Guo-hua [Key Laboratory of Ion Beam Bio-engineering, Institute of Technical Biology and Agriculture Engineering, Hefei Institutes of Physical Science, Chinese Academy of Sciences, Hefei 230031 (China); He, Tian-jing [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Chen, Dong-ming, E-mail: dmchen@ustc.edu.cn [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Liu, Fan-chen, E-mail: fcliu@ustc.edu.cn [Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2014-05-19

    Highlights: • Analytical theory of nuclear spin optical rotation (NSOR) is further developed. • Derive formula of NSOR ratio R between different nuclei in a same molecule. • Calculated results of R agree with the experiments. • Analyze influence factors on R and chemical distinction by NSOR. - Abstract: A recently proposed optical chemical shift in nuclear spin optical rotation (NSOR) is studied by theoretical comparison of NSOR magnitude between chemically non-equivalent or different element nuclei in the same molecule. Theoretical expressions of the ratio R between their NSOR magnitudes are derived by using a known semi-empirical formula of NSOR. Taking methanol, tri-ethyl-phosphite and 2-methyl-benzothiazole as examples, the ratios R are calculated and the results approximately agree with the experiments. Based on those, the important influence factors on R and chemical distinction by NSOR are discussed.

  7. An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.

    Science.gov (United States)

    Pendás, Ángel Martín; Guevara-Vela, José Manuel; Crespo, Daniel Menéndez; Costales, Aurora; Francisco, Evelio

    2017-01-18

    While the modern theory of the insulating state shows that the conducting or insulating properties of a system can be extracted solely from the ground state properties via the so-called localization tensor (LT), no chemical reading of this important quantity has ever been offered. Here, a remarkable link between the LT and the bond orders as described by the delocalization indices (DIs) of chemical bonding theory is reported. This is achieved through a real space partition of the LT into intra- and interatomic contributions. We show that the convergence or divergence of the LT in the thermodynamic limit, which signals the insulating or conducting nature of an extended system, respectively, can be nailed down to DIs. This allows for the exploitation of traditional chemical intuition to identify essential and spectator atomic groups in determining electrical conductivity. The thermodynamic limit of the LT is controlled by the spatial decay rate of the interatomic DIs, exponential in insulators and power-law in conductors. Computational data of a few selected toy systems corroborate our results.

  8. Origin of the conformational modulation of the 13C NMR chemical shift of methoxy groups in aromatic natural compounds.

    Science.gov (United States)

    Toušek, Jaromír; Straka, Michal; Sklenář, Vladimír; Marek, Radek

    2013-01-24

    The interpretation of nuclear magnetic resonance (NMR) parameters is essential to understanding experimental observations at the molecular and supramolecular levels and to designing new and more efficient molecular probes. In many aromatic natural compounds, unusual (13)C NMR chemical shifts have been reported for out-of-plane methoxy groups bonded to the aromatic ring (~62 ppm as compared to the typical value of ~56 ppm for an aromatic methoxy group). Here, we analyzed this phenomenon for a series of aromatic natural compounds using Density Functional Theory (DFT) calculations. First, we checked the methodology used to optimize the structure and calculate the NMR chemical shifts in aromatic compounds. The conformational effects of the methoxy group on the (13)C NMR chemical shift then were interpreted by the Natural Bond Orbital (NBO) and Natural Chemical Shift (NCS) approaches, and by excitation analysis of the chemical shifts, breaking down the total nuclear shielding tensor into the contributions from the different occupied orbitals and their magnetic interactions with virtual orbitals. We discovered that the atypical (13)C NMR chemical shifts observed are not directly related to a different conjugation of the lone pair of electrons of the methoxy oxygen with the aromatic ring, as has been suggested. Our analysis indicates that rotation of the methoxy group induces changes in the virtual molecular orbital space, which, in turn, correlate with the predominant part of the contribution of the paramagnetic deshielding connected with the magnetic interactions of the BD(CMet-H)→BD*(CMet-OMet) orbitals, resulting in the experimentally observed deshielding of the (13)C NMR resonance of the out-of-plane methoxy group.

  9. Theoretical Modeling of 99 Tc NMR Chemical Shifts

    Energy Technology Data Exchange (ETDEWEB)

    Hall, Gabriel B.; Andersen, Amity; Washton, Nancy M.; Chatterjee, Sayandev; Levitskaia, Tatiana G.

    2016-09-06

    Technetium (Tc) displays a rich chemistry due to the wide range of oxidation states (from -I to +VII) and ability to form coordination compounds. Determination of Tc speciation in complex mixtures is a major challenge, and 99Tc NMR spec-troscopy is widely used to probe chemical environments of Tc in odd oxidation states. However interpretation of the 99Tc NMR data is hindered by the lack of reference compounds. DFT computations can help fill this gap, but to date few com-putational studies have focused on 99Tc NMR of compounds and complexes. This work systematically evaluates the inclu-sion small percentages of Hartree-Fock exchange correlation and relativistic effects in DFT computations to support in-terpretation of the 99Tc NMR spectra. Hybrid functionals are found to perform better than their pure GGA counterparts, and non-relativistic calculations have been found to generally show a lower mean absolute deviation from experiment. Overall non-relativistic PBE0 and B3PW91 calculations are found to most accurately predict 99Tc NMR chemical shifts.

  10. Chemical structure and intra-molecular effects on NMR-NQR tensors of harmine and harmaline alkaloids

    Science.gov (United States)

    Ahmadinejad, Neda; Tahan, Arezoo; Talebi Tari, Mostafa

    2016-02-01

    Density functional theory (DFT) methods were used to analyze the effects of molecular structure and ring currents on the NMR chemical shielding tensors and NQR frequencies of harmine and harmaline alkaloids in the gas phase. The results demonstrated that NMR tensors and NQR frequencies of 15N nuclei in these compounds depend on chemical environment and resonance interactions. Hence, their values are obviously different in the mentioned structures. The interpretation of natural bond orbital (NBO) data suggests that in harmine structure, the lone pair participation of N9 in π-system electron clouds causes to development of aromaticity nature in pyrrole ring. However, the chemical shielding around N9 atom in harmine structure is higher than in harmaline, while in harmaline structure, lone pair participation of N2 in π-system electron clouds causes to development of aromaticity nature in pyridine ring. Hence, chemical shielding around N2 atom in harmaline structure is higher than in harmine. It can be deduced that by increasing lone pair electrons contribution of nitrogen atoms in ring resonance interactions and aromaticity development, the values of NMR chemical shielding around them increase, while χ and q zz values of these nuclei decrease.

  11. NMR chemical shift as analytical derivative of the Helmholtz free energy.

    Science.gov (United States)

    Van den Heuvel, Willem; Soncini, Alessandro

    2013-02-07

    We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's theory for closed-shell molecules. The shielding tensor is defined as a second derivative of the Helmholtz free energy of the electron system in equilibrium with the applied magnetic field and the nuclear magnetic moments. This derivative is analytically evaluated and expressed as a sum over states formula. Special consideration is given to a system with an isolated degenerate ground state for which the size of the degeneracy and the composition of the wave functions are arbitrary. In this case, the paramagnetic part of the shielding tensor is expressed in terms of the g and A tensors of the electron paramagnetic resonance spin Hamiltonian of the degenerate state. As an illustration of the proposed theory, we provide an explicit formula for the paramagnetic shift of the central lanthanide ion in endofullerenes Ln@C(60), with Ln = Ce(3+), Nd(3+), Sm(3+), Dy(3+), Er(3+), and Yb(3+), where the ground state can be a strongly spin-orbit coupled icosahedral sextet for which the paramagnetic shift cannot be described by previous theories.

  12. Temperature and field independence of the fluorine and lithium NMR shift tensors in lithium rare-earth tetrafluorides

    DEFF Research Database (Denmark)

    Nevald, Rolf; Hansen, P. E.

    1978-01-01

    The fluorine and lithium NMR line shifts have been followed in temperature from 300 to 1.3 K and in fields up to 40 kG for LiTbF4 and LiHoF4. The Tb3+ and Ho3+ ionic moments cause these shifts. The Li shifts are dominated by dipole interactions, whereas the F shifts also have transferred hyperfine...... contributions of comparable sizes. The transferred hyperfine interactions turn out to be almost isotropic and exhibiting no temperature or field dependence. In LiHoF4 the line shifts are detectable within the entire temperature range. In LiTbF4 the fluorine and lithium lines broaden to such an extent...

  13. Relationship between chemical shift value and accessible surface area for all amino acid atoms

    Directory of Open Access Journals (Sweden)

    Rieping Wolfgang

    2009-04-01

    Full Text Available Abstract Background Chemical shifts obtained from NMR experiments are an important tool in determining secondary, even tertiary, protein structure. The main repository for chemical shift data is the BioMagResBank, which provides NMR-STAR files with this type of information. However, it is not trivial to link this information to available coordinate data from the PDB for non-backbone atoms due to atom and chain naming differences, as well as sequence numbering changes. Results We here describe the analysis of a consistent set of chemical shift and coordinate data, in which we focus on the relationship between the per-atom solvent accessible surface area (ASA in the reported coordinates and their reported chemical shift value. The data is available online on http://www.ebi.ac.uk/pdbe/docs/NMR/shiftAnalysis/index.html. Conclusion Atoms with zero per-atom ASA have a significantly larger chemical shift dispersion and often have a different chemical shift distribution compared to those that are solvent accessible. With higher per-atom ASA, the chemical shift values also tend towards random coil values. The per-atom ASA, although not the determinant of the chemical shift, thus provides a way to directly correlate chemical shift information to the atomic coordinates.

  14. Applications of Chemical Shift Imaging to Marine Sciences

    Directory of Open Access Journals (Sweden)

    Haakil Lee

    2010-08-01

    Full Text Available The successful applications of magnetic resonance imaging (MRI in medicine are mostly due to the non-invasive and non-destructive nature of MRI techniques. Longitudinal studies of humans and animals are easily accomplished, taking advantage of the fact that MRI does not use harmful radiation that would be needed for plain film radiographic, computerized tomography (CT or positron emission (PET scans. Routine anatomic and functional studies using the strong signal from the most abundant magnetic nucleus, the proton, can also provide metabolic information when combined with in vivo magnetic resonance spectroscopy (MRS. MRS can be performed using either protons or hetero-nuclei (meaning any magnetic nuclei other than protons or 1H including carbon (13C or phosphorus (31P. In vivo MR spectra can be obtained from single region ofinterest (ROI or voxel or multiple ROIs simultaneously using the technique typically called chemical shift imaging (CSI. Here we report applications of CSI to marine samples and describe a technique to study in vivo glycine metabolism in oysters using 13C MRS 12 h after immersion in a sea water chamber dosed with [2-13C]-glycine. This is the first report of 13C CSI in a marine organism.

  15. Deuterium isotope effects on 13C chemical shifts of 10-Hydroxybenzo[h]quinolines

    DEFF Research Database (Denmark)

    Hansen, Poul Erik; Kamounah, Fadhil S.; Gryko, Daniel T.

    2013-01-01

    Deuterium isotope effects on 13C-NMR chemical shifts are investigated in a series of 10-hydroxybenzo[h]quinolines (HBQ’s) The OH proton is deuteriated. The isotope effects on 13C chemical shifts in these hydrogen bonded systems are rather unusual. The formal four-bond effects are found to be nega......Deuterium isotope effects on 13C-NMR chemical shifts are investigated in a series of 10-hydroxybenzo[h]quinolines (HBQ’s) The OH proton is deuteriated. The isotope effects on 13C chemical shifts in these hydrogen bonded systems are rather unusual. The formal four-bond effects are found...

  16. NMR chemical shift as analytical derivative of the Helmholtz free energy

    CERN Document Server

    Heuvel, Willem Van den

    2012-01-01

    We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's theory for closed-shell molecules. The shielding tensor is defined as a second derivative of the Helmholtz free energy of the electron system in equilibrium with the applied magnetic field and the nuclear magnetic moments. This derivative is analytically evaluated and expressed as a sum over states formula. Special consideration is given to a system with an isolated degenerate ground state for which the size of the degeneracy and the composition of the wave functions are arbitrary. In this case the paramagnetic part of the shielding tensor is expressed in terms of the $g$ and $A$ tensors of the EPR spin Hamiltonian of the degenerate state. As an illustration of the proposed theory, we provide an explicit formula for the paramagnetic shift of the central lanthanide ion in endofullerenes Ln@C$_{60}$, with Ln=Ce$^{3+}$, Nd$^{3+}$, Sm$^{3+...

  17. 71Ga Chemical Shielding and Quadrupole Coupling Tensors of the Garnet Y(3)Ga(5)O(12) from Single-Crystal (71)Ga NMR

    DEFF Research Database (Denmark)

    Vosegaard, Thomas; Massiot, Dominique; Gautier, Nathalie

    1997-01-01

    A single-crystal (71)Ga NMR study of the garnet Y(3)Ga(5)O(12) (YGG) has resulted in the determination of the first chemical shielding tensors reported for the (71)Ga quadrupole. The single-crystal spectra are analyzed in terms of the combined effect of quadrupole coupling and chemical shielding ...

  18. A probabilistic model for secondary structure prediction from protein chemical shifts.

    Science.gov (United States)

    Mechelke, Martin; Habeck, Michael

    2013-06-01

    Protein chemical shifts encode detailed structural information that is difficult and computationally costly to describe at a fundamental level. Statistical and machine learning approaches have been used to infer correlations between chemical shifts and secondary structure from experimental chemical shifts. These methods range from simple statistics such as the chemical shift index to complex methods using neural networks. Notwithstanding their higher accuracy, more complex approaches tend to obscure the relationship between secondary structure and chemical shift and often involve many parameters that need to be trained. We present hidden Markov models (HMMs) with Gaussian emission probabilities to model the dependence between protein chemical shifts and secondary structure. The continuous emission probabilities are modeled as conditional probabilities for a given amino acid and secondary structure type. Using these distributions as outputs of first- and second-order HMMs, we achieve a prediction accuracy of 82.3%, which is competitive with existing methods for predicting secondary structure from protein chemical shifts. Incorporation of sequence-based secondary structure prediction into our HMM improves the prediction accuracy to 84.0%. Our findings suggest that an HMM with correlated Gaussian distributions conditioned on the secondary structure provides an adequate generative model of chemical shifts.

  19. Theory of NMR chemical shift in an electronic state with arbitrary degeneracy

    CERN Document Server

    Heuvel, Willem Van den

    2012-01-01

    We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman ($g^{(k)}$) and hyperfine ($A^{(k)}$) tensors, of all ranks $k$ allowed by the size of degeneracy. Contrary to recent proposals [T. O. Pennanen and J. Vaara, Phys. Rev. Lett. 100, 133002 (2008)], our theory is valid in the strong spin-orbit coupling limit. Ab initio calculations for the 4-fold degenerate $\\Gamma_8$ ground state of lanthanide-doped fluorite crystals CaF$_2$:Ln (Ln = Pr$^{2+}$, Nd$^{3+}$, Sm$^{3+}$, and Dy$^{3+}$) show that previously neglected contributions can account for more than 50% of the paramagnetic shift.

  20. Inferential protein structure determination and refinement using fast, electronic structure based backbone amide chemical shift predictions

    CERN Document Server

    Christensen, Anders S

    2015-01-01

    This report covers the development of a new, fast method for calculating the backbone amide proton chemical shifts in proteins. Through quantum chemical calculations, structure-based forudsiglese the chemical shift for amidprotonen in protein has been parameterized. The parameters are then implemented in a computer program called Padawan. The program has since been implemented in protein folding program Phaistos, wherein the method andvendes to de novo folding of the protein structures and to refine the existing protein structures.

  1. Correlation of chemical shifts predicted by molecular dynamics simulations for partially disordered proteins

    Energy Technology Data Exchange (ETDEWEB)

    Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David, E-mail: cowburn@cowburnlab.org, E-mail: David.cowburn@einstein.yu.edu [Albert Einstein College of Medicine of Yeshiva University, Department of Biochemistry (United States)

    2015-01-15

    There has been a longstanding interest in being able to accurately predict NMR chemical shifts from structural data. Recent studies have focused on using molecular dynamics (MD) simulation data as input for improved prediction. Here we examine the accuracy of chemical shift prediction for intein systems, which have regions of intrinsic disorder. We find that using MD simulation data as input for chemical shift prediction does not consistently improve prediction accuracy over use of a static X-ray crystal structure. This appears to result from the complex conformational ensemble of the disordered protein segments. We show that using accelerated molecular dynamics (aMD) simulations improves chemical shift prediction, suggesting that methods which better sample the conformational ensemble like aMD are more appropriate tools for use in chemical shift prediction for proteins with disordered regions. Moreover, our study suggests that data accurately reflecting protein dynamics must be used as input for chemical shift prediction in order to correctly predict chemical shifts in systems with disorder.

  2. A robust algorithm for optimizing protein structures with NMR chemical shifts.

    Science.gov (United States)

    Berjanskii, Mark; Arndt, David; Liang, Yongjie; Wishart, David S

    2015-11-01

    Over the past decade, a number of methods have been developed to determine the approximate structure of proteins using minimal NMR experimental information such as chemical shifts alone, sparse NOEs alone or a combination of comparative modeling data and chemical shifts. However, there have been relatively few methods that allow these approximate models to be substantively refined or improved using the available NMR chemical shift data. Here, we present a novel method, called Chemical Shift driven Genetic Algorithm for biased Molecular Dynamics (CS-GAMDy), for the robust optimization of protein structures using experimental NMR chemical shifts. The method incorporates knowledge-based scoring functions and structural information derived from NMR chemical shifts via a unique combination of multi-objective MD biasing, a genetic algorithm, and the widely used XPLOR molecular modelling language. Using this approach, we demonstrate that CS-GAMDy is able to refine and/or fold models that are as much as 10 Å (RMSD) away from the correct structure using only NMR chemical shift data. CS-GAMDy is also able to refine of a wide range of approximate or mildly erroneous protein structures to more closely match the known/correct structure and the known/correct chemical shifts. We believe CS-GAMDy will allow protein models generated by sparse restraint or chemical-shift-only methods to achieve sufficiently high quality to be considered fully refined and "PDB worthy". The CS-GAMDy algorithm is explained in detail and its performance is compared over a range of refinement scenarios with several commonly used protein structure refinement protocols. The program has been designed to be easily installed and easily used and is available at http://www.gamdy.ca.

  3. Chemical shift assignments of two oleanane triterpenes from Euonymus hederaceus

    Institute of Scientific and Technical Information of China (English)

    HU He-jiao; WANG Kui-wu; WU Bin; SUN Cui-rong; PAN Yuan-jiang

    2005-01-01

    1H-NMR and 13C-NMR assignments of 12-oleanene-3,11-dione (compound 1) were completely described for the first time through conventional 1D NMR and 2D shift-correlated NMR experiments using 1H-1HCOSY, HMQC, HMBC techniques.Based on its NMR data, the assignments of 28-hydroxyolean-12-ene-3,11-dione (compound 2) were partially revised.

  4. Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

    DEFF Research Database (Denmark)

    Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael;

    2013-01-01

    We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...... QM results obtained for a small protein with an RMSD of 0.25 ppm (r = 0.94). ProCS is interfaced with the PHAISTOS protein simulation program and is used to infer statistical protein ensembles that reflect experimentally measured amide proton chemical shift values. Such chemical shift...

  5. PPM-One: a static protein structure based chemical shift predictor

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dawei; Brüschweiler, Rafael, E-mail: bruschweiler.1@osu.edu [The Ohio State University, Campus Chemical Instrument Center (United States)

    2015-07-15

    We mined the most recent editions of the BioMagResDataBank and the protein data bank to parametrize a new empirical knowledge-based chemical shift predictor of protein backbone atoms using either a linear or an artificial neural network model. The resulting chemical shift predictor PPM-One accepts a single static 3D structure as input and emulates the effect of local protein dynamics via interatomic steric contacts. Furthermore, the chemical shift prediction was extended to most side-chain protons and it is found that the prediction accuracy is at a level allowing an independent assessment of stereospecific assignments. For a previously established set of test proteins some overall improvement was achieved over current top-performing chemical shift prediction programs.

  6. Prediction of hydrogen and carbon chemical shifts from RNA using database mining and support vector regression

    Energy Technology Data Exchange (ETDEWEB)

    Brown, Joshua D.; Summers, Michael F. [University of Maryland Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce.johnson@asrc.cuny.edu [University of Maryland Baltimore County, Department of Chemistry and Biochemistry (United States)

    2015-09-15

    The Biological Magnetic Resonance Data Bank (BMRB) contains NMR chemical shift depositions for over 200 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR and {sup 13}C chemical shifts reported for non-exchangeable protons of 187 of these RNAs. Software was developed that downloads BMRB datasets and corresponding PDB structure files, and then generates residue-specific attributes based on the calculated secondary structure. Attributes represent properties present in each sequential stretch of five adjacent residues and include variables such as nucleotide type, base-pair presence and type, and tetraloop types. Attributes and {sup 1}H and {sup 13}C NMR chemical shifts of the central nucleotide are then used as input to train a predictive model using support vector regression. These models can then be used to predict shifts for new sequences. The new software tools, available as stand-alone scripts or integrated into the NMR visualization and analysis program NMRViewJ, should facilitate NMR assignment and/or validation of RNA {sup 1}H and {sup 13}C chemical shifts. In addition, our findings enabled the re-calibration a ring-current shift model using published NMR chemical shifts and high-resolution X-ray structural data as guides.

  7. Chemical shift selective magnetic resonance imaging of the optic nerve in patients with acute optic neuritis

    DEFF Research Database (Denmark)

    Larsson, H B; Thomsen, C; Frederiksen, J;

    1988-01-01

    Optic neuritis is often the first manifestation of multiple sclerosis (MS). Sixteen patients with acute optic neuritis and one patient with benign intracranial hypertension (BIH) were investigated by magnetic resonance imaging, using a chemical shift selective double spin echo sequence. In 3...... were only shown in 3/16 (19%) of the patients with optic neuritis. Nevertheless, the presented chemical shift selective double spin echo sequence may be of great value for detection of retrobulbar lesions....

  8. Chemical shift MRI can aid in the diagnosis of indeterminate skeletal lesions of the spine

    Energy Technology Data Exchange (ETDEWEB)

    Douis, H. [University Hospital Birmingham, Department of Radiology, Birmingham (United Kingdom); Royal Orthopaedic Hospital, Department of Radiology, Birmingham (United Kingdom); Davies, A.M. [Royal Orthopaedic Hospital, Department of Radiology, Birmingham (United Kingdom); Jeys, L. [Royal Orthopaedic Hospital, Department of Orthopaedic Oncology, Birmingham (United Kingdom); Sian, P. [Royal Orthopaedic Hospital, Department of Spinal Surgery and Spinal Oncology, Birmingham (United Kingdom)

    2016-04-15

    To evaluate the role of chemical shift MRI in the characterisation of indeterminate skeletal lesions of the spine as benign or malignant. Fifty-five patients (mean age 54.7 years) with 57 indeterminate skeletal lesions of the spine were included in this retrospective study. In addition to conventional MRI at 3 T which included at least sagittal T1WI and T2WI/STIR sequences, patients underwent chemical shift MRI. A cut-off value with a signal drop-out of 20 % was used to differentiate benign lesions from malignant lesions (signal drop-out <20 % being malignant). There were 45 benign lesions and 12 malignant lesions. Chemical shift imaging correctly diagnosed 33 of 45 lesions as benign and 11 of 12 lesions as malignant. In contrast, there were 12 false positive cases and 1 false negative case based on chemical shift MRI. This yielded a sensitivity of 91.7 %, a specificity of 73.3 %, a negative predictive value of 97.1 %, a positive predictive value of 47.8 % and a diagnostic accuracy of 82.5 %. Chemical shift MRI can aid in the characterisation of indeterminate skeletal lesions of the spine in view of its high sensitivity in diagnosing malignant lesions. Chemical shift MRI can potentially avoid biopsy in a considerable percentage of patients with benign skeletal lesions of the spine. (orig.)

  9. Proton-detected 3D (15)N/(1)H/(1)H isotropic/anisotropic/isotropic chemical shift correlation solid-state NMR at 70kHz MAS.

    Science.gov (United States)

    Pandey, Manoj Kumar; Yarava, Jayasubba Reddy; Zhang, Rongchun; Ramamoorthy, Ayyalusamy; Nishiyama, Yusuke

    2016-01-01

    Chemical shift anisotropy (CSA) tensors offer a wealth of information for structural and dynamics studies of a variety of chemical and biological systems. In particular, CSA of amide protons can provide piercing insights into hydrogen-bonding interactions that vary with the backbone conformation of a protein and dynamics. However, the narrow span of amide proton resonances makes it very difficult to measure (1)H CSAs of proteins even by using the recently proposed 2D (1)H/(1)H anisotropic/isotropic chemical shift (CSA/CS) correlation technique. Such difficulties due to overlapping proton resonances can in general be overcome by utilizing the broad span of isotropic chemical shifts of low-gamma nuclei like (15)N. In this context, we demonstrate a proton-detected 3D (15)N/(1)H/(1)H CS/CSA/CS correlation experiment at fast MAS frequency (70kHz) to measure (1)H CSA values of unresolved amide protons of N-acetyl-(15)N-l-valyl-(15)N-l-leucine (NAVL).

  10. Magnetic couplings in the chemical shift of paramagnetic NMR.

    Science.gov (United States)

    Vaara, Juha; Rouf, Syed Awais; Mareš, Jiří

    2015-10-13

    We apply the Kurland-McGarvey (J. Magn. Reson. 1970, 2, 286) theory for the NMR shielding of paramagnetic molecules, particularly its special case limited to the ground-state multiplet characterized by zero-field splitting (ZFS) interaction of the form S·D·S. The correct formulation for this problem was recently presented by Soncini and Van den Heuvel (J. Chem. Phys. 2013, 138, 054113). With the effective electron spin quantum number S, the theory involves 2S+1 states, of which all but one are low-lying excited states, between which magnetic couplings take place by Zeeman and hyperfine interactions. We investigate these couplings as a function of temperature, focusing on both the high- and low-temperature behaviors. As has been seen in work by others, the full treatment of magnetic couplings is crucial for a realistic description of the temperature behavior of NMR shielding up to normal measurement temperatures. At high temperatures, depending on the magnitude of ZFS, the effect of magnetic couplings diminishes, and the Zeeman and hyperfine interactions become effectively averaged in the thermally occupied states of the multiplet. At still higher temperatures, the ZFS may be omitted altogether, and the shielding properties may be evaluated using a doublet-like formula, with all the 2S+1 states becoming effectively degenerate at the limit of vanishing magnetic field. We demonstrate these features using first-principles calculations of Ni(II), Co(II), Cr(II), and Cr(III) complexes, which have ZFS of different sizes and signs. A non-monotonic inverse temperature dependence of the hyperfine shift is predicted for axially symmetric integer-spin systems with a positive D parameter of ZFS. This is due to the magnetic coupling terms that are proportional to kT at low temperatures, canceling the Curie-type 1/kT prefactor of the hyperfine shielding in this case.

  11. Effect of shifting cultivation on soil physical and chemical properties in Bandarban hill district, Bangladesh

    Institute of Scientific and Technical Information of China (English)

    Khandakar Showkat Osman; M. Jashimuddin; S. M. Sirajul Haque; Sohag Miah

    2013-01-01

    This study reports the effects of shifting cultivation at slashing stage on soil physicochemical properties at Bandarban Sadar Upazila in Chittagong Hill Tracts of Bangladesh. At this initial stage of shifting cultivation no general trend was found for moisture content, maximum water holding capacity, field capacity, dry and moist bulk density, parti-cle density for some chemical properties between shifting cultivated land and forest having similar soil texture. Organic matter was significantly (p≤0.05) lower in 1-year and 3-year shifting cultivated lands and higher in 2-year shifting cultivation than in adjacent natural forest. Significant differences were also found for total N, exchangeable Ca, Mg and K and in CEC as well as for available P. Slashed area showed higher soil pH. Deterioration in land quality starts from burning of slashing materials and continues through subsequent stages of shifting cultivation.

  12. Prediction algorithm for amino acid types with their secondary structure in proteins (PLATON) using chemical shifts.

    Science.gov (United States)

    Labudde, D; Leitner, D; Krüger, M; Oschkinat, H

    2003-01-01

    The algorithm PLATON is able to assign sets of chemical shifts derived from a single residue to amino acid types with its secondary structure (amino acid species). A subsequent ranking procedure using optionally two different penalty functions yields predictions for possible amino acid species for the given set of chemical shifts. This was demonstrated in the case of the alpha-spectrin SH3 domain and applied to 9 further protein data sets taken from the BioMagRes database. A database consisting of reference chemical shift patterns (reference CSPs) was generated from assigned chemical shifts of proteins with known 3D-structure. This reference CSP database is used in our approach for extracting distributions of amino acid types with their most likely secondary structure elements (namely alpha-helix, beta-sheet, and coil) for single amino acids by comparison with query CSPs. Results obtained for the 10 investigated proteins indicates that the percentage of correct amino acid species in the first three positions in the ranking list, ranges from 71.4% to 93.2% for the more favorable penalty function. Where only the top result of the ranking list for these 10 proteins is considered, 36.5% to 83.1% of the amino acid species are correctly predicted. The main advantage of our approach, over other methods that rely on average chemical shift values is the ability to increase database content by incorporating newly derived CSPs, and therefore to improve PLATON's performance over time.

  13. Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

    CERN Document Server

    Christensen, Anders S; Borg, Mikael; Boomsma, Wouter; Lindorff-Larsen, Kresten; Hamelryck, Thomas; Jensen, Jan H

    2013-01-01

    We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level QM results obtained for a small protein with an RMSD of 0.25 ppm (r = 0.94). ProCS is interfaced with the PHAISTOS protein simulation program and is used to infer statistical protein ensembles that reflect experimentally measured amide proton chemical shift values. Such chemical shift-based structural refinements, starting from high-resolution X-ray structures of Protein G, ubiquitin, and SMN Tudor Domain, result in average chemical shifts, hydrogen bond geometries, and trans-hydrogen bond (h3JNC') spin-spin coupling constants that are in excellent agreement with experiment. We show that the structural sensitivity of the QM-based amide proton chemical shift predictions is needed to refine protein structures to this...

  14. From NMR chemical shifts to amino acid types: Investigation of the predictive power carried by nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Marin, Antoine; Malliavin, Therese E. [Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Theorique, CNRS UPR 9080 (France)], E-mail: therese.malliavin@ibpc.fr; Nicolas, Pierre; Delsuc, Marc-Andre [INRA - Domaine de Vilvert, Unite Mathematique Informatique et Genome (France)

    2004-09-15

    An approach to automatic prediction of the amino acid type from NMR chemical shift values of its nuclei is presented here, in the frame of a model to calculate the probability of an amino acid type given the set of chemical shifts. The method relies on systematic use of all chemical shift values contained in the BioMagResBank (BMRB). Two programs were designed, one (BMRB stats) for extracting statistical chemical shift parameters from the BMRB and another one (RESCUE2) for computing the probabilities of each amino acid type, given a set of chemical shifts. The Bayesian prediction scheme presented here is compared to other methods already proposed: PROTYP (Grzesiek and Bax, J. Biomol. NMR, 3, 185-204, 1993) RESCUE (Pons and Delsuc, J. Biomol. NMR, 15, 15-26, 1999) and PLATON (Labudde et al., J. Biomol. NMR, 25, 41-53, 2003) and is found to be more sensitive and more specific. Using this scheme, we tested various sets of nuclei. The two nuclei carrying the most information are C{sub {beta}} and H{sub {beta}}, in agreement with observations made in Grzesiek and Bax, 1993. Based on four nuclei: H{sub {beta}}, C{sub {beta}}, C{sub {alpha}} and C', it is possible to increase correct predictions to a rate of more than 75%. Taking into account the correlations between the nuclei chemical shifts has only a slight impact on the percentage of correct predictions: indeed, the largest correlation coefficients display similar features on all amino acids.

  15. Deuterium isotope effects on 13C chemical shifts of negatively charged NH.N systems

    DEFF Research Database (Denmark)

    Hansen, Poul Erik; Pietrzak, Mariusz; Grech, Eugeniusz

    2013-01-01

    Deuterium isotope effects on 13C chemical shifts are investigated in anions of 1,8-bis(4-toluenesulphonamido)naphthalenes together with N,N-(naphthalene-1,8-diyl)bis(2,2,2-trifluoracetamide) all with bis(1,8-dimethylamino)napthaleneH+ as counter ion. These compounds represent both “static......” and equilibrium cases. NMR assignments of the former have been revised. The NH proton is deuteriated. The isotope effects on 13C chemical shifts are rather unusual in these strongly hydrogen bonded systems between a NH and a negatively charged nitrogen atom. The formal four-bond effects are found to be negative...

  16. Protein Structure Validation and Refinement Using Chemical Shifts Derived from Quantum Mechanics

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen

    In this thesis, my work involving dierent aspects of protein structure determination by computer modeling is presented. Determination of several protein's native fold were carried out with Markov chain Monte Carlo simulations in the PHAISTOS protein structure simulation framework, utilizing...... to within 3 A. Furthermore, a fast quantum mechanics based chemical shift predictor was developed together with methodology for using chemical shifts in structure simulations. The developed predictor was used for renement of several protein structures and for reducing the computational cost of quantum...

  17. Ontogenetic shift in response to prey-derived chemical cues in prairie rattlesnakes Crotalus viridis viridis

    Institute of Scientific and Technical Information of China (English)

    Anthony J.SAVIOLA; David CHISZAR; Stephen P.MACKESSY

    2012-01-01

    Snakes often have specialized diets that undergo a shift from one prey type to another depending on the life stage of the snake.Crotalus viridis viridis (prairie rattlesnake) takes different prey at different life stages,and neonates typically prey on ectotherms,while adults feed almost entirely on small endotherms.We hypothesized that elevated rates of tongue flicking to chemical stimuli should correlate with particular prey consumed,and that this response shifts from one prey type to another as individuals age.To examine if an ontogenetic shift in response to chemical cues occurred,we recorded the rate of tongue flicking for 25 neonate,20 subadult,and 20 adult (average SVL=280.9,552,789.5 mm,respectively) wild-caught C.v.viridis to chemical stimuli presented on a cotton-tipped applicator; water-soluble cues from two ectotherms (prairie lizard,Sceloporus undulatus,and house gecko,Hemidactylusfrenatus),two endotherms (deer mouse,Peromyscus maniculatus and lab mouse,Mus musculus),and water controls were used.Neonates tongue flicked significantly more to chemical cues of their common prey,S.undulatus,than to all other chemical cues; however,the response to this lizard's chemical cues decreased in adult rattlesnakes.Subadults tongue flicked with a higher rate of tongue flicking to both S.undulatus and P.maniculatus than to all other treatments,and adults tongue flicked significantly more to P.maniculatus than to all other chemical cues.In addition,all three sub-classes demonstrated a greater response for natural prey chemical cues over chemical stimuli of prey not encountered in the wild (M.musculus and H.frenatus).This shift in chemosensory response correlated with the previously described ontogenetic shifts in C.v.viridis diet.Because many vipers show a similar ontogenetic shift in diet and venom composition,we suggest that this shift in prey cue discrimination is likely a general phenomenon among viperid snakes.

  18. Energy gap in tunneling spectroscopy: effect of the chemical potential shift

    Science.gov (United States)

    Fedotov, N. I.; Zaitsev-Zotov, S. V.

    2016-12-01

    We study the effect of a shift of the chemical potential level on the tunneling conductance spectra. In the systems with gapped energy spectra, significant chemical-potential dependent distortions of the differential tunneling conductance curves, dI/dV, arise in the gap region. An expression is derived for the correction of the dI/dV, which in a number of cases was found to be large. The sign of the correction depends on the chemical potential level position with respect to the gap. The correction of the dI/dV associated with the chemical potential shift has a nearly linear dependence on the tip-sample separation z and vanishes at z → 0.

  19. Sequence correction of random coil chemical shifts: correlation between neighbor correction factors and changes in the Ramachandran distribution

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Poulsen, Flemming Martin

    2011-01-01

    Random coil chemical shifts are necessary for secondary chemical shift analysis, which is the main NMR method for identification of secondary structure in proteins. One of the largest challenges in the determination of random coil chemical shifts is accounting for the effect of neighboring residues....... The contributions from the neighboring residues are typically removed by using neighbor correction factors determined based on each residue's effect on glycine chemical shifts. Due to its unusual conformational freedom, glycine may be particularly unrepresentative for the remaining residue types. In this study, we...... in the conformational ensemble are an important source of neighbor effects in disordered proteins. Glutamine derived random coil chemical shifts and correction factors modestly improve our ability to predict (13)C chemical shifts of intrinsically disordered proteins compared to existing datasets, and may thus improve...

  20. Using NMR chemical shifts to calculate the propensity for structural order and disorder in proteins

    NARCIS (Netherlands)

    Tamiola, Kamil; Mulder, Frans A. A.

    2012-01-01

    NMR spectroscopy offers the unique possibility to relate the structural propensities of disordered proteins and loop segments of folded peptides to biological function and aggregation behaviour. Backbone chemical shifts are ideally suited for this task, provided that appropriate reference data are a

  1. Isotope effects on chemical shifts in the study of intramolecular hydrogen bonds

    DEFF Research Database (Denmark)

    Hansen, Poul Erik

    2015-01-01

    The paper deals with the use of isotope effects on chemical shifts in characterizing intramolecular hydrogen bonds. Both so-called resonance-assisted (RAHB) and non-RAHB systems are treated. The importance of RAHB will be discussed. Another very important issue is the borderline between “static” ...

  2. Can the current density map topology be extracted from the nucleus independent chemical shifts?

    NARCIS (Netherlands)

    Van Damme, Sofie; Acke, Guillaume; Havenith, Remco W. A.; Bultinck, Patrick

    2016-01-01

    Aromatic compounds are characterised by the presence of a ring current when in a magnetic field. As a consequence, current density maps are used to assess (the degree of) aromaticity of a compound. However, often a more discrete set of so-called Nucleus Independent Chemical Shift (NICS) values is us

  3. Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum

    Science.gov (United States)

    Pritchard, Benjamin P.; Simpson, Scott; Zurek, Eva; Autschbach, Jochen

    2014-01-01

    A computational experiment investigating the [superscript 1]H and [superscript 13]C nuclear magnetic resonance (NMR) chemical shifts of molecules with unpaired electrons has been developed and implemented. This experiment is appropriate for an upper-level undergraduate laboratory course in computational, physical, or inorganic chemistry. The…

  4. The statistical shift of the chemical potential causing anomalous conductivity in hydrogenated microcrystalline silicon

    NARCIS (Netherlands)

    Lof, R.W.; Schropp, R.E.I.

    2010-01-01

    The behavior of the electrical conductivity in hydrogenated microcrystalline silicon (μ c-Si:H) that is frequently observed is explained by considering the statistical shift in the chemical potential as a function of the crystalline fraction (Xc), the dangling bond density (N db), and the doping den

  5. Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics

    DEFF Research Database (Denmark)

    Christensen, Anders Steen; Linnet, Troels Emtekær; Borg, Mikael;

    2013-01-01

    We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...

  6. Density functional theory investigation of hydrogen bonding effects on the oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors of anhydrous chitosan crystalline structure.

    Science.gov (United States)

    Esrafili, Mehdi D; Elmi, Fatemeh; Hadipour, Nasser L

    2007-02-08

    A systematic computational investigation was carried out to characterize the 17O, 14N and 2H electric field gradient, EFG, as well as 17O, 15N, 13C and 1H chemical shielding tensors in the anhydrous chitosan crystalline structure. To include the hydrogen-bonding effects in the calculations, the most probable interacting molecules with the target molecule in the crystalline phase were considered through a hexameric cluster. The computations were performed with the B3LYP method and 6-311++G(d,p) and 6-31++G(d,p) standard basis sets using the Gaussian 98 suite of programs. Calculated EFG and chemical shielding tensors were used to evaluate the 17O, 14N and 2H nuclear quadrupole resonance, NQR, and 17O, 15N, 13C and 1H nuclear magnetic resonance, NMR, parameters in the hexameric cluster, which are in good agreement with the available experimental data. The difference between the calculated NQR and NMR parameters of the monomer and hexamer cluster shows how much hydrogen bonding interactions affect the EFG and chemical shielding tensors of each nucleus. These results indicate that both O(3)-H(33)...O(5-3) and N-H(22)...O(6-4) hydrogen bonding have a major influence on NQR and NMR parameters. Also, the quantum chemical calculations indicate that the intra- and intermolecular hydrogen bonding interactions play an essential role in determining the relative orientation of EFG and chemical shielding principal components in the molecular frame axes.

  7. Magnetic Shift of the Chemical Freeze-out and Electric Charge Fluctuations

    Science.gov (United States)

    Fukushima, Kenji; Hidaka, Yoshimasa

    2016-09-01

    We discuss the effect of a strong magnetic field on the chemical freeze-out points in ultrarelativistic heavy-ion collisions. As a result of inverse magnetic catalysis or magnetic inhibition, the crossover onset to hot and dense matter out of quarks and gluons should be shifted to a lower temperature. To quantify this shift we employ the hadron resonance gas model and an empirical condition for the chemical freeze-out. We point out that the charged particle abundances are significantly affected by the magnetic field so that the electric charge fluctuation is largely enhanced, especially at high baryon density. The charge conservation partially cancels the enhancement, but our calculation shows that the electric charge fluctuation could serve as a magnetometer. We find that the fluctuation exhibits a crossover behavior rapidly increased for e B ≳(0.4 GeV )2, while the charge chemical potential has smoother behavior with an increasing magnetic field.

  8. Protein structural information derived from NMR chemical shift with the neural network program TALOS-N.

    Science.gov (United States)

    Shen, Yang; Bax, Ad

    2015-01-01

    Chemical shifts are obtained at the first stage of any protein structural study by NMR spectroscopy. Chemical shifts are known to be impacted by a wide range of structural factors, and the artificial neural network based TALOS-N program has been trained to extract backbone and side-chain torsion angles from (1)H, (15)N, and (13)C shifts. The program is quite robust and typically yields backbone torsion angles for more than 90 % of the residues and side-chain χ 1 rotamer information for about half of these, in addition to reliably predicting secondary structure. The use of TALOS-N is illustrated for the protein DinI, and torsion angles obtained by TALOS-N analysis from the measured chemical shifts of its backbone and (13)C(β) nuclei are compared to those seen in a prior, experimentally determined structure. The program is also particularly useful for generating torsion angle restraints, which then can be used during standard NMR protein structure calculations.

  9. Stereoelectronic effects on 1H nuclear magnetic resonance chemical shifts in methoxybenzenes

    DEFF Research Database (Denmark)

    Lambert, Maja; Olsen, Lars; Jaroszewski, Jerzy W

    2006-01-01

    the Ar-OCH3 torsion out of the ring plane, resulting in large stereoelectronic effects on the chemical shift of Hpara. Conformational searches and geometry optimizations for 3-16 at the B3LYP/6-31G** level, followed by B3LYP/6-311++G(2d,2p) calculations for all low-energy conformers, gave excellent......Investigation of all O-methyl ethers of 1,2,3-benzenetriol and 4-methyl-1,2,3-benzenetriol (3-16) by 1H NMR spectroscopy and density-functional calculations disclosed practically useful conformational effects on 1H NMR chemical shifts in the aromatic ring. While the conversion of phenol (2......) to anisole (1) causes only small positive changes of 1H NMR chemical shifts (Delta delta Hmeta > Hpara, the experimental O-methylation induced shifts in ortho-disubstituted phenols are largest for Hpara, Delta delta equals; 0.19 +/- 0.02 ppm (n = 11...

  10. Semi-empirical refinements of crystal structures using (17)O quadrupolar-coupling tensors.

    Science.gov (United States)

    Holmes, Sean T; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

    2017-02-14

    We demonstrate a modification of Grimme's two-parameter empirical dispersion force field (referred to as the PW91-D2* method), in which the damping function has been optimized to yield geometries that result in predictions of the principal values of (17)O quadrupolar-coupling tensors that are systematically in close agreement with experiment. The predictions of (17)O quadrupolar-coupling tensors using PW91-D2*-refined structures yield a root-mean-square deviation (RMSD) (0.28 MHz) for twenty-two crystalline systems that is smaller than the RMSD for predictions based on X-ray diffraction structures (0.58 MHz) or on structures refined with PW91 (0.53 MHz). In addition, (13)C, (15)N, and (17)O chemical-shift tensors and (35)Cl quadrupolar-coupling tensors determined with PW91-D2*-refined structures are compared to the experiment. Errors in the prediction of chemical-shift tensors and quadrupolar-coupling tensors are, in these cases, substantially lowered, as compared to predictions based on PW91-refined structures. With this PW91-D2*-based method, analysis of 42 (17)O chemical-shift-tensor principal components gives a RMSD of only 18.3 ppm, whereas calculations on unrefined X-ray structures give a RMSD of 39.6 ppm and calculations of PW91-refined structures give an RMSD of 24.3 ppm. A similar analysis of (35)Cl quadrupolar-coupling tensor principal components gives a RMSD of 1.45 MHz for the unrefined X-ray structures, 1.62 MHz for PW91-refined structures, and 0.59 MHz for the PW91-D2*-refined structures.

  11. Two-Dimensional Proton Chemical-Shift Imaging of Human Muscle Metabolites

    Science.gov (United States)

    Hu, Jiani; Willcott, M. Robert; Moore, Gregory J.

    1997-06-01

    Large lipid signals and strong susceptibility gradients introduced by muscle-bone interfaces represent major technical challenges forin vivoproton MRS of human muscle. Here, the demonstration of two-dimensional proton chemical-shift imaging of human muscle metabolites is presented. This technique utilizes a chemical-shift-selective method for water and lipid suppression and automatic shimming for optimal homogeneity of the magnetic field. The 2D1H CSI technique described facilitates the acquisition of high-spatial-resolution spectra, and allows one to acquire data from multiple muscle groups in a single experiment. A preliminary investigation utilizing this technique in healthy adult males (n= 4) revealed a highly significant difference in the ratio of the creatine to trimethylamine resonance between the fast and slow twitch muscle groups examined. The technique is robust, can be implemented on a commercial scanner with relative ease, and should prove to be a useful tool for both clinical and basic investigators.

  12. Modeling proteins using a super-secondary structure library and NMR chemical shift information.

    Science.gov (United States)

    Menon, Vilas; Vallat, Brinda K; Dybas, Joseph M; Fiser, Andras

    2013-06-04

    A remaining challenge in protein modeling is to predict structures for sequences with no sequence similarity to any experimentally solved structure. Based on earlier observations, the library of protein backbone supersecondary structure motifs (Smotifs) saturated about a decade ago. Therefore, it should be possible to build any structure from a combination of existing Smotifs with the help of limited experimental data that are sufficient to relate the backbone conformations of Smotifs between target proteins and known structures. Here, we present a hybrid modeling algorithm that relies on an exhaustive Smotif library and on nuclear magnetic resonance chemical shift patterns without any input of primary sequence information. In a test of 102 proteins, the algorithm delivered 90 homology-model-quality models, among them 24 high-quality ones, and a topologically correct solution for almost all cases. The current approach opens a venue to address the modeling of larger protein structures for which chemical shifts are available.

  13. PACSY, a relational database management system for protein structure and chemical shift analysis.

    Science.gov (United States)

    Lee, Woonghee; Yu, Wookyung; Kim, Suhkmann; Chang, Iksoo; Lee, Weontae; Markley, John L

    2012-10-01

    PACSY (Protein structure And Chemical Shift NMR spectroscopY) is a relational database management system that integrates information from the Protein Data Bank, the Biological Magnetic Resonance Data Bank, and the Structural Classification of Proteins database. PACSY provides three-dimensional coordinates and chemical shifts of atoms along with derived information such as torsion angles, solvent accessible surface areas, and hydrophobicity scales. PACSY consists of six relational table types linked to one another for coherence by key identification numbers. Database queries are enabled by advanced search functions supported by an RDBMS server such as MySQL or PostgreSQL. PACSY enables users to search for combinations of information from different database sources in support of their research. Two software packages, PACSY Maker for database creation and PACSY Analyzer for database analysis, are available from http://pacsy.nmrfam.wisc.edu.

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

    Directory of Open Access Journals (Sweden)

    Karl-Heinz Böhm

    2014-04-01

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

  15. First-principles calculation of core-level binding energy shift in surface chemical processes

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    Combined with third generation synchrotron radiation light sources, X-ray photoelectron spectroscopy (XPS) with higher energy resolution, brilliance, enhanced surface sensitivity and photoemission cross section in real time found extensive applications in solid-gas interface chemistry. This paper reports the calculation of the core-level binding energy shifts (CLS) using the first-principles density functional theory. The interplay between the CLS calculations and XPS measurements to uncover the structures, adsorption sites and chemical reactions in complex surface chemical processes are highlight. Its application on clean low index (111) and vicinal transition metal surfaces, molecular adsorption in terms of sites and configuration, and reaction kinetics are domonstrated.

  16. Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift

    Indian Academy of Sciences (India)

    M Elango; R Parthasarathi; G Karthik Narayanan; A Md Sabeelullah; U Sarkar; N S Venkatasubramaniyan; V Subramanian; P K Chattaraj

    2005-01-01

    Inter-relationships between the electrophilicity index (), Hammett constant (ó) and nucleusindependent chemical shift (NICS (1) - NICS value one å ngstrom above the ring centre) have been investigated for a series of meta- and para-substituted benzoic acids. Good linear relationships between Hammett constant vs electrophilicity and Hammett constant vs NICS (1) values have been observed. However, the variation of NICS (1) against shows only a low correlation coefficient.

  17. Crime Scene Investigation: Clinical Application of Chemical Shift Imaging as a Problem Solving Tool

    Science.gov (United States)

    2016-02-26

    MDW/SGVU SUBJECT: Professional Presentation Approva l 26 FEB 2016 1. Your paper, entitled Crime Scene Investigation: Clinical Aoolication of...or technical information as a publication/presentation, a new 59 MDW Form 3039 must be submitted for review and approval.] Crime Scene Investiga...tion: Clinical Application of Chemical Shift Imaging as a Problem Solving Tool 1. TITLE OF MATERIAL TO BE PUBLISHED OR PRESENTED Crime Scene

  18. Chemical shift selective magnetic resonance imaging of the optic nerve in patients with acute optic neuritis

    Energy Technology Data Exchange (ETDEWEB)

    Larsson, H.B.W.; Thomsen, C.; Frederiksen, J.; Henriksen, O.; Olesen, J.

    Optic neuritis is often the first manifestion of multiple sclerosis (MS). Sixteen patients with acute optic neuritis and one patient with benign intracranial hypertension (BIH) were investigated by magnetic resonance imaging, using a chemical shift selective double spin echo sequence. In 3 of the 16 patients, abnormalities were seen. In one patient with bilateral symptoms, signal hyperintensity and swelling of the right side of the chiasm were found. In another patient the optic nerve was found diffusely enlarged with only a marginally increased signal in the second echo. In the third patient an area of signal hyperintensity and swelling was seen in the left optic nerve. In the patient with BIH the subarachnoid space which surrounds the optic nerves was enlarged. Even using this refined pulse sequence, avoiding the major artefact in imaging the optic nerve, the chemical shift artefact, lesions were only shown in 3/16 (19%) of the patients with optic neuritis. Nevertheless, the presented chemical shift selective double spin echo sequence may be of great value for detection of retrobulbar lesions.

  19. Substituent effects in the 13C NMR chemical shifts of alpha-mono-substituted acetonitriles.

    Science.gov (United States)

    Reis, Adriana K C A; Rittner, Roberto

    2007-03-01

    13C chemical shifts empirical calculations, through a very simple additivity relationship, for the alpha-methylene carbon of some alpha-mono-substituted acetonitriles, Y-CH(2)-CN (Y=H, F, Cl, Br, I, OMe, OEt, SMe, SEt, NMe(2), NEt(2), Me and Et), lead to similar, or even better, results in comparison to the reported values obtained through Quantum Mechanics methods. The observed deviations, for some substituents, are very similar for both approaches. This divergence between experimental and calculated, either empirically or theoretically, values are smaller than for the corresponding acetones, amides, acetic acids and methyl esters, which had been named non-additivity effects (or intramolecular interaction chemical shifts, ICS) and attributed to some orbital interactions. Here, these orbital interactions do not seem to be the main reason for the non-additivity effects in the empirical calculations, which must be due solely to the magnetic anisotropy of the heavy atom present in the substituent. These deviations, which were also observed in the theoretical calculations, were attributed in that case to the non-inclusion of relativistic effects and spin-orbit coupling in the Hamiltonian. Some divergence is also observed for the cyano carbon chemical shifts, probably due to the same reasons.

  20. Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria

    OpenAIRE

    2015-01-01

    We have determined refined multidimensional chemical shift ranges for intra-residue correlations ([superscript 13]C–[superscript 13]C, [superscript 15]N–[superscript 13]C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 [superscript 13]C chemical shifts and >3 million chemical...

  1. Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria

    Energy Technology Data Exchange (ETDEWEB)

    Fritzsching, Keith J., E-mail: kfritzsc@brandeis.edu [Brandeis University, Department of Chemistry (United States); Hong, Mei [Massachusetts Institute of Technology, Department of Chemistry (United States); Schmidt-Rohr, Klaus, E-mail: srohr@brandeis.edu [Brandeis University, Department of Chemistry (United States)

    2016-02-15

    We have determined refined multidimensional chemical shift ranges for intra-residue correlations ({sup 13}C–{sup 13}C, {sup 15}N–{sup 13}C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 {sup 13}C chemical shifts and >3 million chemical shifts in total); these data were originally derived from the Biological Magnetic Resonance Data Bank. Using relatively simple non-parametric statistics to find peak maxima in the distributions of helix, sheet, coil and turn chemical shifts, and without the use of limited “hand-picked” data sets, we show that ∼94 % of the {sup 13}C NMR data and almost all {sup 15}N data are quite accurately referenced and assigned, with smaller standard deviations (0.2 and 0.8 ppm, respectively) than recognized previously. On the other hand, approximately 6 % of the {sup 13}C chemical shift data in the PACSY database are shown to be clearly misreferenced, mostly by ca. −2.4 ppm. The removal of the misreferenced data and other outliers by this purging by intrinsic quality criteria (PIQC) allows for reliable identification of secondary maxima in the two-dimensional chemical-shift distributions already pre-separated by secondary structure. We demonstrate that some of these correspond to specific regions in the Ramachandran plot, including left-handed helix dihedral angles, reflect unusual hydrogen bonding, or are due to the influence of a following proline residue. With appropriate smoothing, significantly more tightly defined chemical shift ranges are obtained for each amino acid type in the different secondary structures. These chemical shift ranges, which may be defined at any statistical threshold, can be used for amino-acid type assignment and secondary-structure analysis of chemical shifts from intra

  2. Conformationally selective multidimensional chemical shift ranges in proteins from a PACSY database purged using intrinsic quality criteria.

    Science.gov (United States)

    Fritzsching, Keith J; Hong, Mei; Schmidt-Rohr, Klaus

    2016-02-01

    We have determined refined multidimensional chemical shift ranges for intra-residue correlations ((13)C-(13)C, (15)N-(13)C, etc.) in proteins, which can be used to gain type-assignment and/or secondary-structure information from experimental NMR spectra. The chemical-shift ranges are the result of a statistical analysis of the PACSY database of >3000 proteins with 3D structures (1,200,207 (13)C chemical shifts and >3 million chemical shifts in total); these data were originally derived from the Biological Magnetic Resonance Data Bank. Using relatively simple non-parametric statistics to find peak maxima in the distributions of helix, sheet, coil and turn chemical shifts, and without the use of limited "hand-picked" data sets, we show that ~94% of the (13)C NMR data and almost all (15)N data are quite accurately referenced and assigned, with smaller standard deviations (0.2 and 0.8 ppm, respectively) than recognized previously. On the other hand, approximately 6% of the (13)C chemical shift data in the PACSY database are shown to be clearly misreferenced, mostly by ca. -2.4 ppm. The removal of the misreferenced data and other outliers by this purging by intrinsic quality criteria (PIQC) allows for reliable identification of secondary maxima in the two-dimensional chemical-shift distributions already pre-separated by secondary structure. We demonstrate that some of these correspond to specific regions in the Ramachandran plot, including left-handed helix dihedral angles, reflect unusual hydrogen bonding, or are due to the influence of a following proline residue. With appropriate smoothing, significantly more tightly defined chemical shift ranges are obtained for each amino acid type in the different secondary structures. These chemical shift ranges, which may be defined at any statistical threshold, can be used for amino-acid type assignment and secondary-structure analysis of chemical shifts from intra-residue cross peaks by inspection or by using a provided

  3. DFT calculations of 1H and 13C NMR chemical shifts in transition metal hydrides.

    Science.gov (United States)

    del Rosal, I; Maron, L; Poteau, R; Jolibois, F

    2008-08-14

    Transition metal hydrides are of great interest in chemistry because of their reactivity and their potential use as catalysts for hydrogenation. Among other available techniques, structural properties in transition metal (TM) complexes are often probed by NMR spectroscopy. In this paper we will show that it is possible to establish a viable methodological strategy in the context of density functional theory, that allows the determination of 1H NMR chemical shifts of hydride ligands attached to transition metal atoms in mononuclear systems and clusters with good accuracy with respect to experiment. 13C chemical shifts have also been considered in some cases. We have studied mononuclear ruthenium complexes such as Ru(L)(H)(dppm)2 with L = H or Cl, cationic complex [Ru(H)(H2O)(dppm)2]+ and Ru(H)2(dppm)(PPh3)2, in which hydride ligands are characterized by a negative 1H NMR chemical shift. For these complexes all calculations are in relatively good agreement compared to experimental data with errors not exceeding 20% except for the hydrogen atom in Ru(H)2(dppm)(PPh3)2. For this last complex, the relative error increases to 30%, probably owing to the necessity to take into account dynamical effects of phenyl groups. Carbonyl ligands are often encountered in coordination chemistry. Specific issues arise when calculating 1H or 13C NMR chemical shifts in TM carbonyl complexes. Indeed, while errors of 10 to 20% with respect to experiment are often considered good in the framework of density functional theory, this difference in the case of mononuclear carbonyl complexes culminates to 80%: results obtained with all-electron calculations are overall in very satisfactory agreement with experiment, the error in this case does not exceed 11% contrary to effective core potentials (ECPs) calculations which yield errors always larger than 20%. We conclude that for carbonyl groups the use of ECPs is not recommended, although their use could save time for very large systems, for

  4. Complete (1)H and (13)C NMR chemical shift assignments of mono-, di-, and trisaccharides as basis for NMR chemical shift predictions of polysaccharides using the computer program casper.

    Science.gov (United States)

    Roslund, Mattias U; Säwén, Elin; Landström, Jens; Rönnols, Jerk; Jonsson, K Hanna M; Lundborg, Magnus; Svensson, Mona V; Widmalm, Göran

    2011-08-16

    The computer program casper uses (1)H and (13)C NMR chemical shift data of mono- to trisaccharides for the prediction of chemical shifts of oligo- and polysaccharides. In order to improve the quality of these predictions the (1)H and (13)C, as well as (31)P when applicable, NMR chemical shifts of 30 mono-, di-, and trisaccharides were assigned. The reducing sugars gave two distinct sets of NMR resonances due to the α- and β-anomeric forms. In total 35 (1)H and (13)C NMR chemical shift data sets were obtained from the oligosaccharides. One- and two-dimensional NMR experiments were used for the chemical shift assignments and special techniques were employed in some cases such as 2D (1)H,(13)C-HSQC Hadamard Transform methodology which was acquired approximately 45 times faster than a regular t(1) incremented (1)H,(13)C-HSQC experiment and a 1D (1)H,(1)H-CSSF-TOCSY experiment which was able to distinguish spin-systems in which the target protons were only 3.3Hz apart. The (1)H NMR chemical shifts were subsequently refined using total line-shape analysis with the PERCH NMR software. The acquired NMR data were then utilized in the casper program (http://www.casper.organ.su.se/casper/) for NMR chemical shift predictions of the O-antigen polysaccharides from Klebsiella O5, Shigella flexneri serotype X, and Salmonella arizonae O62. The data were compared to experimental data of the polysaccharides from the two former strains and the lipopolysaccharide of the latter strain showing excellent agreement between predicted and experimental (1)H and (13)C NMR chemical shifts.

  5. Parameter-free calculation of K alpha chemical shifts for Al, Si, and Ge oxides

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper

    2001-01-01

    The chemical shifts of the K alpha radiation line from Al, Si, and Ge ions between their elemental and oxide forms are calculated within the framework of density functional theory using ultrasoft pseudopotentials. It is demonstrated that this theoretical approach yields quantitatively accurate...... results fur the systems investigated, provided that relaxations of the valence electrons upon the core-hole transition are properly accounted for. Therefore, such calculations provide a powerful tool for identification of impurity states based on x-ray fluorescence data. Results for an Al impurity...

  6. NMR Chemical Shift Ranges of Urine Metabolites in Various Organic Solvents

    Directory of Open Access Journals (Sweden)

    Benjamin Görling

    2016-09-01

    Full Text Available Signal stability is essential for reliable multivariate data analysis. Urine samples show strong variance in signal positions due to inter patient differences. Here we study the exchange of the solvent of a defined urine matrix and how it affects signal and integral stability of the urinary metabolites by NMR spectroscopy. The exchange solvents were methanol, acetonitrile, dimethyl sulfoxide, chloroform, acetone, dichloromethane, and dimethyl formamide. Some of these solvents showed promising results with a single batch of urine. To evaluate further differences between urine samples, various acid, base, and salt solutions were added in a defined way mimicking to some extent inter human differences. Corresponding chemical shift changes were monitored.

  7. NMR Chemical Shift Ranges of Urine Metabolites in Various Organic Solvents

    Science.gov (United States)

    Görling, Benjamin; Bräse, Stefan; Luy, Burkhard

    2016-01-01

    Signal stability is essential for reliable multivariate data analysis. Urine samples show strong variance in signal positions due to inter patient differences. Here we study the exchange of the solvent of a defined urine matrix and how it affects signal and integral stability of the urinary metabolites by NMR spectroscopy. The exchange solvents were methanol, acetonitrile, dimethyl sulfoxide, chloroform, acetone, dichloromethane, and dimethyl formamide. Some of these solvents showed promising results with a single batch of urine. To evaluate further differences between urine samples, various acid, base, and salt solutions were added in a defined way mimicking to some extent inter human differences. Corresponding chemical shift changes were monitored. PMID:27598217

  8. Three model space experiments on chemical reactions. [Gibbs adsorption, equilibrium shift and electrodeposition

    Science.gov (United States)

    Grodzka, P.; Facemire, B.

    1977-01-01

    Three investigations conducted aboard Skylab IV and Apollo-Soyuz involved phenomena that are of interest to the biochemistry community. The formaldehyde clock reaction and the equilibrium shift reaction experiments conducted aboard Apollo Soyuz demonstrate the effect of low-g foams or air/liquid dispersions on reaction rate and chemical equilibrium. The electrodeposition reaction experiment conducted aboard Skylab IV demonstrate the effect of a low-g environment on an electrochemical displacement reaction. The implications of the three space experiments for various applications are considered.

  9. Optimal voxel size for measuring global gray and white matter proton metabolite concentrations using chemical shift imaging

    DEFF Research Database (Denmark)

    Hanson, Lars Peter Grüner; Adalsteinsson, E; Pfefferbaum, A;

    2000-01-01

    Quantification of gray and white matter levels of spectroscopically visible metabolites can provide important insights into brain development and pathological conditions. Chemical shift imaging offers a gain in efficiency for estimation of global gray and white matter metabolite concentrations...

  10. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set.

    Science.gov (United States)

    Paschoal, D; Guerra, C Fonseca; de Oliveira, M A L; Ramalho, T C; Dos Santos, H F

    2016-10-01

    Predicting NMR properties is a valuable tool to assist the experimentalists in the characterization of molecular structure. For heavy metals, such as Pt-195, only a few computational protocols are available. In the present contribution, all-electron Gaussian basis sets, suitable to calculate the Pt-195 NMR chemical shift, are presented for Pt and all elements commonly found as Pt-ligands. The new basis sets identified as NMR-DKH were partially contracted as a triple-zeta doubly polarized scheme with all coefficients obtained from a Douglas-Kroll-Hess (DKH) second-order scalar relativistic calculation. The Pt-195 chemical shift was predicted through empirical models fitted to reproduce experimental data for a set of 183 Pt(II) complexes which NMR sign ranges from -1000 to -6000 ppm. Furthermore, the models were validated using a new set of 75 Pt(II) complexes, not included in the descriptive set. The models were constructed using non-relativistic Hamiltonian at density functional theory (DFT-PBEPBE) level with NMR-DKH basis set for all atoms. For the best model, the mean absolute deviation (MAD) and the mean relative deviation (MRD) were 150 ppm and 6%, respectively, for the validation set (75 Pt-complexes) and 168 ppm (MAD) and 5% (MRD) for all 258 Pt(II) complexes. These results were comparable with relativistic DFT calculation, 200 ppm (MAD) and 6% (MRD). © 2016 Wiley Periodicals, Inc.

  11. 125Te NMR chemical-shift trends in PbTe–GeTe and PbTe–SnTe alloys

    Energy Technology Data Exchange (ETDEWEB)

    Njegic, Bosiljka [Ames Laboratory; Levin, Evgenii M. [Ames Laboratory; Schmidt-Rohr, Klaus [Ames Laboratory

    2013-10-08

    Complex tellurides, such as doped PbTe, GeTe, and their alloys, are among the best thermoelectric materials. Knowledge of the change in 125Te NMR chemical shift due to bonding to dopant or “solute” atoms is useful for determination of phase composition, peak assignment, and analysis of local bonding. We have measured the 125Te NMR chemical shifts in PbTe-based alloys, Pb1-xGexTe and Pb1-xSnxTe, which have a rocksalt-like structure, and analyzed their trends. For low x, several peaks are resolved in the 22-kHz MAS 125Te NMR spectra. A simple linear trend in chemical shifts with the number of Pb neighbors is observed. No evidence of a proposed ferroelectric displacement of Ge atoms in a cubic PbTe matrix is detected at low Ge concentrations. The observed chemical shift trends are compared with the results of DFT calculations, which confirm the linear dependence on the composition of the first-neighbor shell. The data enable determination of the composition of various phases in multiphase telluride materials. They also provide estimates of the 125Te chemical shifts of GeTe and SnTe (+970 and +400±150 ppm, respectively, from PbTe), which are otherwise difficult to access due to Knight shifts of many hundreds of ppm in neat GeTe and SnTe.

  12. 125Te NMR chemical-shift trends in PbTe-GeTe and PbTe-SnTe alloys.

    Science.gov (United States)

    Njegic, B; Levin, E M; Schmidt-Rohr, K

    2013-01-01

    Complex tellurides, such as doped PbTe, GeTe, and their alloys, are among the best thermoelectric materials. Knowledge of the change in (125)Te NMR chemical shift due to bonding to dopant or "solute" atoms is useful for determination of phase composition, peak assignment, and analysis of local bonding. We have measured the (125)Te NMR chemical shifts in PbTe-based alloys, Pb1-xGexTe and Pb1-xSnxTe, which have a rocksalt-like structure, and analyzed their trends. For low x, several peaks are resolved in the 22-kHz MAS (125)Te NMR spectra. A simple linear trend in chemical shifts with the number of Pb neighbors is observed. No evidence of a proposed ferroelectric displacement of Ge atoms in a cubic PbTe matrix is detected at low Ge concentrations. The observed chemical shift trends are compared with the results of DFT calculations, which confirm the linear dependence on the composition of the first-neighbor shell. The data enable determination of the composition of various phases in multiphase telluride materials. They also provide estimates of the (125)Te chemical shifts of GeTe and SnTe (+970 and +400±150 ppm, respectively, from PbTe), which are otherwise difficult to access due to Knight shifts of many hundreds of ppm in neat GeTe and SnTe.

  13. Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise

    Science.gov (United States)

    Palazzo, Teresa A.; Truong, Tiana T.; Wong, Shirley M. T.; Mack, Emma T.; Lodewyk, Michael W.; Harrison, Jason G.; Gamage, R. Alan; Siegel, Justin B.; Kurth, Mark J.; Tantillo, Dean J.

    2015-01-01

    An applied computational chemistry laboratory exercise is described in which students use modern quantum chemical calculations of chemical shifts to assign the structure of a recently isolated natural product. A pre/post assessment was used to measure student learning gains and verify that students demonstrated proficiency of key learning…

  14. Predicting the redox state and secondary structure of cysteine residues using multi-dimensional classification analysis of NMR chemical shifts.

    Science.gov (United States)

    Wang, Ching-Cheng; Lai, Wen-Chung; Chuang, Woei-Jer

    2016-09-01

    A tool for predicting the redox state and secondary structure of cysteine residues using multi-dimensional analyses of different combinations of nuclear magnetic resonance (NMR) chemical shifts has been developed. A data set of cysteine [Formula: see text], (13)C(α), (13)C(β), (1)H(α), (1)H(N), and (15)N(H) chemical shifts was created, classified according to redox state and secondary structure, using a library of 540 re-referenced BioMagResBank (BMRB) entries. Multi-dimensional analyses of three, four, five, and six chemical shifts were used to derive rules for predicting the structural states of cysteine residues. The results from 60 BMRB entries containing 122 cysteines showed that four-dimensional analysis of the C(α), C(β), H(α), and N(H) chemical shifts had the highest prediction accuracy of 100 and 95.9 % for the redox state and secondary structure, respectively. The prediction of secondary structure using 3D, 5D, and 6D analyses had the accuracy of ~90 %, suggesting that H(N) and [Formula: see text] chemical shifts may be noisy and made the discrimination worse. A web server (6DCSi) was established to enable users to submit NMR chemical shifts, either in BMRB or key-in formats, for prediction. 6DCSi displays predictions using sets of 3, 4, 5, and 6 chemical shifts, which shows their consistency and allows users to draw their own conclusions. This web-based tool can be used to rapidly obtain structural information regarding cysteine residues directly from experimental NMR data.

  15. The interplay between transient a-helix formation and side chain rotamer distributions in disordered proteins probed by methyl chemical shifts

    DEFF Research Database (Denmark)

    Kjærgaard, Magnus; Iesmantavicius, Vytautas; Poulsen, Flemming M

    2011-01-01

    and retinoid receptors (ACTR). We find that small differences in the methyl carbon chemical shifts due to the ¿-gauche effect may provide information about the side chain rotamer distributions. However, the effects of neighboring residues on the methyl group chemical shifts obscure the direct observation...... of ¿-gauche effect. To overcome this, we reference the chemical shifts to those in a more disordered state resulting in residue specific random coil chemical shifts. The (13)C secondary chemical shifts of the methyl groups of valine, leucine, and isoleucine show sequence specific effects, which allow...

  16. Sequential acquisition of multi-dimensional heteronuclear chemical shift correlation spectra with 1H detection

    Science.gov (United States)

    Bellstedt, Peter; Ihle, Yvonne; Wiedemann, Christoph; Kirschstein, Anika; Herbst, Christian; Görlach, Matthias; Ramachandran, Ramadurai

    2014-03-01

    RF pulse schemes for the simultaneous acquisition of heteronuclear multi-dimensional chemical shift correlation spectra, such as {HA(CA)NH & HA(CACO)NH}, {HA(CA)NH & H(N)CAHA} and {H(N)CAHA & H(CC)NH}, that are commonly employed in the study of moderately-sized protein molecules, have been implemented using dual sequential 1H acquisitions in the direct dimension. Such an approach is not only beneficial in terms of the reduction of experimental time as compared to data collection via two separate experiments but also facilitates the unambiguous sequential linking of the backbone amino acid residues. The potential of sequential 1H data acquisition procedure in the study of RNA is also demonstrated here.

  17. Ab Initio Calculations of Deuterium Isotope Effects on Chemical Shifts of Salt-Bridged Lysines

    DEFF Research Database (Denmark)

    Ullah, Saif; Ishimoto, Takayoshi; Williamson, Mike P.;

    2011-01-01

    Deuterium isotope effects measure the change in chemical shift on substitution of a proton by deuterium. They have been calculated by direct treatment of the H/D nuclear quantum effect using a multicomponent ab initio molecular orbital method based on a non-Born−Oppenheimer approximation....... This method enables the determination of both the electronic and the protonic (deuteronic) wave functions simultaneously and can directly calculate the geometrical difference induced by H/D isotope effects. The calculations show that the one-bond deuterium isotope effects on 15N nuclear shielding, 1Δ15N......(D), in ammonium and amines decrease as a counterion or water molecule moves closer to the nitrogen. 1Δ15N(D) and 2Δ1H(D) of the NH3+ groups of lysine residues in the B1 domain of protein G have been calculated using truncated side chains and also determined experimentally by NMR. Comparisons show...

  18. Study of wavelength-shifting chemicals for use in large-scale water Cherenkov detectors

    CERN Document Server

    Sweany, M; Dazeley, S; Dunmore, J; Felde, J; Svoboda, R; Tripathi, M

    2011-01-01

    Cherenkov detectors employ various methods to maximize light collection at the photomultiplier tubes (PMTs). These generally involve the use of highly reflective materials lining the interior of the detector, reflective materials around the PMTs, or wavelength-shifting sheets around the PMTs. Recently, the use of water-soluble wavelength-shifters has been explored to increase the measurable light yield of Cherenkov radiation in water. These wave-shifting chemicals are capable of absorbing light in the ultravoilet and re-emitting the light in a range detectable by PMTs. Using a 250 L water Cherenkov detector, we have characterized the increase in light yield from three compounds in water: 4-Methylumbelliferone, Carbostyril-124, and Amino-G Salt. We report the gain in PMT response at a concentration of 1 ppm as: 1.88 $\\pm$ 0.02 for 4-Methylumbelliferone, stable to within 0.5% over 50 days, 1.37 $\\pm$ 0.03 for Carbostyril-124, and 1.20 $\\pm$ 0.02 for Amino-G Salt. The response of 4-Methylumbelliferone was modele...

  19. 50 years anniversary of the discovery of the core level chemical shifts. The early years of photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Mårtensson, Nils [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden); Sokolowski, Evelyn [Tvär-Ramsdal 1, 611 99 Tystberga (Sweden); Svensson, Svante, E-mail: Svante.Svensson@fysik.uu.se [Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala (Sweden)

    2014-03-01

    Highlights: • 50 years since the discovery of t the core level chemical shift. • The pioneering years of ESCA. • A critical review of the first core electron chemical shift results. - Abstract: The pioneering years of photoelectron spectroscopy in Uppsala are discussed, especially the work leading to the discovery of the core level chemical shifts. At a very early stage of the project, the pioneering group observed what they described as evidence for chemical shifts in the core level binding energies. However, it can now be seen that the initial observations to a large extent was due to charging of the samples. It is interesting to note that the decisive experiment was realized, not as a result of a systematic study, but was obtained with a large element of serendipity. Only when a chemical binding energy shift was observed between two S2p electron lines in the same molecule, the results were accepted internationally, and the fascinating expansion of modern core level photoelectron spectroscopy could start.

  20. Determination of the Orientation and Dynamics of Ergosterol in Model Membranes Using Uniform 13C Labeling and Dynamically Averaged 13C Chemical Shift Anisotropies as Experimental Restraints

    Science.gov (United States)

    Soubias, O.; Jolibois, F.; Massou, S.; Milon, A.; Réat, V.

    2005-01-01

    A new strategy was established to determine the average orientation and dynamics of ergosterol in dimyristoylphosphatidylcholine model membranes. It is based on the analysis of chemical shift anisotropies (CSAs) averaged by the molecular dynamics. Static 13C CSA tensors were computed by quantum chemistry, using the gauge-including atomic-orbital approach within Hartree-Fock theory. Uniformly 13C-labeled ergosterol was purified from Pichia pastoris cells grown on labeled methanol. After reconstitution into dimyristoylphosphatidylcholine lipids, the complete 1H and 13C assignment of ergosterol's resonances was performed using a combination of magic-angle spinning two-dimensional experiments. Dynamically averaged CSAs were determined by standard side-band intensity analysis for isolated 13C resonances (C3 and ethylenic carbons) and by off-magic-angle spinning experiments for other carbons. A set of 18 constraints was thus obtained, from which the sterol's molecular order parameter and average orientation could be precisely defined. The validity of using computed CSAs in this strategy was verified on cholesterol model systems. This new method allowed us to quantify ergosterol's dynamics at three molar ratios: 16 mol % (Ld phase), 30 mol % (Lo phase), and 23 mol % (mixed phases). Contrary to cholesterol, ergosterol's molecular diffusion axis makes an important angle (14°) with the inertial axis of the rigid four-ring system. PMID:15923221

  1. Strictly nonnegative tensors and nonnegative tensor partition

    Institute of Scientific and Technical Information of China (English)

    HU ShengLong; HUANG ZhengHai; QI LiQun

    2014-01-01

    We introduce a new class of nonnegative tensors—strictly nonnegative tensors.A weakly irreducible nonnegative tensor is a strictly nonnegative tensor but not vice versa.We show that the spectral radius of a strictly nonnegative tensor is always positive.We give some necessary and su?cient conditions for the six wellconditional classes of nonnegative tensors,introduced in the literature,and a full relationship picture about strictly nonnegative tensors with these six classes of nonnegative tensors.We then establish global R-linear convergence of a power method for finding the spectral radius of a nonnegative tensor under the condition of weak irreducibility.We show that for a nonnegative tensor T,there always exists a partition of the index set such that every tensor induced by the partition is weakly irreducible;and the spectral radius of T can be obtained from those spectral radii of the induced tensors.In this way,we develop a convergent algorithm for finding the spectral radius of a general nonnegative tensor without any additional assumption.Some preliminary numerical results show the feasibility and effectiveness of the algorithm.

  2. Chemical shift assignments of zinc finger domain of methionine aminopeptidase 1 (MetAP1) from Homo sapiens.

    Science.gov (United States)

    Rachineni, Kavitha; Arya, Tarun; Singarapu, Kiran Kumar; Addlagatta, Anthony; Bharatam, Jagadeesh

    2015-10-01

    Methionine aminopeptidase Type I (MetAP1) cleaves the initiator methionine from about 70 % of all newly synthesized proteins in almost every living cell. Human MetAP1 is a two domain protein with a zinc finger on the N-terminus and a catalytic domain on the C-terminus. Here, we report the chemical shift assignments of the amino terminal zinc binding domain (ZBD) (1-83 residues) of the human MetAP1 derived by using advanced NMR spectroscopic methods. We were able to assign the chemical shifts of ZBD of MetAP1 nearly complete, which reveal two helical fragments involving residues P44-L49 (α1) and Q59-K82 (α2). The protein structure unfolds upon complex formation with the addition of 2 M excess EDTA, indicated by the appearance of amide resonances in the random coil chemical shift region of (15)NHSQC spectrum.

  3. Regional Differences in Muscle Energy Metabolism in Human Muscle by 31P-Chemical Shift Imaging.

    Science.gov (United States)

    Kime, Ryotaro; Kaneko, Yasuhisa; Hongo, Yoshinori; Ohno, Yusuke; Sakamoto, Ayumi; Katsumura, Toshihito

    2016-01-01

    Previous studies have reported significant region-dependent differences in the fiber-type composition of human skeletal muscle. It is therefore hypothesized that there is a difference between the deep and superficial parts of muscle energy metabolism during exercise. We hypothesized that the inorganic phosphate (Pi)/phosphocreatine (PCr) ratio of the superficial parts would be higher, compared with the deep parts, as the work rate increases, because the muscle fiber-type composition of the fast-type may be greater in the superficial parts compared with the deep parts. This study used two-dimensional 31Phosphorus Chemical Shift Imaging (31P-CSI) to detect differences between the deep and superficial parts of the human leg muscles during dynamic knee extension exercise. Six healthy men participated in this study (age 27±1 year, height 169.4±4.1 cm, weight 65.9±8.4 kg). The experiments were carried out with a 1.5-T superconducting magnet with a 5-in. diameter circular surface coil. The subjects performed dynamic one-legged knee extension exercise in the prone position, with the transmit-receive coil placed under the right quadriceps muscles in the magnet. The subjects pulled down an elastic rubber band attached to the ankle at a frequency of 0.25, 0.5 and 1 Hz for 320 s each. The intracellular pH (pHi) was calculated from the median chemical shift of the Pi peak relative to PCr. No significant difference in Pi/PCr was observed between the deep and the superficial parts of the quadriceps muscles at rest. The Pi/PCr of the superficial parts was not significantly increased with increasing work rate. Compared with the superficial areas, the Pi/PCr of the deep parts was significantly higher (p<0.05) at 1 Hz. The pHi showed no significant difference between the two parts. These results suggest that muscle oxidative metabolism is different between deep and superficial parts of quadriceps muscles during dynamic exercise.

  4. Random tensors

    CERN Document Server

    Gurau, Razvan

    2017-01-01

    Written by the creator of the modern theory of random tensors, this book is the first self-contained introductory text to this rapidly developing theory. Starting from notions familiar to the average researcher or PhD student in mathematical or theoretical physics, the book presents in detail the theory and its applications to physics. The recent detections of the Higgs boson at the LHC and gravitational waves at LIGO mark new milestones in Physics confirming long standing predictions of Quantum Field Theory and General Relativity. These two experimental results only reinforce today the need to find an underlying common framework of the two: the elusive theory of Quantum Gravity. Over the past thirty years, several alternatives have been proposed as theories of Quantum Gravity, chief among them String Theory. While these theories are yet to be tested experimentally, key lessons have already been learned. Whatever the theory of Quantum Gravity may be, it must incorporate random geometry in one form or another....

  5. Tensors for physics

    CERN Document Server

    Hess, Siegfried

    2015-01-01

    This book presents the science of tensors in a didactic way. The various types and ranks of tensors and the physical basis is presented. Cartesian Tensors are needed for the description of directional phenomena in many branches of physics and for the characterization the anisotropy of material properties. The first sections of the book provide an introduction to the vector and tensor algebra and analysis, with applications to physics,  at undergraduate level. Second rank tensors, in particular their symmetries, are discussed in detail. Differentiation and integration of fields, including generalizations of the Stokes law and the Gauss theorem, are treated. The physics relevant for the applications in mechanics, quantum mechanics, electrodynamics and hydrodynamics is presented. The second part of the book is devoted to  tensors of any rank, at graduate level.  Special topics are irreducible, i.e. symmetric traceless tensors, isotropic tensors, multipole potential tensors, spin tensors, integration and spin-...

  6. Effects of Irritant Chemicals on Aedes aegypti Resting Behavior: Is There a Simple Shift to Untreated "Safe Sites"?

    Science.gov (United States)

    2011-07-26

    Effects of Irritant Chemicals on Aedes aegypti Resting Behavior: Is There a Simple Shift to Untreated ‘‘Safe Sites’’? Hortance Manda*, Luana M. Arce... aegypti to irritant and repellent chemicals that can be exploited to reduce man-vector contact. Maximum efficacy of interventions based on irritant...overall impact. Methods: Using a laboratory box assay, resting patterns of two population strains of female Ae. aegypti (THAI and PERU) were evaluated

  7. SUBSTITUENT CHEMICAL SHIFT (SCS) AND THE SEQUENCE STRUCTURE OF ETHYLENE-VINYL ALCOHOL COPOLYMERS

    Institute of Scientific and Technical Information of China (English)

    ZHOU Zinan; TIAN Wenjing; WU Shengrong; DAI Yingkun; FENG Zhiliu; SHEN Lianfang; YUAN Hanzhen

    1992-01-01

    Three ethylene-vinyl alcohol copolymers were studied by means of the substituent chemical shift(SCS) method. The SCS parameters of hydroxy (-OH)in two different solvents were obtained: in deuterium oxide/phenol (20/80 W/W ) the parameters are S1 = 42.77 ± 0.08ppm, S2 = 7.15 ±0.06 ppm,S3(s )=-4.08±0.02ppm, S3(t)=-3.09±0.20ppm,S4=0.48±0.03ppm, S5 =0.26±0.05ppm. In o-dichlorobenzen-d4 S1(s)=44.79±0.61ppm, S2=7.40±0.00ppm, S3 (s)=-4.51±0.17ppm, S3 (t)= -3.13± 0.00 ppm, S4 =0 . 63±0.04ppm, S5=0.36±0.00ppm. Simultaneously the 13CNMR spectra of EVA copolymers were assigned by using the SCS parameters obtained.

  8. Chemical shift imaging and localised magnetic resonance spectroscopy in full-term asphyxiated neonates

    Energy Technology Data Exchange (ETDEWEB)

    Brissaud, Olivier [Children' s Hospital, Paediatric Intensive Care Unit, Bordeaux (France); Chateil, Jean-Francois; Bordessoules, Martine; Brun, Muriel [Children' s Hospital, Radiology Unit, Bordeaux (France)

    2005-10-01

    Diagnosis of brain lesions after birth anoxia-ischemia is essential for appropriate management. Clinical evaluation is not sufficient. MRI has been proven to provide useful information. To compare abnormalities observed with MRI, including diffusion-weighted imaging (DWI), localised magnetic resonance spectroscopy (MRS) and chemical shift imaging (CSI) and correlate these findings with the clinical outcome. Fourteen full-term neonates with birth asphyxia were studied. MRI, MRS and CSI were performed within the first 4 days of life. Lesions observed with DWI were correlated with outcome, but the apparent diffusion coefficient (ADC) did improve diagnostic confidence. The mean value of Lac/Cr for the neonates with a favourable outcome was statically lower than for those who died (0.22 vs 1.04; P = 0.01). The same results were observed for the Lac/NAA ratio (0.21 vs 1.23; P = 0.01). Data obtained with localised MRS and CSI were correlated for the ratio N-acetyl-aspartate/choline, but not for the other metabolites. No correlation was found between the ADC values and the metabolite ratios. Combination of these techniques could be helpful in our understanding of the physiopathological events occurring in neonates with asphyxia. (orig.)

  9. Effects of side-chain orientation on the {sup 13}C chemical shifts of antiparallel {beta}-sheet model peptides

    Energy Technology Data Exchange (ETDEWEB)

    Villegas, Myriam E.; Vila, Jorge A. [Facultad de Ciencias Fisico Matematicas y Naturales, Instituto de Matematica Aplicada San Luis, Universidad Nacional de San Luis, CONICET (Argentina); Scheraga, Harold A. [Cornell University, Baker Laboratory of Chemistry and Chemical Biology (United States)], E-mail: has5@cornell.edu

    2007-02-15

    The dependence of the {sup 13}C chemical shift on side-chain orientation was investigated at the density functional level for a two-strand antiparallel {beta}-sheet model peptide represented by the amino acid sequence Ac-(Ala){sub 3}-X-(Ala){sub 12}-NH{sub 2} where X represents any of the 17 naturally occurring amino acids, i.e., not including alanine, glycine and proline. The dihedral angles adopted for the backbone were taken from, and fixed at, observed experimental values of an antiparallel {beta}-sheet. We carried out a cluster analysis of the ensembles of conformations generated by considering the side-chain dihedral angles for each residue X as variables, and use them to compute the {sup 13}C chemical shifts at the density functional theory level. It is shown that the adoption of the locally-dense basis set approach for the quantum chemical calculations enabled us to reduce the length of the chemical-shift calculations while maintaining good accuracy of the results. For the 17 naturally occurring amino acids in an antiparallel {beta}-sheet, there is (i) good agreement between computed and observed {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shifts, with correlation coefficients of 0.95 and 0.99, respectively; (ii) significant variability of the computed {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shifts as a function of {chi}{sup 1} for all amino acid residues except Ser; and (iii) a smaller, although significant, dependence of the computed {sup 13}C{sup {alpha}} chemical shifts on {chi}{sup {xi}} (with {xi} {>=} 2) compared to {chi}{sup 1} for eleven out of seventeen residues. Our results suggest that predicted {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shifts, based only on backbone ({phi},{psi}) dihedral angles from high-resolution X-ray structure data or from NMR-derived models, may differ significantly from those observed in solution if the dihedral-angle preferences for the side chains are not taken into

  10. Analysis of {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shifts of cysteine and cystine residues in proteins: a quantum chemical approach

    Energy Technology Data Exchange (ETDEWEB)

    Martin, Osvaldo A.; Villegas, Myriam E.; Vila, Jorge A. [Universidad Nacional de San Luis, Instituto de Matematica Aplicada San Luis (Argentina); Scheraga, Harold A., E-mail: has5@cornell.ed [Cornell University, Baker Laboratory of Chemistry and Chemical Biology (United States)

    2010-03-15

    Cysteines possess a unique property among the 20 naturally occurring amino acids: it can be present in proteins in either the reduced or oxidized form, and can regulate the activity of some proteins. Consequently, to augment our previous treatment of the other types of residues, the {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shifts of 837 cysteines in disulfide-bonded cystine from a set of seven non-redundant proteins, determined by X-ray crystallography and NMR spectroscopy, were computed at the DFT level of theory. Our results indicate that the errors between observed and computed {sup 13}C{sup {alpha}} chemical shifts of such oxidized cysteines can be attributed to several effects such as: (a) the quality of the NMR-determined models, as evaluated by the conformational-average (ca) rmsd value; (b) the existence of high B-factor or crystal-packing effects for the X-ray-determined structures; (c) the dynamics of the disulfide bonds in solution; and (d) the differences in the experimental conditions under which the observed {sup 13}C{sup {alpha}} chemical shifts and the protein models were determined by either X-ray crystallography or NMR-spectroscopy. These quantum-chemical-based calculations indicate the existence of two, almost non-overlapped, basins for the oxidized and reduced -SH {sup 13}C{sup {beta}}, but not for the {sup 13}C{sup {alpha}}, chemical shifts, in good agreement with the observation of 375 {sup 13}C{sup {alpha}} and 337 {sup 13}C{sup {beta}} resonances from 132 proteins by Sharma and Rajarathnam (2000). Overall, our results indicate that explicit consideration of the disulfide bonds is a necessary condition for an accurate prediction of {sup 13}C{sup {alpha}} and {sup 13}C{sup {beta}} chemical shifts of cysteines in cystines.

  11. Analysis of the contributions of ring current and electric field effects to the chemical shifts of RNA bases.

    Science.gov (United States)

    Sahakyan, Aleksandr B; Vendruscolo, Michele

    2013-02-21

    Ring current and electric field effects can considerably influence NMR chemical shifts in biomolecules. Understanding such effects is particularly important for the development of accurate mappings between chemical shifts and the structures of nucleic acids. In this work, we first analyzed the Pople and the Haigh-Mallion models in terms of their ability to describe nitrogen base conjugated ring effects. We then created a database (DiBaseRNA) of three-dimensional arrangements of RNA base pairs from X-ray structures, calculated the corresponding chemical shifts via a hybrid density functional theory approach and used the results to parametrize the ring current and electric field effects in RNA bases. Next, we studied the coupling of the electric field and ring current effects for different inter-ring arrangements found in RNA bases using linear model fitting, with joint electric field and ring current, as well as only electric field and only ring current approximations. Taken together, our results provide a characterization of the interdependence of ring current and electric field geometric factors, which is shown to be especially important for the chemical shifts of non-hydrogen atoms in RNA bases.

  12. Elucidation of the substitution pattern of 9,10-anthraquinones through the chemical shifts of peri-hydroxyl protons

    DEFF Research Database (Denmark)

    Schripsema, Jan; Danigno, Denise

    1996-01-01

    In 9,10-anthraquinones the chemical shift of a peri-hydroxyl proton is affected by the substituents in the other benzenoid ring. These effects are additive. They are useful for the determination of substitution patterns and have been used to revise the structures of six previously reported anthra...

  13. The local order of supercooled water in solution with LiCl studied by NMR proton chemical shift

    Science.gov (United States)

    Corsaro, C.; Mallamace, D.; Vasi, S.; Cicero, N.; Dugo, G.; Mallamace, F.

    2016-05-01

    We study by means of Nuclear Magnetic Resonance (NMR) spectroscopy the local order of water molecules in solution with lithium chloride at eutectic concentration. In particular, by measuring the proton chemical shift as a function of the temperature in the interval 203{ K}Widom line for water supporting the liquid-liquid transition hypothesis.

  14. Correlation of 1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model

    Institute of Scientific and Technical Information of China (English)

    许波; 李浩然; 王从敏; 许映杰; 韩世钧

    2005-01-01

    1H NMR chemical shifts of binary aqueous mixtures of acylamide, alcohol, dimethyl sulphoxide (DMSO), and acetone are correlated by statistical associating fluid theory (SAFT) association model. The comparison between SAFT association model and Wilson equation shows that the former is better for dealing with aqueous solutions. Finally, the specialties of both models are discussed.

  15. Female sea lamprey shift orientation toward a conspecific chemical cue to escape a sensory trap

    Science.gov (United States)

    Brant, Cory O.; Johnson, Nicholas; Li, Ke; Buchinger, Tyler J.; Li, Weiming

    2016-01-01

    The sensory trap model of signal evolution hypothesizes that signalers adapt to exploit a cue used by the receiver in another context. Although exploitation of receiver biases can result in conflict between the sexes, deceptive signaling systems that are mutually beneficial drive the evolution of stable communication systems. However, female responses in the nonsexual and sexual contexts may become uncoupled if costs are associated with exhibiting a similar response to a trait in both contexts. Male sea lamprey (Petromyzon marinus) signal with a mating pheromone, 3-keto petromyzonol sulfate (3kPZS), which may be a match to a juvenile cue used by females during migration. Upstream movement of migratory lampreys is partially guided by 3kPZS, but females only move toward 3kPZS with proximal accuracy during spawning. Here, we use in-stream behavioral assays paired with gonad histology to document the transition of female preference for juvenile- and male-released 3kPZS that coincides with the functional shift of 3kPZS as a migratory cue to a mating pheromone. Females became increasingly biased toward the source of synthesized 3kPZS as their maturation progressed into the reproductive phase, at which point, a preference for juvenile odor (also containing 3kPZS naturally) ceased to exist. Uncoupling of female responses during migration and spawning makes the 3kPZS communication system a reliable means of synchronizing mate search. The present study offers a rare example of a transition in female responses to a chemical cue between nonsexual and sexual contexts, provides insights into the origins of stable communication signaling systems.

  16. Chemical Exchange Saturation Transfer MR Imaging Is Superior to Diffusion Tensor Imaging in the Diagnosis and Severity Evaluation of Parkinson's Disease: a Study on Substantia Nigra and Striatum

    Directory of Open Access Journals (Sweden)

    Chunmei eLi

    2015-10-01

    Full Text Available Parkinson’s disease (PD is a neurodegenerative disorder characterized by nigrostriatal cell loss. To date the diagnosis of PD is still based primarily on the clinical manifestations which may be typical and obvious only in advanced-stage PD. Thus, it is crucial to find a reliable marker for the diagnosis of PD. We conducted this study to assess the diagnostic efficiency of chemical-exchange-saturation-transfer (CEST imaging and diffusion-tensor imaging (DTI in PD at 3 Tesla by evaluating changes on substantia nigra and striatum. Twenty-three PD patients and twenty-three age-matched normal controls were recruited. All patients and controls were imaged on a 3 Tesla MR system, using an 8-channel head coil. CEST imaging was acquired in two transverse slices of the head, including substantia nigra and striatum. The magnetization-transfer-ratio asymmetry at 3.5 ppm, MTRasym(3.5ppm, and the total CEST signal intensity between 0 and 4 ppm were calculated. Multi-slice DTI was acquired for all the patients and normal controls. Quantitative analysis was performed on the substantia nigra, globus pallidus, putamen and caudate. The MTRasym(3.5ppm value, the total CEST signal intensity and fractional anisotropy (FA value of the substantia nigra were all significantly lower in PD patients than in normal controls (P = 0.003, P = 0.004 and P < 0.001, respectively. The MTRasym(3.5ppm values of the putamen and the caudate were significantly higher in PD patients than in normal controls (P = 0.010 and P = 0.009, respectively. There were no significant differences for the mean diffusivity (MD in these four regions between PD patients and normal controls. In conclusion, CEST MR imaging provided multiple CEST image contrasts in the substantia nigra and the striatum in PD and may be superior to DTI in the diagnosis of PD.

  17. Harmonic d-tensors

    Energy Technology Data Exchange (ETDEWEB)

    Hohmann, Manuel [Physikalisches Institut, Universitaet Tartu (Estonia)

    2016-07-01

    Tensor harmonics are a useful mathematical tool for finding solutions to differential equations which transform under a particular representation of the rotation group SO(3). In order to make use of this tool also in the setting of Finsler geometry, where the objects of relevance are d-tensors instead of tensors, we construct a set of d-tensor harmonics for both SO(3) and SO(4) symmetries and show how these can be used for calculations in Finsler geometry and gravity.

  18. Invitation to Random Tensors

    Science.gov (United States)

    Gurau, Razvan

    2016-09-01

    This article is preface to the SIGMA special issue ''Tensor Models, Formalism and Applications'', http://www.emis.de/journals/SIGMA/Tensor_Models.html. The issue is a collection of eight excellent, up to date reviews on random tensor models. The reviews combine pedagogical introductions meant for a general audience with presentations of the most recent developments in the field. This preface aims to give a condensed panoramic overview of random tensors as the natural generalization of random matrices to higher dimensions.

  19. Cuticular hydrocarbon divergence in the jewel wasp Nasonia : evolutionary shifts in chemical communication channels?

    NARCIS (Netherlands)

    Buellesbach, J.; Gadau, J.; Beukeboom, L. W.; Echinger, F.; Raychoudhury, R.; Werren, J. H.; Schmitt, T.

    2013-01-01

    The evolution and maintenance of intraspecific communication channels constitute a key feature of chemical signalling and sexual communication. However, how divergent chemical communication channels evolve while maintaining their integrity for both sender and receiver is poorly understood. In this s

  20. Renormalizable Tensor Field Theories

    CERN Document Server

    Geloun, Joseph Ben

    2016-01-01

    Extending tensor models at the field theoretical level, tensor field theories are nonlocal quantum field theories with Feynman graphs identified with simplicial complexes. They become relevant for addressing quantum topology and geometry in any dimension and therefore form an interesting class of models for studying quantum gravity. We review the class of perturbatively renormalizable tensor field theories and some of their features.

  1. Applications of tensor analysis

    CERN Document Server

    McConnell, A J

    2011-01-01

    Standard work applies tensorial methods to subjects within realm of advanced college mathematics. Text explains fundamental ideas and notation of tensor theory; covers geometrical treatment of tensor algebra; introduces theory of differentiation of tensors; and applies mathematics to dynamics, electricity, elasticity and hydrodynamics. 685 exercises, most with answers.

  2. A NMR experiment for simultaneous correlations of valine and leucine/isoleucine methyls with carbonyl chemical shifts in proteins.

    Science.gov (United States)

    Tugarinov, Vitali; Venditti, Vincenzo; Marius Clore, G

    2014-01-01

    A methyl-detected 'out-and-back' NMR experiment for obtaining simultaneous correlations of methyl resonances of valine and isoleucine/leucine residues with backbone carbonyl chemical shifts, SIM-HMCM(CGCBCA)CO, is described. The developed pulse-scheme serves the purpose of convenience in recording a single data set for all Ile(δ1), Leu(δ) and Val(γ) (ILV) methyl positions instead of acquiring two separate spectra selective for valine or leucine/isoleucine residues. The SIM-HMCM(CGCBCA)CO experiment can be used for ILV methyl assignments in moderately sized protein systems (up to ~100 kDa) where the backbone chemical shifts of (13)C(α), (13)Cβ and (13)CO are known from prior NMR studies and where some losses in sensitivity can be tolerated for the sake of an overall reduction in NMR acquisition time.

  3. Computer programming for nucleic acid studies. II. Total chemical shifts calculation of all protons of double-stranded helices.

    Science.gov (United States)

    Giessner-Prettre, C; Ribas Prado, F; Pullman, B; Kan, L; Kast, J R; Ts'o, P O

    1981-01-01

    A FORTRAN computer program called SHIFTS is described. Through SHIFTS, one can calculate the NMR chemical shifts of the proton resonances of single and double-stranded nucleic acids of known sequences and of predetermined conformations. The program can handle RNA and DNA for an arbitrary sequence of a set of 4 out of the 6 base types A,U,G,C,I and T. Data files for the geometrical parameters are available for A-, A'-, B-, D- and S-conformations. The positions of all the atoms are calculated using a modified version of the SEQ program [1]. Then, based on this defined geometry three chemical shift effects exerted by the atoms of the neighboring nucleotides on the protons of each monomeric unit are calculated separately: the ring current shielding effect: the local atomic magnetic susceptibility effect (including both diamagnetic and paramagnetic terms); and the polarization or electric field effect. Results of the program are compared with experimental results for a gamma (ApApGpCpUpU) 2 helical duplex and with calculated results on this same helix based on model building of A'-form and B-form and on graphical procedure for evaluating the ring current effects.

  4. Towards the versatile DFT and MP2 computational schemes for 31P NMR chemical shifts taking into account relativistic corrections.

    Science.gov (United States)

    Fedorov, Sergey V; Rusakov, Yury Yu; Krivdin, Leonid B

    2014-11-01

    The main factors affecting the accuracy and computational cost of the calculation of (31)P NMR chemical shifts in the representative series of organophosphorous compounds are examined at the density functional theory (DFT) and second-order Møller-Plesset perturbation theory (MP2) levels. At the DFT level, the best functionals for the calculation of (31)P NMR chemical shifts are those of Keal and Tozer, KT2 and KT3. Both at the DFT and MP2 levels, the most reliable basis sets are those of Jensen, pcS-2 or larger, and those of Pople, 6-311G(d,p) or larger. The reliable basis sets of Dunning's family are those of at least penta-zeta quality that precludes their practical consideration. An encouraging finding is that basically, the locally dense basis set approach resulting in a dramatic decrease in computational cost is justified in the calculation of (31)P NMR chemical shifts within the 1-2-ppm error. Relativistic corrections to (31)P NMR absolute shielding constants are of major importance reaching about 20-30 ppm (ca 7%) improving (not worsening!) the agreement of calculation with experiment. Further better agreement with the experiment by 1-2 ppm can be obtained by taking into account solvent effects within the integral equation formalism polarizable continuum model solvation scheme. We recommend the GIAO-DFT-KT2/pcS-3//pcS-2 scheme with relativistic corrections and solvent effects taken into account as the most versatile computational scheme for the calculation of (31)P NMR chemical shifts characterized by a mean absolute error of ca 9 ppm in the range of 550 ppm.

  5. Chemical shift of Mn and Cr K-edges in X-ray absorption spectroscopy with synchrotron radiation

    Indian Academy of Sciences (India)

    D Joseph; A K Yadav; S N Jha; D Bhattacharyya

    2013-11-01

    Mn and Cr K X-ray absorption edges were measured in various compounds containing Mn in Mn2+, Mn3+ and Mn4+ oxidation states and Cr in Cr3+ and Cr6+ oxidation states. Few compounds possess tetrahedral coordination in the 1st shell surrounding the cation while others possess octahedral coordination. Measurements have been carried out at the energy dispersive EXAFS beamline at INDUS-2 Synchrotron Radiation Source at Raja Ramanna Centre for Advanced Technology, Indore. Energy shifts of ∼8–16 eV were observed for Mn K edge in the Mn-compounds while a shift of 13–20 eV was observed for Cr K edge in Cr-compounds compared to values in elementalMn and Cr, respectively. The different chemical shifts observed for compounds having the same oxidation state of the cation but different anions or ligands show the effect of different chemical environments surrounding the cations in determining their X-ray absorption edges in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on Mn and Cr cations in the above compounds.

  6. Differential dynamic engagement within 24 SH3 domain: peptide complexes revealed by co-linear chemical shift perturbation analysis.

    Directory of Open Access Journals (Sweden)

    Elliott J Stollar

    Full Text Available There is increasing evidence for the functional importance of multiple dynamically populated states within single proteins. However, peptide binding by protein-protein interaction domains, such as the SH3 domain, has generally been considered to involve the full engagement of peptide to the binding surface with minimal dynamics and simple methods to determine dynamics at the binding surface for multiple related complexes have not been described. We have used NMR spectroscopy combined with isothermal titration calorimetry to comprehensively examine the extent of engagement to the yeast Abp1p SH3 domain for 24 different peptides. Over one quarter of the domain residues display co-linear chemical shift perturbation (CCSP behavior, in which the position of a given chemical shift in a complex is co-linear with the same chemical shift in the other complexes, providing evidence that each complex exists as a unique dynamic rapidly inter-converting ensemble. The extent the specificity determining sub-surface of AbpSH3 is engaged as judged by CCSP analysis correlates with structural and thermodynamic measurements as well as with functional data, revealing the basis for significant structural and functional diversity amongst the related complexes. Thus, CCSP analysis can distinguish peptide complexes that may appear identical in terms of general structure and percent peptide occupancy but have significant local binding differences across the interface, affecting their ability to transmit conformational change across the domain and resulting in functional differences.

  7. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

    Directory of Open Access Journals (Sweden)

    Ricardo Infante-Castillo

    2012-01-01

    Full Text Available This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO charge and 15N NMR chemical shifts of the nitro groups (15NNitro as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation results show that the model is significant and stable and that the predicted accuracy is within 0.146 MJ kg−1, with an overall root mean squared error of prediction (RMSEP below 0.183 MJ kg−1. Strong correlations were observed between the heat of explosion and the charges (R2 = 0.9533 and 15N NMR chemical shifts (R2 = 0.9531 of the studied compounds. In addition, the dependence of the heat of explosion on the presence of activating or deactivating groups of nitroaromatic explosives was analyzed. All calculations, including optimizations, NBO charges, and 15NNitro NMR chemical shifts analyses, were performed using density functional theory (DFT and a 6-311+G(2d,p basis set. Based on these results, this practical quantitative model can be used as a tool in the design and development of highly energetic materials (HEM based on nitroaromatic compounds.

  8. Identification of zinc-ligated cysteine residues based on 13Calpha and 13Cbeta chemical shift data.

    Science.gov (United States)

    Kornhaber, Gregory J; Snyder, David; Moseley, Hunter N B; Montelione, Gaetano T

    2006-04-01

    Although a significant number of proteins include bound metals as part of their structure, the identification of amino acid residues coordinated to non-paramagnetic metals by NMR remains a challenge. Metal ligands can stabilize the native structure and/or play critical catalytic roles in the underlying biochemistry. An atom's chemical shift is exquisitely sensitive to its electronic environment. Chemical shift data can provide valuable insights into structural features, including metal ligation. In this study, we demonstrate that overlapped 13Cbeta chemical shift distributions of Zn-ligated and non-metal-ligated cysteine residues are largely resolved by the inclusion of the corresponding 13Calpha chemical shift information, together with secondary structural information. We demonstrate this with a bivariate distribution plot, and statistically with a multivariate analysis of variance (MANOVA) and hierarchical logistic regression analysis. Using 287 13Calpha/13Cbeta shift pairs from 79 proteins with known three-dimensional structures, including 86 13Calpha and 13Cbeta shifts for 43 Zn-ligated cysteine residues, along with corresponding oxidation state and secondary structure information, we have built a logistic regression model that distinguishes between oxidized cystines, reduced (non-metal ligated) cysteines, and Zn-ligated cysteines. Classifying cysteines/cystines with a statistical model incorporating all three phenomena resulted in a predictor of Zn ligation with a recall, precision and F-measure of 83.7%, and an accuracy of 95.1%. This model was applied in the analysis of Bacillus subtilis IscU, a protein involved in iron-sulfur cluster assembly. The model predicts that all three cysteines of IscU are metal ligands. We confirmed these results by (i) examining the effect of metal chelation on the NMR spectrum of IscU, and (ii) inductively coupled plasma mass spectrometry analysis. To gain further insight into the frequency of occurrence of non-cysteine Zn

  9. Structural Expression of Chemical Environment and C-13 NMR Chemical Shift for Carbons in Alcohols%脂肪醇分子碳环境结构表征与碳谱化学位移

    Institute of Scientific and Technical Information of China (English)

    刘树深; 徐红

    2000-01-01

    A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various equivalent carbon in alcohols and four 4-parameter linear relationship between chemical shift and AEDV are created by using multiple linear regression.

  10. Irreducible Killing Tensors from Third Rank Killing-Yano Tensors

    OpenAIRE

    Popa, Florian Catalin; Tintareanu-Mircea, Ovidiu

    2006-01-01

    We investigate higher rank Killing-Yano tensors showing that third rank Killing-Yano tensors are not always trivial objects being possible to construct irreducible Killing tensors from them. We give as an example the Kimura IIC metric were from two rank Killing-Yano tensors we obtain a reducible Killing tensor and from third rank Killing-Yano tensors we obtain three Killing tensors, one reducible and two irreducible.

  11. An atomic electronegative distance vector and carbon-13 nuclear magnetic resonance chemical shifts of alcohols and alkanes

    Institute of Scientific and Technical Information of China (English)

    LIU, Shu-Shea; XIA, Zhi-Ning; CAI, Shao-Xi; LIU, Yan

    2000-01-01

    A novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes.Combining AEDV and γ parameter, four five-parameter Iinear relationship equations of chemical shift for four types of carbon atoms are created by using multiple linear regression.Correlation coefficients are R = 0.9887, 0.9972, 0.9978 and 0.9968 and roots of mean square error are RMS = 0.906, 0.821, 1.091and 1.091of four types of carbons, i.e., type1,2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross- validation.

  12. Thalassiosira spp. community composition shifts in response to chemical and physical forcing in the northeast Pacific Ocean.

    Science.gov (United States)

    Chappell, P Dreux; Whitney, Leeann P; Haddock, Traci L; Menden-Deuer, Susanne; Roy, Eric G; Wells, Mark L; Jenkins, Bethany D

    2013-01-01

    Diatoms are genetically diverse unicellular photosynthetic eukaryotes that are key primary producers in the ocean. Many of the over 100 extant diatom species in the cosmopolitan genus Thalassiosira are difficult to distinguish in mixed populations using light microscopy. Here, we examine shifts in Thalassiosira spp. composition along a coastal to open ocean transect that encountered a 3-month-old Haida eddy in the northeast Pacific Ocean. To quantify shifts in Thalassiosira species composition, we developed a targeted automated ribosomal intergenic spacer analysis (ARISA) method to identify Thalassiosira spp. in environmental samples. As many specific fragment lengths are indicative of individual Thalassiosira spp., the ARISA method is a useful screening tool to identify changes in the relative abundance and distribution of specific species. The method also enabled us to assess changes in Thalassiosira community composition in response to chemical and physical forcing. Thalassiosira spp. community composition in the core of a 3-month-old Haida eddy remained largely (>80%) similar over a 2-week period, despite moving 24 km southwestward. Shifts in Thalassiosira species correlated with changes in dissolved iron (Fe) and temperature throughout the sampling period. Simultaneously tracking community composition and relative abundance of Thalassiosira species within the physical and chemical context they occurred allowed us to identify quantitative linkages between environmental conditions and community response.

  13. Thalassiosira spp. community composition shifts in response to chemical and physical forcing in the northeast Pacific Ocean.

    Directory of Open Access Journals (Sweden)

    Phoebe Dreux Chappell

    2013-09-01

    Full Text Available Diatoms are genetically diverse unicellular photosynthetic eukaryotes that are key primary producers in the ocean. Many of the over 100 extant diatom species in the cosmopolitan genus Thalassiosira are difficult to distinguish in mixed populations using light microscopy. Here we examine shifts in Thalassiosira spp. composition along a coastal to open ocean transect that encountered a three-month-old Haida eddy in the northeast Pacific Ocean. To quantify shifts in Thalassiosira species composition, we developed a targeted automated ribosomal intergenic spacer analysis (ARISA method to identify Thalassiosira spp. in environmental samples. As many specific fragment lengths are indicative of individual Thalassiosira spp., the ARISA method is a useful screening tool to identify changes in the relative abundance and distribution of specific species. The method also enabled us to assess changes in Thalassiosira community composition in response to chemical and physical forcing. Thalassiosira spp. community composition in the core of a three-month-old Haida eddy remained largely (>80% similar over a two-week period, despite moving 24 km southwestward. Shifts in Thalassiosira species correlated with changes in dissolved iron (Fe and temperature throughout the sampling period. Simultaneously tracking community composition and relative abundance of Thalassiosira species within the physical and chemical context they occurred allowed us to identify quantitative linkages between environmental conditions and community response.

  14. Tensor DoA estimation with directional elements

    OpenAIRE

    Raimondi, Francesca; DELEVOYE, Elisabeth; Comon, Pierre

    2016-01-01

    This paper introduces directivity gain pattern as a physical diversity for tensor array processing, in addition to time and space shift diversities. We show that tensor formulation allows to estimate Directions of Arrival (DoAs) under the assumption of unknown gain pattern, improving the performance of the omnidirectional case. The proposed approach is then applied to biologically inspired acoustic elements.

  15. Observed and calculated 1H and 13C chemical shifts induced by the in situ oxidation of model sulfides to sulfoxides and sulfones.

    Science.gov (United States)

    Dracínský, Martin; Pohl, Radek; Slavetínská, Lenka; Budesínský, Milos

    2010-09-01

    A series of model sulfides was oxidized in the NMR sample tube to sulfoxides and sulfones by the stepwise addition of meta-chloroperbenzoic acid in deuterochloroform. Various methods of quantum chemical calculations have been tested to reproduce the observed (1)H and (13)C chemical shifts of the starting sulfides and their oxidation products. It has been shown that the determination of the energy-minimized conformation is a very important condition for obtaining realistic data in the subsequent calculation of the NMR chemical shifts. The correlation between calculated and observed chemical shifts is very good for carbon atoms (even for the 'cheap' DFT B3LYP/6-31G* method) and somewhat less satisfactory for hydrogen atoms. The calculated chemical shifts induced by oxidation (the Delta delta values) agree even better with the experimental values and can also be used to determine the oxidation state of the sulfur atom (-S-, -SO-, -SO(2)-).

  16. Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems.

    Science.gov (United States)

    Isley, William C; Zarra, Salvatore; Carlson, Rebecca K; Bilbeisi, Rana A; Ronson, Tanya K; Nitschke, Jonathan R; Gagliardi, Laura; Cramer, Christopher J

    2014-06-14

    The behaviour of metal-organic cages upon guest encapsulation can be difficult to elucidate in solution. Paramagnetic metal centres introduce additional dispersion of signals that is useful for characterisation of host-guest complexes in solution using nuclear magnetic resonance (NMR). However, paramagnetic centres also complicate spectral assignment due to line broadening, signal integration error, and large changes in chemical shifts, which can be difficult to assign even for known compounds. Quantum chemical predictions can provide information that greatly facilitates the assignment of NMR signals and identification of species present. Here we explore how the prediction of paramagnetic NMR spectra may be used to gain insight into the spin crossover (SCO) properties of iron(II)-based metal organic coordination cages, specifically examining how the structure of the local metal coordination environment affects SCO. To represent the tetrahedral metal-organic cage, a model system is generated by considering an isolated metal-ion vertex: fac-ML3(2+) (M = Fe(II), Co(II); L = N-phenyl-2-pyridinaldimine). The sensitivity of the (1)H paramagnetic chemical shifts to local coordination environments is assessed and utilised to shed light on spin crossover behaviour in iron complexes. Our data indicate that expansion of the metal coordination sphere must precede any thermal SCO. An attempt to correlate experimental enthalpies of SCO with static properties of bound guests shows that no simple relationship exists, and that effects are likely due to nuanced dynamic response to encapsulation.

  17. Pressure dependence of backbone chemical shifts in the model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

    Science.gov (United States)

    Erlach, Markus Beck; Koehler, Joerg; Crusca, Edson; Kremer, Werner; Munte, Claudia E; Kalbitzer, Hans Robert

    2016-06-01

    For a better understanding of nuclear magnetic resonance (NMR) detected pressure responses of folded as well as unstructured proteins the availability of data from well-defined model systems are indispensable. In this work we report the pressure dependence of chemical shifts of the backbone atoms (1)H(α), (13)C(α) and (13)C' in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH2 (Xxx one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of these nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The polynomial pressure coefficients B 1 and B 2 are dependent on the type of amino acid studied. The coefficients of a given nucleus show significant linear correlations suggesting that the NMR observable pressure effects in the different amino acids have at least partly the same physical cause. In line with this observation the magnitude of the second order coefficients of nuclei being direct neighbors in the chemical structure are also weakly correlated.

  18. Categorical Tensor Network States

    Directory of Open Access Journals (Sweden)

    Jacob D. Biamonte

    2011-12-01

    Full Text Available We examine the use of string diagrams and the mathematics of category theory in the description of quantum states by tensor networks. This approach lead to a unification of several ideas, as well as several results and methods that have not previously appeared in either side of the literature. Our approach enabled the development of a tensor network framework allowing a solution to the quantum decomposition problem which has several appealing features. Specifically, given an n-body quantum state |ψ〉, we present a new and general method to factor |ψ〉 into a tensor network of clearly defined building blocks. We use the solution to expose a previously unknown and large class of quantum states which we prove can be sampled efficiently and exactly. This general framework of categorical tensor network states, where a combination of generic and algebraically defined tensors appear, enhances the theory of tensor network states.

  19. Clustering Boolean Tensors

    OpenAIRE

    Metzler, S; Miettinen, P

    2015-01-01

    Tensor factorizations are computationally hard problems, and in particular, are often significantly harder than their matrix counterparts. In case of Boolean tensor factorizations -- where the input tensor and all the factors are required to be binary and we use Boolean algebra -- much of that hardness comes from the possibility of overlapping components. Yet, in many applications we are perfectly happy to partition at least one of the modes. In this paper we investigate what consequences doe...

  20. An investigation of hydrogen-bonding effects on the nitrogen and hydrogen electric field gradient and chemical shielding tensors in the 9-methyladenine real crystalline structure: a density functional theory study.

    Science.gov (United States)

    Mirzaei, Mahmoud; Hadipour, Nasser L

    2006-04-13

    Hydrogen-bonding effects in the real crystalline structure of 9-methyladenine, 9-MA, were studied using calculated electric field gradient, EFG, and chemical shielding, CS, tensors for nitrogen and hydrogen nuclei via density functional theory. The calculations were carried out at the B3LYP and B3PW91 levels with the 6-311++G basis set via the Gaussian 98 package. Nuclear quadrupole coupling constants, C(Q), and asymmetry parameters, eta(Q), are reported for (14)N and (2)H. The chemical shielding anisotropy, Deltasigma, and chemical shielding isotropy, sigma(iso), are also reported for (15)N and (1)H. The difference between the calculated parameters of the monomer and heptameric layer-like cluster 9-MA shows how much H-bonding interactions affect the EFG and CS tensors of each nucleus. This result indicates that N(10) (imino nitrogen) has a major role in H-bonding interactions, whereas that of N(9) is negligible. There is good agreement between the present calculated parameters and reported experimental data. Although some discrepancies were observed, this could be attributed to the different conditions which were applied for calculation and the experiments.

  1. Halodemetallation of (Z)-1-[2-(Triarylstannyl)vinyl]-cyclooctanol and Correlation of Proton Chemical Shift with Electronegativity

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    @@ Introduction Organotin compounds have attracted attention as an optimal model for antitumour agents due to the function of the interesting intramolecular O→Sn coordination[1,2]. Our recent concern has been focused on the preparation of (Z)-1-[2-(triarylstannyl)vinyl]-cyclooctanol[3]. In order to find more appropriate compounds used as anticancer agents and explore the effect of the coordinate O→Sn interaction to the antitumor activity, the new compounds were halodemetallated and characterized. During the course of the process, some linear correlations between proton chemical shifts and the sum of the electronegativities of the tin substituents of halogens were found for the first time.

  2. Predicting Heats of Explosion of Nitroaromatic Compounds through NBO Charges and 15N NMR Chemical Shifts of Nitro Groups

    OpenAIRE

    Ricardo Infante-Castillo; Samuel P. Hernández-Rivera

    2012-01-01

    This work presents a new quantitative model to predict the heat of explosion of nitroaromatic compounds using the natural bond orbital (NBO) charge and 15N NMR chemical shifts of the nitro groups (15NNitro) as structural parameters. The values of the heat of explosion predicted for 21 nitroaromatic compounds using the model described here were compared with experimental data. The prediction ability of the model was assessed by the leave-one-out cross-validation method. The cross-validation re...

  3. Invitation to random tensors

    CERN Document Server

    Gurau, Razvan

    2016-01-01

    Preface to the SIGMA special issue "Tensor Models, Formalism and Applications." The SIGMA special issue "Tensor Models, Formalism and Applications" is a collection of eight excellent, up to date reviews \\cite{Ryan:2016sundry,Bonzom:2016dwy,Rivasseau:2016zco,Carrozza:2016vsq,Krajewski:2016svb,Rivasseau:2016rgt,Tanasa:2015uhr,Gielen:2016dss} on random tensor models. The reviews combine pedagogical introductions meant for a general audience with presentations of the most recent developments in the field. This preface aims to give a condensed panoramic overview of random tensors as the natural generalization of random matrices to higher dimensions.

  4. The Effect of Molecular Conformation on the Accuracy of Theoretical (1)H and (13)C Chemical Shifts Calculated by Ab Initio Methods for Metabolic Mixture Analysis.

    Science.gov (United States)

    Chikayama, Eisuke; Shimbo, Yudai; Komatsu, Keiko; Kikuchi, Jun

    2016-04-14

    NMR spectroscopy is a powerful method for analyzing metabolic mixtures. The information obtained from an NMR spectrum is in the form of physical parameters, such as chemical shifts, and construction of databases for many metabolites will be useful for data interpretation. To increase the accuracy of theoretical chemical shifts for development of a database for a variety of metabolites, the effects of sets of conformations (structural ensembles) and the levels of theory on computations of theoretical chemical shifts were systematically investigated for a set of 29 small molecules in the present study. For each of the 29 compounds, 101 structures were generated by classical molecular dynamics at 298.15 K, and then theoretical chemical shifts for 164 (1)H and 123 (13)C atoms were calculated by ab initio quantum chemical methods. Six levels of theory were used by pairing Hartree-Fock, B3LYP (density functional theory), or second order Møller-Plesset perturbation with 6-31G or aug-cc-pVDZ basis set. The six average fluctuations in the (1)H chemical shift were ±0.63, ± 0.59, ± 0.70, ± 0.62, ± 0.75, and ±0.66 ppm for the structural ensembles, and the six average errors were ±0.34, ± 0.27, ± 0.32, ± 0.25, ± 0.32, and ±0.25 ppm. The results showed that chemical shift fluctuations with changes in the conformation because of molecular motion were larger than the differences between computed and experimental chemical shifts for all six levels of theory. In conclusion, selection of an appropriate structural ensemble should be performed before theoretical chemical shift calculations for development of an accurate database for a variety of metabolites.

  5. Effect of pH, urea, peptide length, and neighboring amino acids on alanine alpha-proton random coil chemical shifts.

    Science.gov (United States)

    Carlisle, Elizabeth A; Holder, Jessica L; Maranda, Abby M; de Alwis, Adamberage R; Selkie, Ellen L; McKay, Sonya L

    2007-01-01

    Accurate random coil alpha-proton chemical shift values are essential for precise protein structure analysis using chemical shift index (CSI) calculations. The current study determines the chemical shift effects of pH, urea, peptide length and neighboring amino acids on the alpha-proton of Ala using model peptides of the general sequence GnXaaAYaaGn, where Xaa and Yaa are Leu, Val, Phe, Tyr, His, Trp or Pro, and n = 1-3. Changes in pH (2-6), urea (0-1M), and peptide length (n = 1-3) had no effect on Ala alpha-proton chemical shifts. Denaturing concentrations of urea (8M) caused significant downfield shifts (0.10 +/- 0.01 ppm) relative to an external DSS reference. Neighboring aliphatic residues (Leu, Val) had no effect, whereas aromatic amino acids (Phe, Tyr, His and Trp) and Pro caused significant shifts in the alanine alpha-proton, with the extent of the shifts dependent on the nature and position of the amino acid. Smaller aromatic residues (Phe, Tyr, His) caused larger shift effects when present in the C-terminal position (approximately 0.10 vs. 0.05 ppm N-terminal), and the larger aromatic tryptophan caused greater effects in the N-terminal position (0.15 ppm vs. 0.10 C-terminal). Proline affected both significant upfield (0.06 ppm, N-terminal) and downfield (0.25 ppm, C-terminal) chemical shifts. These new Ala correction factors detail the magnitude and range of variation in environmental chemical shift effects, in addition to providing insight into the molecular level interactions that govern protein folding.

  6. Modeling the chemical shift of lanthanide 4f electron binding energies

    NARCIS (Netherlands)

    Dorenbos, P.

    2012-01-01

    Lanthanides in compounds can adopt the tetravalent [Xe]4fn−1 (like Ce4+, Pr4+, Tb4+), the trivalent [Xe]4fn (all lanthanides), or the divalent [Xe]4f n+1 configuration (like Eu2+, Yb2+, Sm2+, Tm2+). The 4f-electron binding energy depends on the charge Q of the lanthanide ion and its chemical environ

  7. Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor

    CERN Document Server

    Ichikawa, Kazuhide; Kurokawa, Yusaku I; Sakaki, Shigeyoshi; Tachibana, Akitomo

    2011-01-01

    We study the electronic structure of two types of transition metal complexes, the inverted-sandwich-type and open-lantern-type, by the electronic stress tensor. In particular, the bond order b_e measured by the energy density which is defined from the electronic stress tensor is studied and compared with the conventional MO based bond order. We also examine the patterns found in the largest eigenvalue of the stress tensor and corresponding eigenvector field, the "spindle structure" and "pseudo-spindle structure". As for the inverted-sandwich-type complex, our bond order b_e calculation shows that relative strength of the metal-benzene bond among V, Cr and Mn complexes is V > Cr > Mn which is consistent with the MO based bond order. As for the open-lantern-type complex, we find that our energy density based bond order can properly describe the relative strength of Cr--Cr and Mo--Mo bonds by the surface integration of the energy density over the "Lagrange surface" which can take into account the spatial extent ...

  8. Nuclear Magnetic Resonance-Assisted Prediction of Secondary Structure for RNA: Incorporation of Direction-Dependent Chemical Shift Constraints.

    Science.gov (United States)

    Chen, Jonathan L; Bellaousov, Stanislav; Tubbs, Jason D; Kennedy, Scott D; Lopez, Michael J; Mathews, David H; Turner, Douglas H

    2015-11-17

    Knowledge of RNA structure is necessary to determine structure-function relationships and to facilitate design of potential therapeutics. RNA secondary structure prediction can be improved by applying constraints from nuclear magnetic resonance (NMR) experiments to a dynamic programming algorithm. Imino proton walks from NOESY spectra reveal double-stranded regions. Chemical shifts of protons in GH1, UH3, and UH5 of GU pairs, UH3, UH5, and AH2 of AU pairs, and GH1 of GC pairs were analyzed to identify constraints for the 5' to 3' directionality of base pairs in helices. The 5' to 3' directionality constraints were incorporated into an NMR-assisted prediction of secondary structure (NAPSS-CS) program. When it was tested on 18 structures, including nine pseudoknots, the sensitivity and positive predictive value were improved relative to those of three unrestrained programs. The prediction accuracy for the pseudoknots improved the most. The program also facilitates assignment of chemical shifts to individual nucleotides, a necessary step for determining three-dimensional structure.

  9. Heat Integration of the Water-Gas Shift Reaction System for Carbon Sequestration Ready IGCC Process with Chemical Looping

    Energy Technology Data Exchange (ETDEWEB)

    Juan M. Salazara; Stephen E. Zitney; Urmila M. Diwekara

    2010-01-01

    Integrated gasification combined cycle (IGCC) technology has been considered as an important alternative for efficient power systems that can reduce fuel consumption and CO2 emissions. One of the technological schemes combines water-gas shift reaction and chemical-looping combustion as post gasification techniques in order to produce sequestration-ready CO2 and potentially reduce the size of the gas turbine. However, these schemes have not been energetically integrated and process synthesis techniques can be applied to obtain an optimal flowsheet. This work studies the heat exchange network synthesis (HENS) for the water-gas shift reaction train employing a set of alternative designs provided by Aspen energy analyzer (AEA) and combined in a process superstructure that was simulated in Aspen Plus (AP). This approach allows a rigorous evaluation of the alternative designs and their combinations avoiding all the AEA simplifications (linearized models of heat exchangers). A CAPE-OPEN compliant capability which makes use of a MINLP algorithm for sequential modular simulators was employed to obtain a heat exchange network that provided a cost of energy that was 27% lower than the base case. Highly influential parameters for the pos gasification technologies (i.e. CO/steam ratio, gasifier temperature and pressure) were calculated to obtain the minimum cost of energy while chemical looping parameters (oxidation and reduction temperature) were ensured to be satisfied.

  10. Quantitative analysis of deuterium using the isotopic effect on quaternary {sup 13}C NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Darwish, Tamim A., E-mail: tamim.darwish@ansto.gov.au [National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Locked Bag 21, Kirrawee DC, NSW 2232 (Australia); Yepuri, Nageshwar Rao; Holden, Peter J. [National Deuteration Facility, Australian Nuclear Science and Technology Organisation, Locked Bag 21, Kirrawee DC, NSW 2232 (Australia); James, Michael [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia)

    2016-07-13

    Quantitative analysis of specifically deuterated compounds can be achieved by a number of conventional methods, such as mass spectroscopy, or by quantifying the residual {sup 1}H NMR signals compared to signals from internal standards. However, site specific quantification using these methods becomes challenging when dealing with non-specifically or randomly deuterated compounds that are produced by metal catalyzed hydrothermal reactions in D{sub 2}O, one of the most convenient deuteration methods. In this study, deuterium-induced NMR isotope shifts of quaternary {sup 13}C resonances neighboring deuterated sites have been utilized to quantify the degree of isotope labeling of molecular sites in non-specifically deuterated molecules. By probing {sup 13}C NMR signals while decoupling both proton and deuterium nuclei, it is possible to resolve {sup 13}C resonances of the different isotopologues based on the isotopic shifts and the degree of deuteration of the carbon atoms. We demonstrate that in different isotopologues, the same quaternary carbon, neighboring partially deuterated carbon atoms, are affected to an equal extent by relaxation. Decoupling both nuclei ({sup 1}H, {sup 2}H) resolves closely separated quaternary {sup 13}C signals of the different isotopologues, and allows their accurate integration and quantification under short relaxation delays (D1 = 1 s) and hence fast accumulative spectral acquisition. We have performed a number of approaches to quantify the deuterium content at different specific sites to demonstrate a convenient and generic analysis method for use in randomly deuterated molecules, or in cases of specifically deuterated molecules where back-exchange processes may take place during work up. - Graphical abstract: The relative intensities of quaternary {sup 13}C {"1H,"2H} resonances are equal despite the different relaxation delays, allowing the relative abundance of the different deuterated isotopologues to be calculated using NMR fast

  11. On the tensor Permutation Matrices

    CERN Document Server

    Rakotonirina, Christian

    2011-01-01

    A property that tensor permutation matrices permutate tensor product of rectangle matrices is shown. Some examples, in the particular case of tensor commutation matrices, for studying some linear matricial equations are given.

  12. Weyl compatible tensors

    CERN Document Server

    Mantica, Carlo A

    2012-01-01

    The algebraic condition of Riemann compatibility for symmetric tensors generalizes the differential Codazzi condition, but preserves much of the geometric content. The compatibility condition can be extended to other curvature tensors. This paper is about Weyl compatible tensors and vectors. In particular it is shown that the existence of a Weyl compatible vector implies the Weyl tensor to be algebraically special, and it is a necessary and sufficient condition for the magnetic part to vanish. Some theorems (Derdzinski and Shen, Hall) are extended to the broader hypothesis of Weyl or Riemann compatibility. Weyl compatibility includes conditions that were investigated in the literature of general relativity (as McIntosh et al.). Hypersurfaces of pseudo Euclidean spaces provide a simple example of Weyl compatible Ricci tensor.

  13. Liver fat quantification: Comparison of dual-echo and triple-echo chemical shift MRI to MR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Satkunasingham, Janakan; Besa, Cecilia [Department of Radiology, Body MRI, Icahn School of Medicine at Mount Sinai, One Gustave Levy Place, New York, NY 10029 (United States); Translational and Molecular Imaging Institute, Icahn School of Medicine at Mount Sinai, One Gustave Levy Place, New York, NY 10029 (United States); Bane, Octavia [Translational and Molecular Imaging Institute, Icahn School of Medicine at Mount Sinai, One Gustave Levy Place, New York, NY 10029 (United States); Shah, Ami [Department of Radiology, Body MRI, Icahn School of Medicine at Mount Sinai, One Gustave Levy Place, New York, NY 10029 (United States); Oliveira, André de; Gilson, Wesley D.; Kannengiesser, Stephan [Siemens AG, Healthcare Sector, Erlangen (Germany); Taouli, Bachir, E-mail: bachir.taouli@mountsinai.org [Department of Radiology, Body MRI, Icahn School of Medicine at Mount Sinai, One Gustave Levy Place, New York, NY 10029 (United States); Translational and Molecular Imaging Institute, Icahn School of Medicine at Mount Sinai, One Gustave Levy Place, New York, NY 10029 (United States)

    2015-08-15

    Highlights: • We present a large cohort of patients who underwent dual and triple echo chemical shift imaging against multi-echo T{sub 2} corrected MR spectroscopy (MRS) for liver fat quantification. • Our data suggests that a triple-echo sequence is highly accurate for detection of liver fat, even in the presence of T{sub 2}{sup *} shortening, with minor discrepancies when compared with the advanced fat quantification method. - Abstract: Purpose: To assess the diagnostic value of MRI using dual-echo (2PD) and triple-echo (3PD) chemical shift imaging for liver fat quantification against multi-echo T{sub 2} corrected MR spectroscopy (MRS) used as the reference standard, and examine the effect of T{sub 2}{sup *} imaging on accuracy of MRI for fat quantification. Materials and methods: Patients who underwent 1.5 T liver MRI that incorporated 2PD, 3PD, multi-echo T{sub 2}{sup *} and MRS were included in this IRB approved prospective study. Regions of interest were placed in the liver to measure fat fraction (FF) with 2PD and 3PD and compared with MRS-FF. A random subset of 25 patients with a wide range of MRS-FF was analyzed with an advanced FF calculation method, to prove concordance with the 3PD. The statistical analysis included correlation stratified according to T{sub 2}{sup *}, Bland-Altman analysis, and calculation of diagnostic accuracy for detection of MRS-FF > 6.25%. Results: 220 MRI studies were identified in 217 patients (mean BMI 28.0 ± 5.6). 57/217 (26.2%) patients demonstrated liver steatosis (MRS-FF > 6.25%). Bland-Altman analysis revealed strong agreement between 3PD and MRS (mean ± 1.96 SD: −0.5% ± 4.6%) and weaker agreement between 2PD and MRS (4.7% ± 16.0%). Sensitivity of 3PD for diagnosing FF> 6.25% was higher than that of 2PD. 3PD-FF showed minor discrepancies (coefficient of variation <10%) from FF measured with the advanced method. Conclusion: Our large series study validates the use of 3PD chemical shift sequence for detection of

  14. Chemical structure elucidation from ¹³C NMR chemical shifts: efficient data processing using bipartite matching and maximal clique algorithms.

    Science.gov (United States)

    Koichi, Shungo; Arisaka, Masaki; Koshino, Hiroyuki; Aoki, Atsushi; Iwata, Satoru; Uno, Takeaki; Satoh, Hiroko

    2014-04-28

    Computer-assisted chemical structure elucidation has been intensively studied since the first use of computers in chemistry in the 1960s. Most of the existing elucidators use a structure-spectrum database to obtain clues about the correct structure. Such a structure-spectrum database is expected to grow on a daily basis. Hence, the necessity to develop an efficient structure elucidation system that can adapt to the growth of a database has been also growing. Therefore, we have developed a new elucidator using practically efficient graph algorithms, including the convex bipartite matching, weighted bipartite matching, and Bron-Kerbosch maximal clique algorithms. The utilization of the two matching algorithms especially is a novel point of our elucidator. Because of these sophisticated algorithms, the elucidator exactly produces a correct structure if all of the fragments are included in the database. Even if not all of the fragments are in the database, the elucidator proposes relevant substructures that can help chemists to identify the actual chemical structures. The elucidator, called the CAST/CNMR Structure Elucidator, plays a complementary role to the CAST/CNMR Chemical Shift Predictor, and together these two functions can be used to analyze the structures of organic compounds.

  15. Tensor Network Skeletonization

    CERN Document Server

    Ying, Lexing

    2016-01-01

    We introduce a new coarse-graining algorithm, tensor network skeletonization, for the numerical computation of tensor networks. This approach utilizes a structure-preserving skeletonization procedure to remove short-range correlations effectively at every scale. This approach is first presented in the setting of 2D statistical Ising model and is then extended to higher dimensional tensor networks and disordered systems. When applied to the Euclidean path integral formulation, this approach also gives rise to new efficient representations of the ground states for 1D and 2D quantum Ising models.

  16. Obtaining the Weyl tensor from the Bel-Robinson tensor

    CERN Document Server

    Ferrando, Joan J; 10.1007/s10714-009-0921-8

    2010-01-01

    The algebraic study of the Bel-Robinson tensor proposed and initiated in a previous work (Gen. Relativ. Gravit. {\\bf 41}, see ref [11]) is achieved. The canonical form of the different algebraic types is obtained in terms of Bel-Robinson eigen-tensors. An algorithmic determination of the Weyl tensor from the Bel-Robinson tensor is presented.

  17. Chemical shift powder spectra enhanced by multiple-contact cross-polarization under slow magic-angle spinning

    Science.gov (United States)

    Raya, Jésus; Perrone, Barbara; Hirschinger, Jérôme

    2013-02-01

    A simple multiple-contact cross-polarization (CP) scheme is applied to a powder sample of ferrocene and β-calcium formate under static and magic-angle spinning (MAS) conditions. The method is described analytically through the density matrix formalism. We show that multiple equilibrations-re-equilibrations with the proton spin bath improves the polarization transfer efficiency at short contact times and provides higher signal enhancements than state-of-the art techniques such as adiabatic passage through the Hartmann-Hahn condition CP (APHH-CP) when MAS is applied. The resulting chemical shift powder spectra then are identical to the ones obtained by using ROtor-Directed Exchange of Orientations CP (APHH-RODEO-CP) with intensity gains of a factor 1.1-1.3.

  18. 13C-NMR chemical shift databases as a quick tool to evaluate structural models of humic substances

    DEFF Research Database (Denmark)

    Nyrop Albers, Christian; Hansen, Poul Erik

    2010-01-01

    Models for humic and fulvic acids are discussed based on 13C liquid state NMR spectra combined with results from elemental analysis and titration studies. The analysis of NMR spectra is based on a full reconstruction of the NMR spectrum done with help of 13C-NMR data bases by adding up chemical...... side missing structural elements in the models can be suggested. A number of proposed structures for humic and fulvic acids are discussed based on the above analysis....... shifts of all substructures from the proposed models. A full reconstruction makes sure that all carbons are accounted for and enables on the negative side to discuss structural elements identified from recorded spectra of humic substances that cannot be observed in the simulated spectrum. On the positive...

  19. Chemical shift powder spectra enhanced by multiple-contact cross-polarization under slow magic-angle spinning.

    Science.gov (United States)

    Raya, Jésus; Perrone, Barbara; Hirschinger, Jérôme

    2013-02-01

    A simple multiple-contact cross-polarization (CP) scheme is applied to a powder sample of ferrocene and β-calcium formate under static and magic-angle spinning (MAS) conditions. The method is described analytically through the density matrix formalism. We show that multiple equilibrations-re-equilibrations with the proton spin bath improves the polarization transfer efficiency at short contact times and provides higher signal enhancements than state-of-the art techniques such as adiabatic passage through the Hartmann-Hahn condition CP (APHH-CP) when MAS is applied. The resulting chemical shift powder spectra then are identical to the ones obtained by using ROtor-Directed Exchange of Orientations CP (APHH-RODEO-CP) with intensity gains of a factor 1.1-1.3.

  20. Portable Sequentially Shifted Excitation Raman spectroscopy as an innovative tool for in situ chemical interrogation of painted surfaces.

    Science.gov (United States)

    Conti, Claudia; Botteon, Alessandra; Bertasa, Moira; Colombo, Chiara; Realini, Marco; Sali, Diego

    2016-08-07

    We present the first validation and application of portable Sequentially Shifted Excitation (SSE) Raman spectroscopy for the survey of painted layers in art. The method enables the acquisition of shifted Raman spectra and the recovery of the spectral data through the application of a suitable reconstruction algorithm. The technique has a great potentiality in art where commonly a strong fluorescence obscures the Raman signal of the target, especially when conventional portable Raman spectrometers are used for in situ analyses. Firstly, the analytical capability of portable SSE Raman spectroscopy is critically discussed using reference materials and laboratory specimens, comparing its results with other conventional high performance laboratory instruments (benchtop FT-Raman and dispersive Raman spectrometers with an external fiber optic probe); secondly, it is applied directly in situ to study the complex polychromy of Italian prestigious terracotta sculptures of the 16(th) century. Portable SSE Raman spectroscopy represents a new investigation modality in art, expanding the portfolio of non-invasive, chemically specific analytical tools.

  1. Microscopic structures of ionic liquids 1-ethyl-3-methylimidazolium tetrafluoroborate in water probed by the relative chemical shift

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The relative chemical shifts (△δ) △δwere put forward to investigate the microscopic structure of 1-ethyl-3-methyl-imidazolium tetrafluoroborate (EmimBF4) during the dilution process with water.The concentration-dependent △δ(C2)H-(C4)H,△δ(C2)H-(C5)H and △δ(C4)H-(C5)H were analyzed.The results reveal that the variations of the microscopic structures of three aromatic protons are inconsistent.The strength of the H-bond between water and three aromatic protons follows the order:(C2)H···O > (C4)H···O > (C5)H···O.The concentration-dependent △δ(C6)H-(C7)H and △δ(C6)H-(C8)H indicate the formation of the H-bonds of (Calkyl)H···O is impossible,and more water is located around (C6)H than around (C7)H or (C8)H.The concentration-dependent △δ(C2)H-(C4)H and △δ(C2)H-(C5)H both increase rapidly when xwater > 0.9 or so,suggesting the ionic pairs of EmimBF4 are dissociated rapidly.The turning points of concentration-dependent △δ(C2)H-(C4)H and △δ(C2)H-(C5)H indicate that some physical properties of the EmimBF4/water mixtures also change at the corresponding concentration point.The microscopic structures of EmimBF4 in water could be clearly detected by the relative chemical shifts.

  2. Thickness-Dependent Binding Energy Shift in Few-Layer MoS2 Grown by Chemical Vapor Deposition.

    Science.gov (United States)

    Lin, Yu-Kai; Chen, Ruei-San; Chou, Tsu-Chin; Lee, Yi-Hsin; Chen, Yang-Fang; Chen, Kuei-Hsien; Chen, Li-Chyong

    2016-08-31

    The thickness-dependent surface states of MoS2 thin films grown by the chemical vapor deposition process on the SiO2-Si substrates are investigated by X-ray photoelectron spectroscopy. Raman and high-resolution transmission electron microscopy suggest the thicknesses of MoS2 films to be ranging from 3 to 10 layers. Both the core levels and valence band edges of MoS2 shift downward ∼0.2 eV as the film thickness increases, which can be ascribed to the Fermi level variations resulting from the surface states and bulk defects. Grainy features observed from the atomic force microscopy topographies, and sulfur-vacancy-induced defect states illustrated at the valence band spectra imply the generation of surface states that causes the downward band bending at the n-type MoS2 surface. Bulk defects in thick MoS2 may also influence the Fermi level oppositely compared to the surface states. When Au contacts with our MoS2 thin films, the Fermi level downshifts and the binding energy reduces due to the hole-doping characteristics of Au and easy charge transfer from the surface defect sites of MoS2. The shift of the onset potentials in hydrogen evolution reaction and the evolution of charge-transfer resistances extracted from the impedance measurement also indicate the Fermi level varies with MoS2 film thickness. The tunable Fermi level and the high chemical stability make our MoS2 a potential catalyst. The observed thickness-dependent properties can also be applied to other transition-metal dichalcogenides (TMDs), and facilitates the development in the low-dimensional electronic devices and catalysts.

  3. Zero discharge tanning: a shift from chemical to biocatalytic leather processing.

    Science.gov (United States)

    Thanikaivelan, Palanisamy; Rao, Jonnalagadda Raghava; Nair, Balachandran Unni; Ramasami, Thirumalachari

    2002-10-01

    Beam house processes (Beam house processes generally mean liming-reliming processes, which employ beam.) contribute more than 60% of the total pollution from leather processing. The use of lime and sodium sulfide is of environmental concern (1, 2). Recently, the authors have developed an enzyme-based dehairing assisted with a very low amount of sodium sulfide, which completely avoids the use of lime. However, the dehaired pelt requires opening up of fiber bundles for further processing, where lime is employed to achieve this through osmotic swelling. Huge amounts of lime sludge and total solids are the main drawbacks of lime. An alternative bioprocess, based on alpha-amylase for fiber opening, has been attempted after enzymatic unhairing. This totally eliminates the use of lime in leather processing. This method enables subsequent processes and operations in leather making feasible without a deliming process. A control experiment was run in parallel using conventional liming-reliming processes. It has been found that the extent of opening up of fiber bundles using alpha-amylase is comparable to that of the control. This has been substantiated through scanning electron microscopic, stratigraphic chrome distribution analysis, and softness measurements. Performance of the leathers is shown to be on a par with leathers produced by the conventional process through physical and hand evaluation. Importantly, softness of the leathers is numerically proven to be comparable with that of control. The process also demonstrates reduction in chemical oxygen demand load by 45% and total solids load by 20% compared to the conventional process. The total dry sludge from the beam house processes is brought down from 152 to 8 kg for processing 1 ton of raw hides.

  4. Comparison of experimental and DFT-calculated NMR chemical shifts of 2-amino and 2-hydroxyl substituted phenyl benzimidazoles, benzoxazoles and benzothiazoles in four solvents using the IEF-PCM solvation model.

    Science.gov (United States)

    Pierens, Gregory K; Venkatachalam, T K; Reutens, David C

    2016-04-01

    A comparative study of experimental and calculated NMR chemical shifts of six compounds comprising 2-amino and 2-hydroxy phenyl benzoxazoles/benzothiazoles/benzimidazoles in four solvents is reported. The benzimidazoles showed interesting spectral characteristics, which are discussed. The proton and carbon chemical shifts were similar for all solvents. The largest chemical shift deviations were observed in benzene. The chemical shifts were calculated with density functional theory using a suite of four functionals and basis set combinations. The calculated chemical shifts revealed a good match to the experimentally observed values in most of the solvents. The mean absolute error was used as the primary metric. The use of an additional metric is suggested, which is based on the order of chemical shifts. The DP4 probability measures were also used to compare the experimental and calculated chemical shifts for each compound in the four solvents. Copyright © 2015 John Wiley & Sons, Ltd.

  5. Basis Tensor Gauge Theory

    CERN Document Server

    Chung, Daniel J H

    2016-01-01

    We reformulate gauge theories in analogy with the vierbein formalism of general relativity. More specifically, we reformulate gauge theories such that their gauge dynamical degrees of freedom are local fields that transform linearly under the dual representation of the charged matter field. These local fields, which naively have the interpretation of non-local operators similar to Wilson lines, satisfy constraint equations. A set of basis tensor fields are used to solve these constraint equations, and their field theory is constructed. A new local symmetry in terms of the basis tensor fields is used to make this field theory local and maintain a Hamiltonian that is bounded from below. The field theory of the basis tensor fields is what we call the basis tensor gauge theory.

  6. Hot plasma dielectric tensor

    NARCIS (Netherlands)

    Westerhof, E.

    1996-01-01

    The hot plasma dielectric tensor is discussed in its various approximations. Collisionless cyclotron resonant damping and ion/electron Bernstein waves are discussed to exemplify the significance of a kinetic description of plasma waves.

  7. Tensors and their applications

    CERN Document Server

    Islam, Nazrul

    2006-01-01

    About the Book: The book is written is in easy-to-read style with corresponding examples. The main aim of this book is to precisely explain the fundamentals of Tensors and their applications to Mechanics, Elasticity, Theory of Relativity, Electromagnetic, Riemannian Geometry and many other disciplines of science and engineering, in a lucid manner. The text has been explained section wise, every concept has been narrated in the form of definition, examples and questions related to the concept taught. The overall package of the book is highly useful and interesting for the people associated with the field. Contents: Preliminaries Tensor Algebra Metric Tensor and Riemannian Metric Christoffel`s Symbols and Covariant Differentiation Riemann-Christoffel Tensor The e-Systems and the Generalized Krönecker Deltas Geometry Analytical Mechanics Curvature of a Curve, Geodesic Parallelism of Vectors Ricci`s Coefficients of Rotation and Congruence Hyper Surfaces

  8. Tensor Network Renormalization.

    Science.gov (United States)

    Evenbly, G; Vidal, G

    2015-10-30

    We introduce a coarse-graining transformation for tensor networks that can be applied to study both the partition function of a classical statistical system and the Euclidean path integral of a quantum many-body system. The scheme is based upon the insertion of optimized unitary and isometric tensors (disentanglers and isometries) into the tensor network and has, as its key feature, the ability to remove short-range entanglement or correlations at each coarse-graining step. Removal of short-range entanglement results in scale invariance being explicitly recovered at criticality. In this way we obtain a proper renormalization group flow (in the space of tensors), one that in particular (i) is computationally sustainable, even for critical systems, and (ii) has the correct structure of fixed points, both at criticality and away from it. We demonstrate the proposed approach in the context of the 2D classical Ising model.

  9. High-Frequency (1)H NMR Chemical Shifts of Sn(II) and Pb(II) Hydrides Induced by Relativistic Effects: Quest for Pb(II) Hydrides.

    Science.gov (United States)

    Vícha, Jan; Marek, Radek; Straka, Michal

    2016-10-17

    The role of relativistic effects on (1)H NMR chemical shifts of Sn(II) and Pb(II) hydrides is investigated by using fully relativistic DFT calculations. The stability of possible Pb(II) hydride isomers is studied together with their (1)H NMR chemical shifts, which are predicted in the high-frequency region, up to 90 ppm. These (1)H signals are dictated by sizable relativistic contributions due to spin-orbit coupling at the heavy atom and can be as large as 80 ppm for a hydrogen atom bound to Pb(II). Such high-frequency (1)H NMR chemical shifts of Pb(II) hydride resonances cannot be detected in the (1)H NMR spectra with standard experimental setup. Extended (1)H NMR spectral ranges are thus suggested for studies of Pb(II) compounds. Modulation of spin-orbit relativistic contribution to (1)H NMR chemical shift is found to be important also in the experimentally known Sn(II) hydrides. Because the (1)H NMR chemical shifts were found to be rather sensitive to the changes in the coordination sphere of the central metal in both Sn(II) and Pb(II) hydrides, their application for structural investigation is suggested.

  10. Tensor-tensor theory of gravitation

    CERN Document Server

    Gogberashvili, Merab

    1996-01-01

    We consider the standard gauge theory of Poincar\\'{e} group, realizing as a subgroup of GL(5. R). The main problem of this theory was appearing of the fields connected with non-Lorentz symmetries, whose physical sense was unclear. In this paper we treat the gravitation as a Higgs-Goldstone field, and the translation gauge field as a new tensor field. The effective metric tensor in this case is hybrid of two tensor fields. In the linear approximation the massive translation gauge field can give the Yukava type correction to the Newtons potential. Also outer potentials of a sphere and ball of the same mass are different in this case. Corrections to the standard Einshtein post Newtonian formulas of the light deflection and radar echo delay is obtained. The string like solution of the nonlinear equations of the translation gauge fields is found. This objects can results a Aharonov-Bohm type effect even for the spinless particles. They can provide density fluctuations in the early universe, necessary for galaxy fo...

  11. Tensor scale-based image registration

    Science.gov (United States)

    Saha, Punam K.; Zhang, Hui; Udupa, Jayaram K.; Gee, James C.

    2003-05-01

    Tangible solutions to image registration are paramount in longitudinal as well as multi-modal medical imaging studies. In this paper, we introduce tensor scale - a recently developed local morphometric parameter - in rigid image registration. A tensor scale-based registration method incorporates local structure size, orientation and anisotropy into the matching criterion, and therefore, allows efficient multi-modal image registration and holds potential to overcome the effects of intensity inhomogeneity in MRI. Two classes of two-dimensional image registration methods are proposed - (1) that computes angular shift between two images by correlating their tensor scale orientation histogram, and (2) that registers two images by maximizing the similarity of tensor scale features. Results of applications of the proposed methods on proton density and T2-weighted MR brain images of (1) the same slice of the same subject, and (2) different slices of the same subject are presented. The basic superiority of tensor scale-based registration over intensity-based registration is that it may allow the use of local Gestalts formed by the intensity patterns over the image instead of simply considering intensities as isolated events at the pixel level. This would be helpful in dealing with the effects of intensity inhomogeneity and noise in MRI.

  12. Predictions of the fluorine NMR chemical shifts of perfluorinated carboxylic acids, CnF(2n+1)COOH (n = 6-8).

    Science.gov (United States)

    Liu, Zizhong; Goddard, John D

    2009-12-17

    Perfluorinated carboxylic acids (PFCAs) are a class of persistent environmental pollutants. Commercially available PFCAs are mixtures of linear and branched isomers, possibly with impurities. Different isomers have different physical and chemical properties and toxicities. However, little is known about the properties and the finer details of the structures of the individual branched isomers. Full geometry optimizations for the linear n-alkane (C(6)-C(27)) PFCAs indicated that all have helical structures. The helical angle increases slightly with increasing chain length, from 16.3 degrees in C(6)F(13)COOH to 17.0 degrees in C(27)F(55)COOH. This study predicts (19)F NMR parameters for 69 linear and branched isomers of the perfluoro carboxylic acids C(6)F(13)COOH, C(7)F(15)COOH, and C(8)F(17)COOH. B3LYP-GIAO/6-31++G(d,p)//B3LYP/6-31G(d,p) was used for the NMR calculations with analysis of the chemical shifts by the natural bond orbital method. The predictions of the (19)F chemical shifts revealed the differences among the CF(3), CF(2), and CF groups. In general, the absolute values for the chemical shifts for the CF(3) group are smaller than 90 ppm, for the CF larger than 160 ppm, and for the CF(2) between 110 and 130 ppm. The chemical shifts of the branched isomers are smaller in magnitude than the linear ones. The decrease is correlated with the steric hindrance of the CF(3) groups, the more hindered the CF(3), the greater the decrease in the (19)F chemical shifts. The predicted (19)F chemical shifts are similar to those for analogous perfluoro compounds with other terminal functional groups such as -SO(3)H or -SO(3)NH(2)CH(2)CH(3).

  13. A Review of Tensors and Tensor Signal Processing

    Science.gov (United States)

    Cammoun, L.; Castaño-Moraga, C. A.; Muñoz-Moreno, E.; Sosa-Cabrera, D.; Acar, B.; Rodriguez-Florido, M. A.; Brun, A.; Knutsson, H.; Thiran, J. P.

    Tensors have been broadly used in mathematics and physics, since they are a generalization of scalars or vectors and allow to represent more complex properties. In this chapter we present an overview of some tensor applications, especially those focused on the image processing field. From a mathematical point of view, a lot of work has been developed about tensor calculus, which obviously is more complex than scalar or vectorial calculus. Moreover, tensors can represent the metric of a vector space, which is very useful in the field of differential geometry. In physics, tensors have been used to describe several magnitudes, such as the strain or stress of materials. In solid mechanics, tensors are used to define the generalized Hooke’s law, where a fourth order tensor relates the strain and stress tensors. In fluid dynamics, the velocity gradient tensor provides information about the vorticity and the strain of the fluids. Also an electromagnetic tensor is defined, that simplifies the notation of the Maxwell equations. But tensors are not constrained to physics and mathematics. They have been used, for instance, in medical imaging, where we can highlight two applications: the diffusion tensor image, which represents how molecules diffuse inside the tissues and is broadly used for brain imaging; and the tensorial elastography, which computes the strain and vorticity tensor to analyze the tissues properties. Tensors have also been used in computer vision to provide information about the local structure or to define anisotropic image filters.

  14. A recursive approach to the reduction of tensor Feynman integrals

    CERN Document Server

    Diakonidis, Theodoros; Riemann, Tord; Tausk, Bas

    2010-01-01

    We describe a new, convenient, recursive tensor integral reduction scheme for one-loop $n$-point Feynman integrals. The reduction is based on the algebraic Davydychev-Tarasov formalism where the tensors are represented by scalars with shifted dimensions and indices, and then expressed by conventional scalars with generalized recurrence relations. The scheme is worked out explicitly for up to $n=6$ external legs and for tensor ranks $R\\leq n$. The tensors are represented by scalar one- to four-point functions in $d$ dimensions. For the evaluation of them, the Fortran code for the tensor reductions has to be linked with a package like QCDloop or LoopTools/FF. Typical numerical results are presented.

  15. High accuracy NMR chemical shift corrected for bulk magnetization as a tool for structural elucidation of dilutable microemulsions. Part 1 - Proof of concept.

    Science.gov (United States)

    Hoffman, Roy E; Darmon, Eliezer; Aserin, Abraham; Garti, Nissim

    2016-02-01

    In microemulsions, changes in droplet size and shape and possible transformations occur under various conditions. They are difficult to characterize by most analytical tools because of their nano-sized structure and dynamic nature. Several methods are usually combined to obtain reliable information, guiding the scientist in understanding their physical behavior. We felt that there is a need for a technique that complements those in use today in order to provide more information on the microemulsion behavior, mainly as a function of dilution with water. The improvement of NMR chemical shift measurements independent of bulk magnetization effects makes it possible to study the very weak intermolecular chemical shift effects. In the present study, we used NMR high resolution magic angle spinning to measure the chemical shift very accurately, free of bulk magnetization effects. The chemical shift of microemulsion components is measured as a function of the water content in order to validate the method in an interesting and promising, U-type dilutable microemulsion, which had been previously studied by a variety of techniques. Phase transition points of the microemulsion (O/W, bicontinuous, W/O) and changes in droplet shape were successfully detected using high-accuracy chemical shift measurements. We analyzed the results and found them to be compatible with the previous studies, paving the way for high-accuracy chemical shifts to be used for the study of other microemulsion systems. We detected two transition points along the water dilution line of the concentrate (reverse micelles) corresponding to the transition from swollen W/O nano-droplets to bicontinuous to the O/W droplets along with the changes in the droplets' sizes and shapes. The method seems to be in excellent agreement with other previously studied techniques and shows the advantage of this easy and valid technique.

  16. Effect of Tensor Correlations on Gamow-Teller States in 90Zr and 208Pb

    CERN Document Server

    Bai, C L; Zhang, H Q; Zhang, X Z; Colò, G; Xu, F R

    2008-01-01

    The tensor terms of the Skyrme effective interaction are included in the self-consistent Hartree-Fock plus Random Phase Approximation (HF+RPA) model. The Gamow-Teller (GT) strength function of 90Zr and 208Pb are calculated with and without the tensor terms. The main peaks are moved downwards by about 2 MeV when including the tensor contribution. About 10% of the non-energy weighted sum rule is shifted to the excitation energy region above 30 MeV by the RPA tensor correlations. The contribution of the tensor terms to the energy weighted sum rule is given analytically, and compared to the outcome of RPA.

  17. Tensors, relativity, and cosmology

    CERN Document Server

    Dalarsson, Mirjana

    2015-01-01

    Tensors, Relativity, and Cosmology, Second Edition, combines relativity, astrophysics, and cosmology in a single volume, providing a simplified introduction to each subject that is followed by detailed mathematical derivations. The book includes a section on general relativity that gives the case for a curved space-time, presents the mathematical background (tensor calculus, Riemannian geometry), discusses the Einstein equation and its solutions (including black holes and Penrose processes), and considers the energy-momentum tensor for various solutions. In addition, a section on relativistic astrophysics discusses stellar contraction and collapse, neutron stars and their equations of state, black holes, and accretion onto collapsed objects, with a final section on cosmology discussing cosmological models, observational tests, and scenarios for the early universe. This fully revised and updated second edition includes new material on relativistic effects, such as the behavior of clocks and measuring rods in m...

  18. Symmetric tensor decomposition

    CERN Document Server

    Brachat, Jerome; Mourrain, Bernard; Tsigaridas, Elias

    2009-01-01

    We present an algorithm for decomposing a symmetric tensor, of dimension n and order d as a sum of rank-1 symmetric tensors, extending the algorithm of Sylvester devised in 1886 for binary forms. We recall the correspondence between the decomposition of a homogeneous polynomial in n variables of total degree d as a sum of powers of linear forms (Waring's problem), incidence properties on secant varieties of the Veronese Variety and the representation of linear forms as a linear combination of evaluations at distinct points. Then we reformulate Sylvester's approach from the dual point of view. Exploiting this duality, we propose necessary and sufficient conditions for the existence of such a decomposition of a given rank, using the properties of Hankel (and quasi-Hankel) matrices, derived from multivariate polynomials and normal form computations. This leads to the resolution of polynomial equations of small degree in non-generic cases. We propose a new algorithm for symmetric tensor decomposition, based on th...

  19. Shifting Phases for Patchy Particles - Effect of mutagenesis and chemical modification on the phase diagram of human gamma D crystallin

    Science.gov (United States)

    McManus, Jennifer J.; James, Susan; McNamara, Ruth; Quinn, Michelle

    2014-03-01

    Single mutations in human gamma D crystallin (HGD), a protein found in the eye lens are associated with several childhood cataracts. Phase diagrams for several of these protein mutants have been measured and reveal that phase boundaries are shifted compared with the native protein, leading to condensation of protein in a physiologically relevant regime. Using HGD as a model protein, we have constructed phase diagrams for double mutants of the protein, incorporating two single amino acid substitutions for which phase diagrams are already known. In doing so, the characteristics of each of the single mutations are maintained but both are now present in the same protein particle. While these proteins are not of interest physiologically, this strategy allows the controlled synthesis of nano-scale patchy particles in which features associated with a known phase behavior can be included. It can also provide a strategy for the controlled crystallisation of proteins. Phase boundaries also change after the chemical modification of the protein, through the covalent attachment of fluorescent labels, for example, and this will also be discussed. The authors acknowledge Science Foundation Ireland Stokes Lectureship and Grant 11/RFP.1/PHY/3165. The authors also acknowledge the Irish Research Council and the John and Pat Hume Scholarship.

  20. Molecular structure and vibrational and chemical shift assignments of 3'-chloro-4-dimethylamino azobenzene by DFT calculations.

    Science.gov (United States)

    Toy, Mehmet; Tanak, Hasan

    2016-01-05

    In the present work, a combined experimental and theoretical study on ground state molecular structure, spectroscopic and nonlinear optical properties of azo compound 3'-chloro-4-dimethlamino azobenzene are reported. The molecular geometry, vibrational wavenumbers and the first order hyperpolarizability of the title compound were calculated with the help of density functional theory computations. The optimized geometric parameters obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The vibrational transitions were identified based on the recorded FT-IR spectra in the range of 4000-400cm(-1) for solid state. The (1)H isotropic chemical shifts with respect to TMS were also calculated using the gauge independent atomic orbital (GIAO) method and compared with the experimental data. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted, and good agreement is determined with the experimental ones. To investigate the NLO properties of the title compound, the polarizability and the first hyperpolarizability were calculated using the density functional B3LYP method with the 6-311++G(d,p) basis set. According to results, the title compound exhibits non-zero first hyperpolarizability value revealing second order NLO behavior. In addition, DFT calculations of the title compound, molecular electrostatic potential and frontier molecular orbitals were also performed at 6-311++G(d,p) level of theory.

  1. 13C-detected NMR experiments for measuring chemical shifts and coupling constants in nucleic acid bases.

    Science.gov (United States)

    Fiala, Radovan; Sklenár, Vladimír

    2007-10-01

    The paper presents a set of two-dimensional experiments that utilize direct (13)C detection to provide proton-carbon, carbon-carbon and carbon-nitrogen correlations in the bases of nucleic acids. The set includes a (13)C-detected proton-carbon correlation experiment for the measurement of (13)C-(13)C couplings, the CaCb experiment for correlating two quaternary carbons, the HCaCb experiment for the (13)C-(13)C correlations in cases where one of the carbons has a proton attached, the HCC-TOCSY experiment for correlating a proton with a network of coupled carbons, and a (13)C-detected (13)C-(15)N correlation experiment for detecting the nitrogen nuclei that cannot be detected via protons. The IPAP procedure is used for extracting the carbon-carbon couplings and/or carbon decoupling in the direct dimension, while the S(3)E procedure is preferred in the indirect dimension of the carbon-nitrogen experiment to obtain the value of the coupling constant. The experiments supply accurate values of (13)C and (15)N chemical shifts and carbon-carbon and carbon-nitrogen coupling constants. These values can help to reveal structural features of nucleic acids either directly or via induced changes when the sample is dissolved in oriented media.

  2. Chemical shifts assignments of the archaeal MC1 protein and a strongly bent 15 base pairs DNA duplex in complex.

    Science.gov (United States)

    Loth, Karine; Landon, Céline; Paquet, Françoise

    2015-04-01

    MC1 is the most abundant architectural protein present in Methanosarcina thermophila CHTI55 in laboratory growth conditions and is structurally unrelated to other DNA-binding proteins. MC1 functions are to shape and to protect DNA against thermal denaturation by binding to it. Therefore, MC1 has a strong affinity for any double-stranded DNA. However, it recognizes and preferentially binds to bent DNA, such as four-way junctions and negatively supercoiled DNA minicircles. Combining NMR data, electron microscopy data, biochemistry, molecular modelisation and docking approaches, we proposed recently a new type of DNA/protein complex, in which the monomeric protein MC1 binds on the concave side of a strongly bent 15 base pairs DNA. We present here the NMR chemical shifts assignments of each partner in the complex, (1)H (15)N MC1 protein and (1)H (13)C (15)N bent duplex DNA, as first step towards the first experimental 3D structure of this new type of DNA/protein complex.

  3. Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.

    Science.gov (United States)

    Jose, K V Jovan; Raghavachari, Krishnan

    2017-03-14

    We present an efficient implementation of the molecules-in-molecules (MIM) fragment-based quantum chemical method for the evaluation of NMR chemical shifts of large biomolecules. Density functional techniques have been employed in conjunction with large basis sets and including the effects of the solvent environment in these calculations. The MIM-NMR method is initially benchmarked on a set of (alanine)10 conformers containing strong intramolecular interactions. The incorporation of a second low level of theory to recover the missing long-range interactions in the primary fragmentation scheme is critical to yield reliable chemical shifts, with a mean absolute deviation (MAD) from direct unfragmented calculations of 0.01 ppm for (1)H chemical shifts and 0.07 ppm for (13)C chemical shifts. In addition, the performance of MIM-NMR has been assessed on two large peptides: the helical portion of ubiquitin ( 1UBQ ) containing 12 residues where the X-ray structure is known, and E6-binding protein of papilloma virus ( 1RIJ ) containing 23 residues where the structure has been derived from solution-phase NMR analysis. The solvation environment is incorporated in these MIM-NMR calculations, either through an explicit, implicit, or a combination of both solvation models. Using an explicit treatment of the solvent molecules within the first solvation sphere (3 Å) and an implicit solvation model for the rest of the interactions, the (1)H and (13)C chemical shifts of ubiquitin show excellent agreement with experiment (mean absolute deviation of 0.31 ppm for (1)H and 1.72 ppm for (13)C), while the larger E6-binding protein yields a mean absolute deviation of 0.34 ppm for (1)H chemical shifts. The proposed MIM-NMR method is computationally cost-effective and provides a substantial speedup relative to conventional full calculations, the largest density functional NMR calculation included in this work involving more than 600 atoms and over 10,000 basis functions. The MIM

  4. Physical components of tensors

    CERN Document Server

    Altman, Wolf

    2014-01-01

    ""This book provides a clear explanation of the mathematical properties of tensors, from a physical perspective. The book is rigorous and concise, yet easy to read and very accessible. The reader will enjoy the wide variety of examples and exercises with solution, which make the book very pedagogical. I believe this can be a very useful book for anyone interested in learning about the mathematics of tensors, no matter the field of study or research. I would definitely like to have this book on my shelf, and use it as a reference in my own lectures."" -Román Orús, Institut für Physik, Jo

  5. Constant time tensor correlation experiments by non-gamma-encoded recoupling pulse sequences.

    Science.gov (United States)

    Mou, Yun; Tsai, Tim W T; Chan, Jerry C C

    2012-10-28

    Constant-time tensor correlation under magic-angle spinning conditions is an important technique in solid-state nuclear magnetic resonance spectroscopy for the measurements of backbone or side-chain torsion angles of polypeptides and proteins. We introduce a general method for the design of constant-time tensor correlation experiments under magic-angle spinning. Our method requires that the amplitude of the average Hamiltonian must depend on all the three Euler angles bringing the principal axis system to the rotor-fixed frame, which is commonly referred to as non-gamma encoding. We abbreviate this novel approach as COrrelation of Non-Gamma-Encoded Experiment (CONGEE), which exploits the orientation-dependence of non-gamma-encoded sequences with respect to the magic-angle rotation axis. By manipulating the relative orientation of the average Hamiltonians created by two non-gamma-encoded sequences, one can obtain a modulation of the detected signal, from which the structural information can be extracted when the tensor orientations relative to the molecular frame are known. CONGEE has a prominent feature that the number of rf pulses and the total pulse sequence duration can be maintained to be constant so that for torsion angle determination the effects of systematic errors owing to the experimental imperfections and/or T(2) effects could be minimized. As a proof of concept, we illustrate the utility of CONGEE in the correlation between the C' chemical shift tensor and the C(α)-H(α) dipolar tensor for the backbone psi angle determination. In addition to a detailed theoretical analysis, numerical simulations and experiments measured for [U-(13)C, (15)N]-L-alanine and N-acetyl-[U-(13)C, (15)N]-D,L-valine are used to validate our approach at a spinning frequency of 20 kHz.

  6. Chemical shift as a probe of molecular interfaces: NMR studies of DNA binding by the three amino-terminal zinc finger domains from transcription factor IIIA

    Energy Technology Data Exchange (ETDEWEB)

    Foster, Mark P.; Wuttke, Deborah S.; Clemens, Karen R.; Jahnke, Wolfgang; Radhakrishnan, Ishwar; Tennant, Linda; Reymond, Martine; Chung, John; Wright, Peter E. [Scripps Research Institute, Department of Molecular Biology and Skaggs Institute for Chemical Biology (United States)

    1998-07-15

    We report the NMR resonance assignments for a macromolecular protein/DNA complex containing the three amino-terminal zinc fingers (92 amino acid residues) of Xenopus laevis TFIIIA (termed zf1-3) bound to the physiological DNA target (15 base pairs), and for the free DNA. Comparisons are made of the chemical shifts of protein backbone{sup 1} H{sup N}, {sup 15}N,{sup 13} C{sup {alpha}} and{sup 13} C{sup {beta}} and DNA base and sugar protons of the free and bound species. Chemical shift changes are analyzed in the context of the structures of the zf1-3/DNA complex to assess the utility of chemical shift change as a probe of molecular interfaces. Chemical shift perturbations that occur upon binding in the zf1-3/DNA complex do not correspond directly to the structural interface, but rather arise from a number of direct and indirect structural and dynamic effects.

  7. Multilinear relations between {sup 13} C NMR chemical shifts of aliphatic halides; Relacoes lineares multiplas entre deslocamentos quimicos em RMN {sup 13} C de haletos alifaticos

    Energy Technology Data Exchange (ETDEWEB)

    Doyama, Julio Toshimi [UNESP, Botucatu, SP (Brazil). Inst. de Biociencias. Dept. de Quimica e Bioquimica; Tornero, Maria Teresinha Trovarelli [UNESP, Botucatu, SP (Brazil). Inst. de Biociencias. Dept. de Bioestatistica; Yoshida, Massayoshi [UNESP, Araraquara, SP (Brazil). Inst. de Quimica. Dept. de Quimica Organica

    1999-07-01

    The {sup 13} C NMR chemical shifts of the {alpha}, {beta}, {gamma} and {delta} carbons of 17 sets of aliphatic halides (F, Cl, Br and I), including mono, bi and tricyclic compounds, can be reproduced by a linear equation composed with two constants and two variables: {delta}{sub RX} = A{sup *} {delta}{sub R-X2}, where A and B are constants derived from multilinear regression of {sup 13} C chemical shifts observed; {delta}{sub R-X}, the chemical shifts of aliphatic halide (R-X); and {delta}{sub R-X1}, {delta}{sub R-X2} the chemical shifts of other halides. It was observed a better correlation for aliphatic bromides (R-X) by using data of aliphatic fluorides (R-X 1) and aliphatic iodides (R-X 2), resulting R{sup 2} of 0.9989 and average absolute deviation (AVG) of 0.39 ppm. For the chlorides (R-X), the better correlation was observed by using data of bromides (R-X 1) was observed better correlation with data of bromides (R-X 1) and iodides (R-X 2), R{sup 2} of 0.997 and AVG of 1.10 ppm. For the iodides (R-X) was observed better correlation with data of fluorides (R-X 1) and bromides (R-X 2), R{sup 2} of 0.9972 and AVG of 0.60 ppm. (author)

  8. The tensor hierarchy algebra

    Energy Technology Data Exchange (ETDEWEB)

    Palmkvist, Jakob, E-mail: palmkvist@ihes.fr [Institut des Hautes Etudes Scientifiques, 35 Route de Chartres, FR-91440 Bures-sur-Yvette (France)

    2014-01-15

    We introduce an infinite-dimensional Lie superalgebra which is an extension of the U-duality Lie algebra of maximal supergravity in D dimensions, for 3 ⩽ D ⩽ 7. The level decomposition with respect to the U-duality Lie algebra gives exactly the tensor hierarchy of representations that arises in gauge deformations of the theory described by an embedding tensor, for all positive levels p. We prove that these representations are always contained in those coming from the associated Borcherds-Kac-Moody superalgebra, and we explain why some of the latter representations are not included in the tensor hierarchy. The most remarkable feature of our Lie superalgebra is that it does not admit a triangular decomposition like a (Borcherds-)Kac-Moody (super)algebra. Instead the Hodge duality relations between level p and D − 2 − p extend to negative p, relating the representations at the first two negative levels to the supersymmetry and closure constraints of the embedding tensor.

  9. Applied tensor stereology

    DEFF Research Database (Denmark)

    Ziegel, Johanna; Nyengaard, Jens Randel; Jensen, Eva B. Vedel

    In the present paper, statistical procedures for estimating shape and orientation of arbitrary three-dimensional particles are developed. The focus of this work is on the case where the particles cannot be observed directly, but only via sections. Volume tensors are used for describing particle s...

  10. Chemical shift of U L3 edges in different uranium compounds obtained by X-ray absorption spectroscopy with synchrotron radiation

    Indian Academy of Sciences (India)

    D Joseph; C Nayak; P Venu Babu; S N Jha; D Bhattacharyya

    2014-05-01

    Uranium L3 X-ray absorption edge was measured in various compounds containing uranium in U4+, U5+ and U6+ oxidation states. The measurements have been carried out at the Energy Dispersive EXAFS beamline (BL-08) at INDUS-2 synchrotron radiation source at RRCAT, Indore. Energy shifts of ∼ 2–3 eV were observed for U L3 edge in the U-compounds compared to their value in elemental U. The different chemical shifts observed for the compounds having the same oxidation state of the cation but different anions or ligands show the effect of different chemical environments surrounding the cations in determining their X-ray absorption edges in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on U cation in the above compounds.

  11. Combining ambiguous chemical shift mapping with structure-based backbone and NOE assignment from 15N-NOESY

    KAUST Repository

    Jang, Richard

    2011-01-01

    Chemical shift mapping is an important technique in NMRbased drug screening for identifying the atoms of a target protein that potentially bind to a drug molecule upon the molecule\\'s introduction in increasing concentrations. The goal is to obtain a mapping of peaks with known residue assignment from the reference spectrum of the unbound protein to peaks with unknown assignment in the target spectrum of the bound protein. Although a series of perturbed spectra help to trace a path from reference peaks to target peaks, a one-to-one mapping generally is not possible, especially for large proteins, due to errors, such as noise peaks, missing peaks, missing but then reappearing, overlapped, and new peaks not associated with any peaks in the reference. Due to these difficulties, the mapping is typically done manually or semi-automatically. However, automated methods are necessary for high-throughput drug screening. We present PeakWalker, a novel peak walking algorithm for fast-exchange systems that models the errors explicitly and performs many-to-one mapping. On the proteins: hBclXL, UbcH5B, and histone H1, it achieves an average accuracy of over 95% with less than 1.5 residues predicted per target peak. Given these mappings as input, we present PeakAssigner, a novel combined structure-based backbone resonance and NOE assignment algorithm that uses just 15N-NOESY, while avoiding TOCSY experiments and 13C- labeling, to resolve the ambiguities for a one-toone mapping. On the three proteins, it achieves an average accuracy of 94% or better. Copyright © 2011 ACM.

  12. The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory.

    Science.gov (United States)

    Skachkov, Dmitry; Krykunov, Mykhaylo; Kadantsev, Eugene; Ziegler, Tom

    2010-05-11

    We present here a method that can calculate NMR shielding tensors from first principles for systems with translational invariance. Our approach is based on Kohn-Sham density functional theory and gauge-including atomic orbitals. Our scheme determines the shielding tensor as the second derivative of the total electronic energy with respect to an external magnetic field and a nuclear magnetic moment. The induced current density due to a periodic perturbation from nuclear magnetic moments is obtained through numerical differentiation, whereas the influence of the responding perturbation in terms of the external magnetic field is evaluated analytically. The method is implemented into the periodic program BAND. It employs a Bloch basis set made up of Slater-type or numeric atomic orbitals and represents the Kohn-Sham potential fully without the use of effective core potentials. Results from calculations of NMR shielding constants based on the present approach are presented for isolated molecules as well as systems with one-, two- and three-dimensional periodicity. The reported values are compared to experiment and results from calculations on cluster models.

  13. Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens model.

    Science.gov (United States)

    Hrobárik, Peter; Hrobáriková, Veronika; Meier, Florian; Repiský, Michal; Komorovský, Stanislav; Kaupp, Martin

    2011-06-09

    State-of-the-art relativistic four-component DFT-GIAO-based calculations of (1)H NMR chemical shifts of a series of 3d, 4d, and 5d transition-metal hydrides have revealed significant spin-orbit-induced heavy atom effects on the hydride shifts, in particular for several 4d and 5d complexes. The spin-orbit (SO) effects provide substantial, in some cases even the dominant, contributions to the well-known characteristic high-field hydride shifts of complexes with a partially filled d-shell, and thereby augment the Buckingham-Stephens model of off-center paramagnetic ring currents. In contrast, complexes with a 4d(10) and 5d(10) configuration exhibit large deshielding SO effects on their hydride (1)H NMR shifts. The differences between the two classes of complexes are attributed to the dominance of π-type d-orbitals for the true transition-metal systems compared to σ-type orbitals for the d(10) systems.

  14. Gogny interactions with tensor terms

    Energy Technology Data Exchange (ETDEWEB)

    Anguiano, M.; Lallena, A.M.; Bernard, R.N. [Universidad de Granada, Departamento de Fisica Atomica, Molecular y Nuclear, Granada (Spain); Co' , G. [INFN, Lecce (Italy); De Donno, V. [Universita del Salento, Dipartimento di Matematica e Fisica ' ' E. De Giorgi' ' , Lecce (Italy); Grasso, M. [Universite Paris-Sud, Institut de Physique Nucleaire, IN2P3-CNRS, Orsay (France)

    2016-07-15

    We present a perturbative approach to include tensor terms in the Gogny interaction. We do not change the values of the usual parameterisations, with the only exception of the spin-orbit term, and we add tensor terms whose only free parameters are the strengths of the interactions. We identify observables sensitive to the presence of the tensor force in Hartree-Fock, Hartree-Fock-Bogoliubov and random phase approximation calculations. We show the need of including two tensor contributions, at least: a pure tensor term and a tensor-isospin term. We show results relevant for the inclusion of the tensor term for single-particle energies, charge-conserving magnetic excitations and Gamow-Teller excitations. (orig.)

  15. Tensor Impedance Surfaces

    Science.gov (United States)

    2010-11-30

    ELECTROMAGNEETIC SURFACE IMPEDANCE PROPERTIES FA9550-09-C-0198 DR. ADOUR KABAKIAN HUGHES RESEARCH LABS AFOSR / RSE 875 North Randolph Street, Suit...325 Room 3112 Arlington, Virginia 22203-1768 AFOSR / RSE AFRL-OSR-VA-TR-2012-0770 Distribution A We have investigated and determined how the tensor...the case of a TM wave, which favors propagation along the shorter principal axis. Standard terms apply U U U UU Arje Nachman RSE (Program Manager

  16. Solvent-induced chemical shifts of methoxyl nuclear resonance signals in chalcones by benzene and trifluoroacetic acid

    Science.gov (United States)

    Khurana, Shashi K.; Krishnamoorthy, V.; Parmar, Virinder S.

    The 1H NMR spectra of eight different methoxylated chalcones have separately been recorded, (1) in deuterated chloroform; (2) in a mixture (1:1) of deuterated chloroform and benzene; and (3) in a mixture of deuterated chloroform, benzene and trifluoroacetic acid (2:2:1) and the benzene induced and TFA induced shift values have been assigned to different methoxyl groups. These shift values can serve as a guide in determining the structures of natural or new chalcones. The steric, electronic and conformational factors are discussed to explain the shift values.

  17. Detection of chemical vapor with high sensitivity by using the symmetrical metal-cladding waveguide-enhanced Goos-Hänchen shift.

    Science.gov (United States)

    Nie, Yiyou; Li, Yuanhua; Wu, Zhijing; Wang, Xianping; Yuan, Wen; Sang, Minghuang

    2014-04-21

    We present a novel and simple optical structure, i.e., the symmetrical metal-cladding waveguide, in which a polymer layer is added into the guiding layer, for sensitive detection of chemical vapor by using the enhanced Goos-Hänchen (GH) shift (nearly a millimeter scale). Owing to the high sensitivity of the excited ultrahigh-order modes, the vapor-induced effect (swelling effect and refractive index change) in the polymer layer will lead to a dramatic variation of the GH shift. The detected GH shift signal is irrelevant to the power fluctuation of the incident light. The detection limit of 9.5 ppm for toluene and 28.5 ppm for benzene has been achieved.

  18. Chemical shifts of K-X-ray absorption edges on copper in different compounds by X-ray absorption spectroscopy (XAS) with Synchrotron radiation

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, D., E-mail: djoseph@barc.gov.in [Nuclear Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Basu, S.; Jha, S.N.; Bhattacharyya, D. [Applied Spectroscopy Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2012-03-01

    Cu K X-ray absorption edges were measured in compounds such as CuO, Cu(CH{sub 3}CO{sub 2}){sub 2}, Cu(CO{sub 3}){sub 2}, and CuSO{sub 4} where Cu is present in oxidation state of 2+, using the energy dispersive EXAFS beamline at INDUS-2 Synchrotron radiation source at RRCAT, Indore. Energy shifts of {approx}4-7 eV were observed for Cu K X-ray absorption edge in the above compounds compared to its value in elemental copper. The difference in the Cu K edge energy shifts in the different compounds having same oxidation state of Cu shows the effect of different chemical environments surrounding the cation in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on Cu cations in the above compounds.

  19. Chemical shifts of K-X-ray absorption edges on copper in different compounds by X-ray absorption spectroscopy (XAS) with Synchrotron radiation

    Science.gov (United States)

    Joseph, D.; Basu, S.; Jha, S. N.; Bhattacharyya, D.

    2012-03-01

    Cu K X-ray absorption edges were measured in compounds such as CuO, Cu(CH3CO2)2, Cu(CO3)2, and CuSO4 where Cu is present in oxidation state of 2+, using the energy dispersive EXAFS beamline at INDUS-2 Synchrotron radiation source at RRCAT, Indore. Energy shifts of ˜4-7 eV were observed for Cu K X-ray absorption edge in the above compounds compared to its value in elemental copper. The difference in the Cu K edge energy shifts in the different compounds having same oxidation state of Cu shows the effect of different chemical environments surrounding the cation in the above compounds. The above chemical effect has been quantitatively described by determining the effective charges on Cu cations in the above compounds.

  20. Solid state NMR of proteins at high MAS frequencies: symmetry-based mixing and simultaneous acquisition of chemical shift correlation spectra

    Energy Technology Data Exchange (ETDEWEB)

    Bellstedt, Peter [Fritz Lipmann Institute, Biomolecular NMR spectroscopy, Leibniz Institute for Age Research (Germany); Herbst, Christian [Ubon Ratchathani University, Department of Physics, Faculty of Science (Thailand); Haefner, Sabine; Leppert, Joerg; Goerlach, Matthias; Ramachandran, Ramadurai, E-mail: raman@fli-leibniz.de [Fritz Lipmann Institute, Biomolecular NMR spectroscopy, Leibniz Institute for Age Research (Germany)

    2012-12-15

    We have carried out chemical shift correlation experiments with symmetry-based mixing sequences at high MAS frequencies and examined different strategies to simultaneously acquire 3D correlation spectra that are commonly required in the structural studies of proteins. The potential of numerically optimised symmetry-based mixing sequences and the simultaneous recording of chemical shift correlation spectra such as: 3D NCAC and 3D NHH with dual receivers, 3D NC Prime C and 3D C Prime NCA with sequential {sup 13}C acquisitions, 3D NHH and 3D NC Prime H with sequential {sup 1}H acquisitions and 3D CANH and 3D C'NH with broadband {sup 13}C-{sup 15}N mixing are demonstrated using microcrystalline samples of the {beta}1 immunoglobulin binding domain of protein G (GB1) and the chicken {alpha}-spectrin SH3 domain.

  1. Free magnesium levels in normal human brain and brain tumors: sup 31 P chemical-shift imaging measurements at 1. 5 T

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, J.S.; Vigneron, D.B.; Murphy-Boesch, J.; Nelson, S.J.; Kessler, H.B.; Coia, L.; Curran, W.; Brown, T.R. (Fox Chase Cancer Center, Philadelphia, PA (United States))

    1991-08-01

    The authors have studied a series of normal subjects and patients with brain tumors, by using {sup 31}P three-dimensional chemical shift imaging to obtain localized {sup 31}P spectra of the brain. A significant proportion of brain cytosolic ATP in normal brain is not complexed to Mg{sup 2+}, as indicated by the chemical shift {delta} of the {beta}-P resonance of ATP. The ATP {beta}P resonance position in brain thus is sensitive to changes in intracellular free Mg{sup 2+} concentration and in the proportion of ATP complexed with Mg because this shift lies on the rising portion of the {delta} vs. Mg{sup 2+} titration curve for ATP. They have measured the ATP {beta}-P shift and compared intracellular free Mg{sup 2+} concentration and fractions of free ATP for normal individuals and a limited series of patients with brain tumors. In four of the five spectra obtained from brain tissue containing a substantial proportion of tumor, intracellular free Mg{sup 2+} was increased, and the fraction of free ATP was decreased, compared with normal brain.

  2. Evidence of chemical-potential shift with hole doping in Bi sub 2 Sr sub 2 CaCu sub 2 O sub 8+. delta

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Z.; Dessau, D.S.; Wells, B.O. (Stanford Electronics Laboratory, Stanford University, Stanford, California 94305 (United States)); Olson, C.G. (Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States)); Mitzi, D.B.; Lombado, L. (Department of Applied Physics, Stanford University, Stanford, California 94305 (United States)); List, R.S.; Arko, A.J. (Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States))

    1991-12-01

    We have performed photoemission studies on high-quality Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}} samples with various {delta}. Our results show a clear chemical-potential shift (0.15--0.2 eV) as a function of doping. This result and the existing angle-resolved-photoemission data give a rather standard doping behavior of this compound in its highly doped regime.

  3. Progress in spin dynamics solid-state nuclear magnetic resonance with the application of Floquet-Magnus expansion to chemical shift anisotropy.

    Science.gov (United States)

    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.

  4. E6Tensors: A Mathematica Package for E6 Tensors

    CERN Document Server

    Deppisch, Thomas

    2016-01-01

    We present the Mathematica package E6Tensors, a tool for explicit tensor calculations in E6 gauge theories. In addition to matrix expressions for the group generators of E6, it provides structure constants, various higher rank tensors and expressions for the representations 27, 78, 351 and 351'. This paper comes along with a short manual including physically relevant examples. I further give a complete list of gauge invariant, renormalisable terms for superpotentials and Lagrangians.

  5. All-atom Molecular Dynamic Simulations Combined with the Chemical Shifts Study on the Weak Interactions of Ethanol-water System

    Institute of Scientific and Technical Information of China (English)

    ZHANG Rong; LUO San-Lai; WU Wen-Juan

    2008-01-01

    All-atom molecular dynamics(MD)simulation combined with chemical shifts was performed to investigate the interactions over the entire concentration range of the ethanol(EtOH)-water system.The results of the simulation were adopted to explain the NMR experiments by hydrogen bonding analysis.The strong hydrogen bonds and weak C-H…O contacts coexist in the mixtures through the analysis of the radial distribution functions.And the liquid structures in the whole concentration of EtOH-water mixtures can be classified into three regions by the statistic analysis of the hydrogen-bonding network in the MD simulations.Moreover,the chemical shifts of the hydrogen atom are in agreement witb the statistical results of the average number hydrogen bonds in the MD simulations.Interestingly,the excess relative extent Eηrel calculated by the MD simulations and chemical shifts in the EtOH aqueous solutions shows the largest deviation at XEtOH≈0.18.The excess properties present good agreement with the excess enthalpy in the concentration dependence.

  6. Homonuclear chemical shift correlation in rotating solids via RN{sup {nu}}{sub n} symmetry-based adiabatic RF pulse schemes

    Energy Technology Data Exchange (ETDEWEB)

    Riedel, Kerstin; Leppert, Joerg; Haefner, Sabine; Ohlenschlaeger, Oliver; Goerlach, Matthias; Ramachandran, Ramadurai [Institut fuer Molekulare Biotechnologie, Abteilung Molekulare Biophysik/NMR-Spektroskopie (Germany)], E-mail: raman@imb-jena.de

    2004-12-15

    The efficacy of RN{sup {nu}}{sub n} symmetry-based adiabatic Zero-Quantum (ZQ) dipolar recoupling schemes for obtaining chemical shift correlation data at moderate magic angle spinning frequencies has been evaluated. RN{sub n}{sup {nu}} sequences generally employ basic inversion elements that correspond to a net 180 deg. rotation about the rotating frame x-axis. It is shown here via numerical simulations and experimental measurements that it is also possible to achieve efficient ZQ dipolar recoupling via RN{sub n}{sup {nu}} schemes employing adiabatic pulses. Such an approach was successfully used for obtaining {sup 1}3C chemical shift correlation spectra of a uniformly labelled sample of (CUG){sub 9}7- a triplet repeat expansion RNA that has been implicated in the neuromuscular disease myotonic dystrophy. An analysis of the {sup 1}3C sugar carbon chemical shifts suggests, in agreement with our recent {sup 1}5N MAS-NMR studies, that this RNA adopts an A-helical conformation.

  7. CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts.

    Science.gov (United States)

    Hafsa, Noor E; Arndt, David; Wishart, David S

    2015-07-01

    The Chemical Shift Index or CSI 3.0 (http://csi3.wishartlab.com) is a web server designed to accurately identify the location of secondary and super-secondary structures in protein chains using only nuclear magnetic resonance (NMR) backbone chemical shifts and their corresponding protein sequence data. Unlike earlier versions of CSI, which only identified three types of secondary structure (helix, β-strand and coil), CSI 3.0 now identifies total of 11 types of secondary and super-secondary structures, including helices, β-strands, coil regions, five common β-turns (type I, II, I', II' and VIII), β hairpins as well as interior and edge β-strands. CSI 3.0 accepts experimental NMR chemical shift data in multiple formats (NMR Star 2.1, NMR Star 3.1 and SHIFTY) and generates colorful CSI plots (bar graphs) and secondary/super-secondary structure assignments. The output can be readily used as constraints for structure determination and refinement or the images may be used for presentations and publications. CSI 3.0 uses a pipeline of several well-tested, previously published programs to identify the secondary and super-secondary structures in protein chains. Comparisons with secondary and super-secondary structure assignments made via standard coordinate analysis programs such as DSSP, STRIDE and VADAR on high-resolution protein structures solved by X-ray and NMR show >90% agreement between those made with CSI 3.0.

  8. Identification of Zinc-ligated Cysteine Residues Based on {sup 13}C{alpha} and {sup 13}C{beta} Chemical Shift Data

    Energy Technology Data Exchange (ETDEWEB)

    Kornhaber, Gregory J.; Snyder, David; Moseley, Hunter N. B.; Montelione, Gaetano T. [Rutgers University, Center for Advanced Biotechnology and Medicine, Department of Molecular Biology and Biochemistry (United States)], E-mail: guy@cabm.rutgers.edu

    2006-04-15

    Although a significant number of proteins include bound metals as part of their structure, the identification of amino acid residues coordinated to non-paramagnetic metals by NMR remains a challenge. Metal ligands can stabilize the native structure and/or play critical catalytic roles in the underlying biochemistry. An atom's chemical shift is exquisitely sensitive to its electronic environment. Chemical shift data can provide valuable insights into structural features, including metal ligation. In this study, we demonstrate that overlapped {sup 13}C{beta} chemical shift distributions of Zn-ligated and non-metal-ligated cysteine residues are largely resolved by the inclusion of the corresponding {sup 13}C{alpha} chemical shift information, together with secondary structural information. We demonstrate this with a bivariate distribution plot, and statistically with a multivariate analysis of variance (MANOVA) and hierarchical logistic regression analysis. Using 287 {sup 13}C{alpha}/{sup 13}C{beta} shift pairs from 79 proteins with known three-dimensional structures, including 86 {sup 13}C{alpha} and{sup 13}C{beta} shifts for 43 Zn-ligated cysteine residues, along with corresponding oxidation state and secondary structure information, we have built a logistic regression model that distinguishes between oxidized cystines, reduced (non-metal ligated) cysteines, and Zn-ligated cysteines. Classifying cysteines/cystines with a statisical model incorporating all three phenomena resulted in a predictor of Zn ligation with a recall, precision and F-measure of 83.7%, and an accuracy of 95.1%. This model was applied in the analysis of Bacillus subtilis IscU, a protein involved in iron-sulfur cluster assembly. The model predicts that all three cysteines of IscU are metal ligands. We confirmed these results by (i) examining the effect of metal chelation on the NMR spectrum of IscU, and (ii) inductively coupled plasma mass spectrometry analysis. To gain further insight into

  9. Tensor Network and Black Hole

    CERN Document Server

    Matsueda, Hiroaki; Hashizume, Yoichiro

    2012-01-01

    A tensor network formalism of thermofield dynamics is introduced. The formalism relates the original Hilbert space with its tilde space by a product of two copies of a tensor network. Then, their interface becomes an event horizon, and the logarithm of the tensor rank corresponds to the black hole entropy. Eventually, multiscale entanglement renormalization anzats (MERA) reproduces an AdS black hole at finite temperature. Our finding shows rich functionalities of MERA as efficient graphical representation of AdS/CFT correspondence.

  10. Uncovering symmetry-breaking vector and reliability order for assigning secondary structures of proteins from atomic NMR chemical shifts in amino acids

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Wookyung [Pusan National University, Department of Physics, Center for Proteome Biophysics (Korea, Republic of); Lee, Woonghee; Lee, Weontae [Yonsei University, Department of Biochemistry, Structural Biochemistry and Molecular Biophysics Laboratory (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry, Biochemistry and Bio-NMR Laboratory (Korea, Republic of); Chang, Iksoo, E-mail: iksoochang@pusan.ac.kr [Pusan National University, Department of Physics, Center for Proteome Biophysics (Korea, Republic of)

    2011-12-15

    Unravelling the complex correlation between chemical shifts of {sup 13}C{sup {alpha}}, {sup 13}C{sup {beta}}, {sup 13}C Prime , {sup 1}H{sup {alpha}}, {sup 15}N, {sup 1}H{sup N} atoms in amino acids of proteins from NMR experiment and local structural environments of amino acids facilitates the assignment of secondary structures of proteins. This is an important impetus for both determining the three-dimensional structure and understanding the biological function of proteins. The previous empirical correlation scores which relate chemical shifts of {sup 13}C{sup {alpha}}, {sup 13}C{sup {beta}}, {sup 13}C Prime , {sup 1}H{sup {alpha}}, {sup 15}N, {sup 1}H{sup N} atoms to secondary structures resulted in progresses toward assigning secondary structures of proteins. However, the physical-mathematical framework for these was elusive partly due to both the limited and orthogonal exploration of higher-dimensional chemical shifts of hetero-nucleus and the lack of physical-mathematical understanding underlying those correlation scores. Here we present a simple multi-dimensional hetero-nuclear chemical shift score function (MDHN-CSSF) which captures systematically the salient feature of such complex correlations without any references to a random coil state of proteins. We uncover the symmetry-breaking vector and its reliability order not only for distinguishing different secondary structures of proteins but also for capturing the delicate sensitivity interplayed among chemical shifts of {sup 13}C{sup {alpha}}, {sup 13}C{sup {beta}}, {sup 13}C Prime , {sup 1}H{sup {alpha}}, {sup 15}N, {sup 1}H{sup N} atoms simultaneously, which then provides a straightforward framework toward assigning secondary structures of proteins. MDHN-CSSF could correctly assign secondary structures of training (validating) proteins with the favourable (comparable) Q3 scores in comparison with those from the previous correlation scores. MDHN-CSSF provides a simple and robust strategy for the

  11. Symmetric Tensor Decomposition

    DEFF Research Database (Denmark)

    Brachat, Jerome; Comon, Pierre; Mourrain, Bernard;

    2010-01-01

    of polynomial equations of small degree in non-generic cases. We propose a new algorithm for symmetric tensor decomposition, based on this characterization and on linear algebra computations with Hankel matrices. The impact of this contribution is two-fold. First it permits an efficient computation...... of total degree d as a sum of powers of linear forms (Waring’s problem), incidence properties on secant varieties of the Veronese variety and the representation of linear forms as a linear combination of evaluations at distinct points. Then we reformulate Sylvester’s approach from the dual point of view...

  12. Tensor norms and operator ideals

    CERN Document Server

    Defant, A; Floret, K

    1992-01-01

    The three chapters of this book are entitled Basic Concepts, Tensor Norms, and Special Topics. The first may serve as part of an introductory course in Functional Analysis since it shows the powerful use of the projective and injective tensor norms, as well as the basics of the theory of operator ideals. The second chapter is the main part of the book: it presents the theory of tensor norms as designed by Grothendieck in the Resumé and deals with the relation between tensor norms and operator ideals. The last chapter deals with special questions. Each section is accompanied by a series of exer

  13. In Situ Solid-State Reactions Monitored by X-ray Absorption Spectroscopy: Temperature-Induced Proton Transfer Leads to Chemical Shifts.

    Science.gov (United States)

    Stevens, Joanna S; Walczak, Monika; Jaye, Cherno; Fischer, Daniel A

    2016-10-24

    The dramatic colour and phase alteration with the solid-state, temperature-dependent reaction between squaric acid and 4,4'-bipyridine has been probed in situ with X-ray absorption spectroscopy. The electronic and chemical sensitivity to the local atomic environment through chemical shifts in the near-edge X-ray absorption fine structure (NEXAFS) revealed proton transfer from the acid to the bipyridine base through the change in nitrogen protonation state in the high-temperature form. Direct detection of proton transfer coupled with structural analysis elucidates the nature of the solid-state process, with intermolecular proton transfer occurring along an acid-base chain followed by a domino effect to the subsequent acid-base chains, leading to the rapid migration along the length of the crystal. NEXAFS thereby conveys the ability to monitor the nature of solid-state chemical reactions in situ, without the need for a priori information or long-range order.

  14. Effects of irritant chemicals on Aedes aegypti resting behavior: is there a simple shift to untreated "safe sites"?

    Directory of Open Access Journals (Sweden)

    Hortance Manda

    2011-07-01

    Full Text Available BACKGROUND: Previous studies have identified the behavioral responses of Aedes aegypti to irritant and repellent chemicals that can be exploited to reduce man-vector contact. Maximum efficacy of interventions based on irritant chemical actions will, however, require full knowledge of variables that influence vector resting behavior and how untreated "safe sites" contribute to overall impact. METHODS: Using a laboratory box assay, resting patterns of two population strains of female Ae. aegypti (THAI and PERU were evaluated against two material types (cotton and polyester at various dark:light surface area coverage (SAC ratio and contrast configuration (horizontal and vertical under chemical-free and treated conditions. Chemicals evaluated were alphacypermethrin and DDT at varying concentrations. RESULTS: Under chemical-free conditions, dark material had significantly higher resting counts compared to light material at all SAC, and significantly increased when material was in horizontal configuration. Cotton elicited stronger response than polyester. Within the treatment assays, significantly higher resting counts were observed on chemical-treated dark material compared to untreated light fabric. However, compared to matched controls, significantly less resting observations were made on chemical-treated dark material overall. Most importantly, resting observations on untreated light material (or "safe sites" in the treatment assay did not significantly increase for many of the tests, even at 25% SAC. Knockdown rates were ≤5% for all assays. Significantly more observations of flying mosquitoes were made in test assays under chemical-treatment conditions as compared to controls. CONCLUSIONS/SIGNIFICANCE: When preferred Ae. aegypti resting sites are treated with chemicals, even at reduced treatment coverage area, mosquitoes do not simply move to safe sites (untreated areas following contact with the treated material. Instead, they become agitated

  15. Transport-induced shifts in condensate dew-point and composition in multicomponent systems with chemical reaction

    Science.gov (United States)

    Rosner, D. E.; Nagarajan, R.

    1985-01-01

    Partial heterogeneous condensation phenomena in multicomponent reacting systems are analyzed taking into consideration the chemical element transport phenomena. It is demonstrated that the dew-point surface temperature in chemically reactive systems is not a purely thermodynamic quantity, but is influenced by the multicomponent diffusion and Soret-mass diffusion phenomena. Several distinct dew-points are shown to exist in such systems and, as a result of transport constraints, the 'sharp' locus between two chemically distinct condensates is systematically moved to a difference mainstream composition.

  16. Tensor-based dynamic reconstruction method for electrical capacitance tomography

    Science.gov (United States)

    Lei, J.; Mu, H. P.; Liu, Q. B.; Li, Z. H.; Liu, S.; Wang, X. Y.

    2017-03-01

    Electrical capacitance tomography (ECT) is an attractive visualization measurement method, in which the acquisition of high-quality images is beneficial for the understanding of the underlying physical or chemical mechanisms of the dynamic behaviors of the measurement objects. In real-world measurement environments, imaging objects are often in a dynamic process, and the exploitation of the spatial-temporal correlations related to the dynamic nature will contribute to improving the imaging quality. Different from existing imaging methods that are often used in ECT measurements, in this paper a dynamic image sequence is stacked into a third-order tensor that consists of a low rank tensor and a sparse tensor within the framework of the multiple measurement vectors model and the multi-way data analysis method. The low rank tensor models the similar spatial distribution information among frames, which is slowly changing over time, and the sparse tensor captures the perturbations or differences introduced in each frame, which is rapidly changing over time. With the assistance of the Tikhonov regularization theory and the tensor-based multi-way data analysis method, a new cost function, with the considerations of the multi-frames measurement data, the dynamic evolution information of a time-varying imaging object and the characteristics of the low rank tensor and the sparse tensor, is proposed to convert the imaging task in the ECT measurement into a reconstruction problem of a third-order image tensor. An effective algorithm is developed to search for the optimal solution of the proposed cost function, and the images are reconstructed via a batching pattern. The feasibility and effectiveness of the developed reconstruction method are numerically validated.

  17. Chemical Exchange Saturation Transfer MR Imaging is Superior to Diffusion-Tensor Imaging in the Diagnosis and Severity Evaluation of Parkinson's Disease: A Study on Substantia Nigra and Striatum.

    Science.gov (United States)

    Li, Chunmei; Wang, Rui; Chen, Haibo; Su, Wen; Li, Shuhua; Zhao, Xuna; Zhou, Jinyuan; Qiao, Jian; Lou, Baohui; Song, Guodong; Chen, Min

    2015-01-01

    Parkinson's disease (PD) is a neurodegenerative disorder characterized by nigrostriatal cell loss. To date, the diagnosis of PD is still based primarily on the clinical manifestations, which may be typical and obvious only in advanced-stage PD. Thus, it is crucial to find a reliable marker for the diagnosis of PD. We conducted this study to assess the diagnostic efficiency of chemical exchange saturation transfer (CEST) imaging and diffusion-tensor imaging (DTI) in PD at 3 T by evaluating changes on substantia nigra and striatum. Twenty-three PD patients and twenty-three age-matched normal controls were recruited. All patients and controls were imaged on a 3-T MR system, using an eight-channel head coil. CEST imaging was acquired in two transverse slices of the head, including substantia nigra and striatum. The magnetization transfer ratio asymmetry at 3.5 ppm, MTRasym(3.5 ppm), and the total CEST signal intensity between 0 and 4 ppm were calculated. Multi-slice DTI was acquired for all the patients and normal controls. Quantitative analysis was performed on the substantia nigra, globus pallidus, putamen, and caudate. The MTRasym(3.5 ppm) value, the total CEST signal intensity, and fractional anisotropy value of the substantia nigra were all significantly lower in PD patients than in normal controls (P = 0.003, P = 0.004, and P diffusivity in these four regions between PD patients and normal controls. In conclusion, CEST MR imaging provided multiple CEST image contrasts in the substantia nigra and the striatum in PD and may be superior to DTI in the diagnosis of PD.

  18. The geomagnetic field gradient tensor

    DEFF Research Database (Denmark)

    Kotsiaros, Stavros; Olsen, Nils

    2012-01-01

    We develop the general mathematical basis for space magnetic gradiometry in spherical coordinates. The magnetic gradient tensor is a second rank tensor consisting of 3 × 3 = 9 spatial derivatives. Since the geomagnetic field vector B is always solenoidal (∇ · B = 0) there are only eight independe...... of the small-scale structure of the Earth’s lithospheric field....

  19. 平衡电负性与烷烃核磁共振碳谱位移%EQUILIBRIUM ELECTRONEGATIVITY AND 13C NMR CHEMICAL SHIFTS OF ALKANES

    Institute of Scientific and Technical Information of China (English)

    聂长明; 文松年

    2001-01-01

    In this paper, the atomic equilibrium electronegativity in a molecule has been defined and the model of 13C NMR chemical shifts of alkanes has been studied with the atomic equilibrium electronegativity and the structural information parameters NiH(i=0,α,β,γ) and NjC(j=α,β,γ). The results indicate that the 13C NMR chemical shifts of alkanes can be described as follows: CS=-1736.776+755.118AEE+5.2539N0H+1.8837NβH-0.2066NγH By the use of the formula the chemical shifts of 99 carbon atoms are predicated, and the standard error is only 0.9861ppm. The average absolute error is 0.78ppm, The calculated values conform very much to the observed values.%定义了烷烃分子中碳原子的平衡电负性(AEE),用平衡电负性和NiH(i=0,α,β,γ)和NjC(j=α,β,γ)结构信息参数研究了烷烃的13C NMR化学位移模型.结果表明,烷烃13C NMR化学位移(CS)可用下式来定量描述: CS=-1736.776+755.118AEE+5.2539N0H+1.8837NβH-0.2066NγH   用上式估算了99个碳原子的化学位移,标准差为0.9861ppm,平均绝对误差0.78ppm,预测值与实验值十分吻合.

  20. Prediction of microvascular invasion of hepatocellular carcinomas with gadoxetic acid-enhanced MR imaging: Impact of intra-tumoral fat detected on chemical-shift images

    Energy Technology Data Exchange (ETDEWEB)

    Min, Ji Hye [Department of Radiology and Center for Imaging Science, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of); Kim, Young Kon, E-mail: jmyr@dreamwiz.com [Department of Radiology and Center for Imaging Science, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of); Lim, Sanghyeok [Department of Radiology, Guri Hospital, Hanyang University College of Medicine, Guri (Korea, Republic of); Jeong, Woo Kyoung; Choi, Dongil; Lee, Won Jae [Department of Radiology and Center for Imaging Science, Samsung Medical Center, Sungkyunkwan University School of Medicine, Seoul (Korea, Republic of)

    2015-06-15

    Highlights: • Intra-tumoral fat detected with MR imaging may suggest lower risk for MVI of HCC. • Alfa-fetoprotein, tumor size, and fat component were associated with MVI of HCC. • Chemical shift MRI should be considered for the evaluation of HCC. - Abstract: Purpose: To investigate the impact of intra-tumoral fat detected by chemical-shift MR imaging in predicting the MVI of HCC. Materials and methods: Gadoxetic acid-enhanced MR imaging of 365 surgically proven HCCs from 365 patients (306 men, 59 women; mean age, 55.6 years) were evaluated. HCCs were classified into two groups, fat-containing and non-fat-containing, based on the presence of fat on chemical-shift images. Fat-containing HCCs were subdivided into diffuse or focal fatty change groups. Logistic regression analyses were used to identify clinical and MR findings associated with MVI. Results: Based on MR imaging, 66 tumors were classified as fat-containing HCCs and 299 as non-fat-containing HCCs. Among the 66 fat-containing HCCs, 38 (57.6%) showed diffuse fatty changes and 28 (42.4%) showed focal fatty changes. MVI was present in 18 (27.3%) fat-containing HCCs and in 117 (39.1%) non-fat-containing HCCs (P = 0.07). Univariate analysis revealed that serum alpha-fetoprotein (AFP) and tumor size were significantly associated with MVI (P < 0.001). A multiple logistic regression analysis showed that log AFP (odds ratio 1.178, P = 0.0016), tumor size (odds ratio 1.809, P < 0.001), and intra-tumoral fat (odds ratio 0.515, P = 0.0387) were independent variables associated with MVI. Conclusion: Intra-tumoral fat detected with MR imaging may suggest lower risk for MVI of HCC and, therefore, a possibly more favorable prognosis, but the clinical value of this finding is uncertain.

  1. Chemical shift magnetic resonance imaging in differentiation of benign from malignant vertebral collapse in a rural tertiary care hospital in North India

    Science.gov (United States)

    Mittal, Puneet; Gupta, Ranjana; Mittal, Amit; Joshi, Sandeep

    2016-01-01

    Introduction: Magnetic resonance imaging (MRI) is the modality of the first choice for evaluation of vertebral compression/collapse. Many MRI qualitative features help to differentiate benign from malignant collapse. We conducted this study to look for a quantitative difference in chemical shift values in benign and malignant collapse using dual-echo gradient echo in-phase/out-phase imaging. Materials and Methods: MRI examinations of a total of 38 patients were retrospectively included in the study who had vertebral compression/collapse with marrow edema in which final diagnosis was available at the time of imaging/follow-up. Signal intensity value in the region of abnormal marrow signal and adjacent normal vertebra was measured on in phase/out phase images. Signal intensity ratio (SIR) was measured by dividing signal intensity value on opposite phase images to that on in phase images. SIR was compared in normal vertebrae and benign and malignant vertebral collapse. Results: There were 21 males and 17 females with mean age of 52.4 years (range 28–76 years). Out of total 38 patients, 18 were of benign vertebral collapse and 20 of malignant vertebral collapse. SIR in normal vertebrae was 0.30 ± 0.14, 0.67 ± 0.18 in benign vertebral collapse, and 1.20 ± 0.27 in malignant vertebral collapse with significant difference in SIR of normal vertebrae versus benign collapse (P < 0.01) and in benign collapse versus malignant collapse (P < 0.01). Assuming a cutoff of <0.95 for benign collapse and ≥0.95 for malignant collapse, chemical shift imaging had a sensitivity of 90% and specificity of 94.4%. Conclusion: Chemical shift imaging is a rapid and useful sequence in differentiating benign from malignant vertebral collapse with good specificity and sensitivity.

  2. 1H NMR spectra. Part 30(+): 1H chemical shifts in amides and the magnetic anisotropy, electric field and steric effects of the amide group.

    Science.gov (United States)

    Abraham, Raymond J; Griffiths, Lee; Perez, Manuel

    2013-03-01

    The (1)H spectra of 37 amides in CDCl(3) solvent were analysed and the chemical shifts obtained. The molecular geometries and conformational analysis of these amides were considered in detail. The NMR spectral assignments are of interest, e.g. the assignments of the formamide NH(2) protons reverse in going from CDCl(3) to more polar solvents. The substituent chemical shifts of the amide group in both aliphatic and aromatic amides were analysed using an approach based on neural network data for near (≤3 bonds removed) protons and the electric field, magnetic anisotropy, steric and for aromatic systems π effects of the amide group for more distant protons. The electric field is calculated from the partial atomic charges on the N.C═O atoms of the amide group. The magnetic anisotropy of the carbonyl group was reproduced with the asymmetric magnetic anisotropy acting at the midpoint of the carbonyl bond. The values of the anisotropies Δχ(parl) and Δχ(perp) were for the aliphatic amides 10.53 and -23.67 (×10(-6) Å(3)/molecule) and for the aromatic amides 2.12 and -10.43 (×10(-6) Å(3)/molecule). The nitrogen anisotropy was 7.62 (×10(-6) Å(3)/molecule). These values are compared with previous literature values. The (1)H chemical shifts were calculated from the semi-empirical approach and also by gauge-independent atomic orbital calculations with the density functional theory method and B3LYP/6-31G(++) (d,p) basis set. The semi-empirical approach gave good agreement with root mean square error of 0.081 ppm for the data set of 280 entries. The gauge-independent atomic orbital approach was generally acceptable, but significant errors (ca. 1 ppm) were found for the NH and CHO protons and also for some other protons.

  3. Halogen effect on structure and 13C NMR chemical shift of 3,6-disubstituted-N-alkyl carbazoles

    DEFF Research Database (Denmark)

    Radula-Janik, Klaudia; Kupka, Teobald; Ejsmont, Krzysztof

    2013-01-01

    Structures of selected 3,6-dihalogeno-N-alkyl carbazole derivatives were calculated at the B3LYP/6-311++G(3df,2pd) level of theory and their 13C NMR isotropic nuclear shieldings were predicted using density functional theory (DFT). The model compounds contained 9H-, N-methyl and N-ethyl derivatives......). The decreasing electronegativity of the halogen substituent (F, Cl, Br and I) was reflected in both nonrelativistic and relativistic NMR results as decreased values of chemical shifts of carbon atoms attached to halogen (C3 and C6) leading to a strong sensitivity to halogen atom type at 3 and 6 positions...

  4. Other compounds isolated from Simira glaziovii and the {sup 1}H and {sup 13}C NMR chemical shift assignments of new 1-epi-castanopsol

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, Marcelo F. de; Vieira, Ivo J. Curcino [Universidade Federal Rural do Rio de Janeiro, Seropedica, RJ (Brazil). Dept. de Quimica; Braz-Filho, Raimundo [Universidade Estadual do Norte Fluminense (UENF), Campos dos Goytacases, RJ (Brazil). Centro de Ciencias Tecnologicas. Lab. de Ciencias Quimicas; Carvalho, Mario G. de, E-mail: mgeraldo@ufrrj.br [Universidade Federal do Rio de Janeiro (NPPN/UFRJ), RJ (Brazil). Centro de Ciencias da Saude. Nucleo de Pesquisa em Produtos Naturais

    2012-07-01

    A new triterpene, 1-epi-castanopsol, besides eleven known compounds: sitosterol, stigmasterol, campesterol, lupeol, lupenone, simirane B, syringaresinol, scopoletin, isofraxidin, 6,7,8-trimethoxycoumarin and harman, were isolated from the wood of Simira glaziovii. The structures of the known compounds were defined by 1D, 2D {sup 1}H, {sup 13}C NMR spectra data analyses and comparison with literature data. The detailed spectral data analyses allowed the definition of the structure of the new 1-epi isomer of castanopsol and performance of {sup 1}H and {sup 13}C NMR chemical shift assignments. (author)

  5. Accurate calculation of chemical shifts in highly dynamic H2@C60 through an integrated quantum mechanics/molecular dynamics scheme.

    Science.gov (United States)

    Jiménez-Osés, Gonzalo; García, José I; Corzana, Francisco; Elguero, José

    2011-05-20

    A new protocol combining classical MD simulations and DFT calculations is presented to accurately estimate the (1)H NMR chemical shifts of highly mobile guest-host systems and their thermal dependence. This strategy has been successfully applied for the hydrogen molecule trapped into C(60) fullerene, an unresolved and challenging prototypical case for which experimental values have never been reproduced. The dependence of the final values on the theoretical method and their implications to avoid over interpretation of the obtained results are carefully described.

  6. 1H, 13C and 15N backbone and side-chain chemical shift assignment of the Fyn SH2 domain and its complex with a phosphotyrosine peptide.

    Science.gov (United States)

    Huculeci, Radu; Buts, Lieven; Lenaerts, Tom; van Nuland, Nico A J

    2011-10-01

    SH2 domains are interaction modules uniquely dedicated to recognize phosphotyrosine sites, playing a central role in for instance the activation of tyrosine kinases or phosphatases. Here we report the (1)H, (15)N and (13)C backbone and side-chain chemical shift assignments of the SH2 domain of the human protein tyrosine kinase Fyn, both in its free state and bound to a high-affinity phosphotyrosine peptide corresponding to a specific sequence in the hamster middle-T antigen. The BMRB accession numbers are 17,368 and 17,369, respectively.

  7. Liver steatosis (LS) evaluated through chemical-shift magnetic resonance imaging liver enzymes in morbid obesity; effect of weight loss obtained with intragastric balloon gastric banding.

    Science.gov (United States)

    Folini, Laura; Veronelli, Annamaria; Benetti, Alberto; Pozzato, Carlo; Cappelletti, Marco; Masci, Enzo; Micheletto, Giancarlo; Pontiroli, Antonio E

    2014-01-01

    The aim of this study was to evaluate in morbid obesity clinical and metabolic effects related to weight loss on liver steatosis (LS), measured through chemical-shift magnetic resonance imaging (MRI) and liver enzymes. Forty obese subjects (8 M/32 W; BMI 42.8 ± 7.12 kg/m(2), mean ± SD) were evaluated for LS through ultrasound (US-LS), chemical-shift MRI (MRI-LS), liver enzymes [aspartate aminotransferase (AST), alanine aminotransferase (ALT), γ-glutamyltransferase (GGT), alkaline phosphatase (ALP)], anthropometric parameters [weight, BMI, waist circumference (WC)], lipids, insulin, insulin resistance (HOMA-IR), glycated hemoglobin (HbA1c), oral glucose tolerance test, and body composition [fat mass (FM) and fat-free mass (FFM) at bio-impedance analysis (BIA)]. Anthropometric measures, MRI-LS, BIA, and biochemical parameters were reevaluated 6 months later in 18 subjects undergoing restrictive bariatric approach, i.e., intragastric balloon (BIB, n = 13) or gastric banding (LAGB, n = 5), and in 13 subjects receiving hypocaloric diet. At baseline, US-LS correlates only with MRI-LS, and the latter correlates with ALT, AST, and GGT. After 6 months, subjects undergoing BIB or LAGB had significant changes of BMI, weight, WC, ALT, AST, GGT, ALP, HbA1c, insulin, HOMA-IR, FM, FFM, and MRI-LS. Diet-treated obese subjects had no significant change of any parameter under study; change of BMI, fat mass, and fat-free mass was significantly greater in LAGB/BIB subjects than in diet-treated subjects. Change of MRI-LS showed a significant correlation with changes in weight, BMI, WC, GGT, ALP, and basal MRI-LS. Significant weight loss after BIB or LAGB is associated with decrease in chemical-shift MRI-LS and with reduction in liver enzymes; chemical-shift MRI and liver enzymes allow monitoring of LS in follow-up studies.

  8. Quantitative and qualitative shifts in defensive metabolites define chemical defense investment during leaf development in Inga, a genus of tropical trees.

    Science.gov (United States)

    Wiggins, Natasha L; Forrister, Dale L; Endara, María-José; Coley, Phyllis D; Kursar, Thomas A

    2016-01-01

    Selective pressures imposed by herbivores are often positively correlated with investments that plants make in defense. Research based on the framework of an evolutionary arms race has improved our understanding of why the amount and types of defenses differ between plant species. However, plant species are exposed to different selective pressures during the life of a leaf, such that expanding leaves suffer more damage from herbivores and pathogens than mature leaves. We hypothesize that this differential selective pressure may result in contrasting quantitative and qualitative defense investment in plants exposed to natural selective pressures in the field. To characterize shifts in chemical defenses, we chose six species of Inga, a speciose Neotropical tree genus. Focal species represent diverse chemical, morphological, and developmental defense traits and were collected from a single site in the Amazonian rainforest. Chemical defenses were measured gravimetrically and by characterizing the metabolome of expanding and mature leaves. Quantitative investment in phenolics plus saponins, the major classes of chemical defenses identified in Inga, was greater for expanding than mature leaves (46% and 24% of dry weight, respectively). This supports the theory that, because expanding leaves are under greater selective pressure from herbivores, they rely more upon chemical defense as an antiherbivore strategy than do mature leaves. Qualitatively, mature and expanding leaves were distinct and mature leaves contained more total and unique metabolites. Intraspecific variation was greater for mature leaves than expanding leaves, suggesting that leaf development is canalized. This study provides a snapshot of chemical defense investment in a speciose genus of tropical trees during the short, few-week period of leaf development. Exploring the metabolome through quantitative and qualitative profiling enables a more comprehensive examination of foliar chemical defense investment.

  9. Tensor Network Contractions for #SAT

    Science.gov (United States)

    Biamonte, Jacob D.; Morton, Jason; Turner, Jacob

    2015-09-01

    The computational cost of counting the number of solutions satisfying a Boolean formula, which is a problem instance of #SAT, has proven subtle to quantify. Even when finding individual satisfying solutions is computationally easy (e.g. 2-SAT, which is in ), determining the number of solutions can be #-hard. Recently, computational methods simulating quantum systems experienced advancements due to the development of tensor network algorithms and associated quantum physics-inspired techniques. By these methods, we give an algorithm using an axiomatic tensor contraction language for n-variable #SAT instances with complexity where c is the number of COPY-tensors, g is the number of gates, and d is the maximal degree of any COPY-tensor. Thus, n-variable counting problems can be solved efficiently when their tensor network expression has at most COPY-tensors and polynomial fan-out. This framework also admits an intuitive proof of a variant of the Tovey conjecture (the r,1-SAT instance of the Dubois-Tovey theorem). This study increases the theory, expressiveness and application of tensor based algorithmic tools and provides an alternative insight on these problems which have a long history in statistical physics and computer science.

  10. MATLAB tensor classes for fast algorithm prototyping.

    Energy Technology Data Exchange (ETDEWEB)

    Bader, Brett William; Kolda, Tamara Gibson (Sandia National Laboratories, Livermore, CA)

    2004-10-01

    Tensors (also known as mutidimensional arrays or N-way arrays) are used in a variety of applications ranging from chemometrics to psychometrics. We describe four MATLAB classes for tensor manipulations that can be used for fast algorithm prototyping. The tensor class extends the functionality of MATLAB's multidimensional arrays by supporting additional operations such as tensor multiplication. The tensor as matrix class supports the 'matricization' of a tensor, i.e., the conversion of a tensor to a matrix (and vice versa), a commonly used operation in many algorithms. Two additional classes represent tensors stored in decomposed formats: cp tensor and tucker tensor. We descibe all of these classes and then demonstrate their use by showing how to implement several tensor algorithms that have appeared in the literature.

  11. Solving Tensor Structured Problems with Computational Tensor Algebra

    CERN Document Server

    Morozov, Oleksii

    2010-01-01

    Since its introduction by Gauss, Matrix Algebra has facilitated understanding of scientific problems, hiding distracting details and finding more elegant and efficient ways of computational solving. Today's largest problems, which often originate from multidimensional data, might profit from even higher levels of abstraction. We developed a framework for solving tensor structured problems with tensor algebra that unifies concepts from tensor analysis, multilinear algebra and multidimensional signal processing. In contrast to the conventional matrix approach, it allows the formulation of multidimensional problems, in a multidimensional way, preserving structure and data coherence; and the implementation of automated optimizations of solving algorithms, based on the commutativity of all tensor operations. Its ability to handle large scientific tasks is showcased by a real-world, 4D medical imaging problem, with more than 30 million unknown parameters solved on a current, inexpensive hardware. This significantly...

  12. Fractional enrichment of proteins using [2-{sup 13}C]-glycerol as the carbon source facilitates measurement of excited state {sup 13}Cα chemical shifts with improved sensitivity

    Energy Technology Data Exchange (ETDEWEB)

    Ahlner, Alexandra; Andresen, Cecilia; Khan, Shahid N. [Linköping University, Division of Chemistry, Department of Physics, Chemistry and Biology (Sweden); Kay, Lewis E. [The University of Toronto, Departments of Molecular Genetics, Biochemistry and Chemistry, One King’s College Circle (Canada); Lundström, Patrik, E-mail: patlu@ifm.liu.se [Linköping University, Division of Chemistry, Department of Physics, Chemistry and Biology (Sweden)

    2015-07-15

    A selective isotope labeling scheme based on the utilization of [2-{sup 13}C]-glycerol as the carbon source during protein overexpression has been evaluated for the measurement of excited state {sup 13}Cα chemical shifts using Carr–Purcell–Meiboom–Gill (CPMG) relaxation dispersion (RD) experiments. As expected, the fractional incorporation of label at the Cα positions is increased two-fold relative to labeling schemes based on [2-{sup 13}C]-glucose, effectively doubling the sensitivity of NMR experiments. Applications to a binding reaction involving an SH3 domain from the protein Abp1p and a peptide from the protein Ark1p establish that accurate excited state {sup 13}Cα chemical shifts can be obtained from RD experiments, with errors on the order of 0.06 ppm for exchange rates ranging from 100 to 1000 s{sup −1}, despite the small fraction of {sup 13}Cα–{sup 13}Cβ spin-pairs that are present for many residue types. The labeling approach described here should thus be attractive for studies of exchanging systems using {sup 13}Cα spin probes.

  13. Free variable selection QSPR study to predict (19)F chemical shifts of some fluorinated organic compounds using Random Forest and RBF-PLS methods.

    Science.gov (United States)

    Goudarzi, Nasser

    2016-04-05

    In this work, two new and powerful chemometrics methods are applied for the modeling and prediction of the (19)F chemical shift values of some fluorinated organic compounds. The radial basis function-partial least square (RBF-PLS) and random forest (RF) are employed to construct the models to predict the (19)F chemical shifts. In this study, we didn't used from any variable selection method and RF method can be used as variable selection and modeling technique. Effects of the important parameters affecting the ability of the RF prediction power such as the number of trees (nt) and the number of randomly selected variables to split each node (m) were investigated. The root-mean-square errors of prediction (RMSEP) for the training set and the prediction set for the RBF-PLS and RF models were 44.70, 23.86, 29.77, and 23.69, respectively. Also, the correlation coefficients of the prediction set for the RBF-PLS and RF models were 0.8684 and 0.9313, respectively. The results obtained reveal that the RF model can be used as a powerful chemometrics tool for the quantitative structure-property relationship (QSPR) studies.

  14. Evaluation of a rabbit model for osteomyelitis by high field, high resolution imaging using the chemical-shift-specific-slice-selection technique.

    Science.gov (United States)

    Volk, A; Crémieux, A C; Belmatoug, N; Vallois, J M; Pocidalo, J J; Carbon, C

    1994-01-01

    The rabbit model of osteomyelitis introduced by C.W. Norden, based on injection of an infecting solution (Staphylococcus aureus, sodium morrhuate) into the tibia, was studied at 4.7 Tesla with a time-efficient chemical shift selective imaging technique, Chemical Shift Specific Slice Selection (C4S). The evolution of the disease over several weeks was followed on water-selective, fat-selective, and sum images obtained simultaneously with this imaging sequence. Experiments were performed either on different groups of rabbits at different times after infection with subsequent sacrifice of the animal and microbiological analysis of the infected tibia or on the same group of animals imaged several times after infection. Associated analysis of the water and fat selective images revealed marrow modifications very early (Day 5 after inoculation) demonstrating the high sensitivity of the employed imaging technique. Later on, bone modifications were best identified on the sum images. Additional experiments performed on animals injected with a noninfecting solution containing only sodium morrhuate showed however that the sclerosing agent alone can yield images similar to those produced by infection at early stages after inoculation. Therefore, the Norden model would not be suitable for monitoring quantitatively outcome of therapy by magnetic resonance imaging. It is however well adapted for the evaluation and optimization of MRI techniques or protocols intended to detect early changes of bone marrow produced by septic or aseptic infarct.

  15. Toward structural dynamics: protein motions viewed by chemical shift modulations and direct detection of C'N multiple-quantum relaxation.

    Science.gov (United States)

    Mori, Mirko; Kateb, Fatiha; Bodenhausen, Geoffrey; Piccioli, Mario; Abergel, Daniel

    2010-03-17

    Multiple quantum relaxation in proteins reveals unexpected relationships between correlated or anti-correlated conformational backbone dynamics in alpha-helices or beta-sheets. The contributions of conformational exchange to the relaxation rates of C'N coherences (i.e., double- and zero-quantum coherences involving backbone carbonyl (13)C' and neighboring amide (15)N nuclei) depend on the kinetics of slow exchange processes, as well as on the populations of the conformations and chemical shift differences of (13)C' and (15)N nuclei. The relaxation rates of C'N coherences, which reflect concerted fluctuations due to slow chemical shift modulations (CSMs), were determined by direct (13)C detection in diamagnetic and paramagnetic proteins. In well-folded proteins such as lanthanide-substituted calbindin (CaLnCb), copper,zinc superoxide dismutase (Cu,Zn SOD), and matrix metalloproteinase (MMP12), slow conformational exchange occurs along the entire backbone. Our observations demonstrate that relaxation rates of C'N coherences arising from slow backbone dynamics have positive signs (characteristic of correlated fluctuations) in beta-sheets and negative signs (characteristic of anti-correlated fluctuations) in alpha-helices. This extends the prospects of structure-dynamics relationships to slow time scales that are relevant for protein function and enzymatic activity.

  16. Optical Red shift in ZnO Nanoflowers Fabricated on Non-Seeded Substrates by Soft Wet Chemical Route

    Science.gov (United States)

    Murali, K. V.; Preetha, K. C.; Ragina, A. J.; Deepa, K.; Remadevi, T. L.

    2011-10-01

    Zinc oxide (ZnO) nanoflowers were fabricated on non-seeded glass substrates by successive ionic layer adsorption and reaction (SILAR) method using different complex agents. Influence of complex agents ammonia, lithium hydroxide and hexamine on the optical properties of the as-synthesized and the samples annealed at 400 °C was studied. Optical red shift was observed in ZnO samples and was analyzed with respect to the complex agents. All samples possessed a steep absorption edge in the wavelength range 375-425 nm. ZnO nanostructures except that synthesized using hexamine have low and steady absorbance and show higher transmittance (70-85%) in the entire visible region. SEM, XRD and EDAX studies confirmed the high surface-to-volume ratio, good optical quality, excellent crystalline nature and purity of the formed and annealed ZnO nanostructures.

  17. Final Technical Report: A Paradigm Shift in Chemical Processing: New Sustainable Chemistries for Low-VOC Coatings

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Kenneth F.

    2006-07-26

    The project employed new processes to make emulsion polymers from reduced levels of petroleum-derived chemical feedstocks. Most waterborne paints contain spherical, emulsion polymer particles that serve as the film-forming binder phase. Our goal was to make emulsion polymer particles containing 30 percent feedstock that would function as effectively as commercial emulsions made from higher level feedstock. The processes developed yielded particles maintained their film formation capability and binding capacity while preserving the structural integrity of the particles after film formation. Rohm and Haas Company (ROH) and Archer Daniels Midland Company (ADM) worked together to employ novel polymer binders (ROH) and new, non-volatile, biomass-derived coalescing agents (ADM). The University of Minnesota Department of Chemical Engineering and Material Science utilized its unique microscopy capabilities to characterize films made from the New Emulsion Polymers (NEP).

  18. Block Tensor Decomposition for Source Apportionment of Air Pollution

    CERN Document Server

    Hopke, Philip K; Li, Na; Navasca, Carmeliza

    2011-01-01

    The ambient particulate chemical composition data with three particle diameter sizes (2.5mmtensor) methods like PARAFAC and Tucker tensor decompositions have been applied extensively to many chemical data. However, for multiple particle sizes, the source apportionment analysis calls for a novel multiway factor analysis. We apply the regularized block tensor decomposition to the collected air sample data. In particular, we use the Block Term Decomposition (BTD) in rank-(L;L;1) form to identify nine pollution sources (Fe+Zn, Sulfur with Dust, Road Dust, two types of Metal Works, Road Salt, Local Sulfate, and Homogeneous and Cloud Sulfate).

  19. Correlation of proton MR spectroscopy and diffusion tensor imaging.

    Science.gov (United States)

    Irwan, Roy; Sijens, Paul E; Potze, Jan-Hendrik; Oudkerk, Matthijs

    2005-10-01

    Proton magnetic resonance spectroscopy ((1)H-MRS) provides indices of neuronal damage. Diffusion tensor imaging (DTI) relates to water diffusivity and fiber tract orientation. A method to compare (1)H-MRS and DTI findings was developed, tested on phantom and applied on normal brain. Point-resolved spectroscopy (T(R)/T(E)=1500/135) was used for chemical shift imaging of a supraventricular volume of interest of 8 x 8 x 2 cm(3) (64 voxels). In DTI, a segmental spin-echo sequence (T(R)/T(E)=5500/91) was used and slices were stacked to reproduce the slab used in MRS. The spatial distributions of choline and N-acetylaspartate (NAA) correlated to mean fractional anisotropy and apparent diffusion coefficient (ADC) for the inner 6 x 6=36 voxels defined in MRS, most notably NAA and ADC value (r=-.70, P<.00001; correlation across four subjects, 144 data pairs). This is the first association of neuron metabolite contents in volunteers with structure as indicated by DTI.

  20. Colored Tensor Models - a Review

    Directory of Open Access Journals (Sweden)

    Razvan Gurau

    2012-04-01

    Full Text Available Colored tensor models have recently burst onto the scene as a promising conceptual and computational tool in the investigation of problems of random geometry in dimension three and higher. We present a snapshot of the cutting edge in this rapidly expanding research field. Colored tensor models have been shown to share many of the properties of their direct ancestor, matrix models, which encode a theory of fluctuating two-dimensional surfaces. These features include the possession of Feynman graphs encoding topological spaces, a 1/N expansion of graph amplitudes, embedded matrix models inside the tensor structure, a resumable leading order with critical behavior and a continuum large volume limit, Schwinger-Dyson equations satisfying a Lie algebra (akin to the Virasoro algebra in two dimensions, non-trivial classical solutions and so on. In this review, we give a detailed introduction of colored tensor models and pointers to current and future research directions.

  1. Tensor computations in computer algebra systems

    CERN Document Server

    Korolkova, A V; Sevastyanov, L A

    2014-01-01

    This paper considers three types of tensor computations. On their basis, we attempt to formulate criteria that must be satisfied by a computer algebra system dealing with tensors. We briefly overview the current state of tensor computations in different computer algebra systems. The tensor computations are illustrated with appropriate examples implemented in specific systems: Cadabra and Maxima.

  2. Tensor 2-sums and entanglement

    CERN Document Server

    Klavzar, Sandi

    2009-01-01

    To define a minimal mathematical framework for isolating some of the characteristic properties of quantum entanglement, we introduce a generalization of the tensor product of graphs. Inspired by the notion of a density matrix, the generalization is a simple one: every graph can be obtained by addiction modulo two, possibly with many summands, of tensor products of adjacency matrices. In this picture, we are still able to prove a combinatorial analogue of the Peres-Horodecki criterion for testing separability.

  3. Tensor Product of Massey Products

    Institute of Scientific and Technical Information of China (English)

    Qi Bing ZHENG

    2006-01-01

    In this paper, we interpret Massey products in terms of realizations (twitsting cochains)of certain differential graded coalgebras with values in differential graded algebras. In the case where the target algebra is the cobar construction of a differential graded commutative Hopf algebra, we construct the tensor product of realizations and show that the tensor product is strictly associative,and commutative up to homotopy.

  4. Correlations of the chemical shift on fasly rotating biological solids by means of NMR spectroscopy; Korrelationen der chemischen Verschiebung an schnell rotierenden biologischen Festkoerpern mittels NMR-Spektroskopie

    Energy Technology Data Exchange (ETDEWEB)

    Herbst, Christian

    2010-04-27

    The basic aim of the thesis was the development and improvement of homo- and heteronuclear feedback sequences for the generation of correlation spectra of the chemical shift. In a first step the possibility of the acquisition of {sup 13}C-{sup 13} correlation spectra of the chemical shift by means of inversion pulses with low RF power factor was studied. Furthermore it was shown that broad-band phase-modulated inversion and universal rotational pulses can be constructed by means of global optimization procedures like the genetic algorithms under regardment of the available RF field strength. By inversion, universal rotational, and 360 pulses as starting values of the optimization efficient homonuclear CN{sub n}{sup {nu}} and RN{sub n}{sup {nu}} mixing sequences as well as heteronuclear RN{sub n}{sup {nu}{sub s},{nu}{sub k}} feedback sequences were generated. The satisfactory power of the numerically optimized sequences was shown by means of the simulation as well by means of correlation experiments of the chemical shift of L-histidine, L-arginine, and the (CUG){sub 97}-RNA. This thesis deals furthermore with the possibility to acquire simultaneously different signals with several receivers. By means of numerically optimized RN{sub n}{sup {nu}{sub s},{nu}{sub k}} pulse sequences both {sup 15}N-{sup 13}C and {sup 13}C-{sup 15}N correlation spectra were simultaneously generated. Furthermore it could be shown that the simultaneous acquisition of 3D-{sup 15}N-{sup 13}C-{sup 13}C and {sup 13}C-{sup 15}N-({sup 1}H)-{sup 1}H correlation spectra is possible. By this in only one measurement process resonance assignments can be met and studies of the global folding performed. A further application of several receivers is the simultaneous acquisition of CHHC, NHHN, NHHC, as well as CHHN spectra. By such experiments it is possible to characterize the hydrogen-bonding pattern and the glycosidic torsion angle {sup {chi}} in RNA. This was demonstrated by means of the (CUG){sub 97

  5. Characterization of mu s-ms dynamics of proteins using a combined analysis of N-15 NMR relaxation and chemical shift: Conformational exchange in plastocyanin induced by histidine protonations

    DEFF Research Database (Denmark)

    Hass, M. A. S.; Thuesen, Marianne Hallberg; Christensen, Hans Erik Mølager

    2004-01-01

    An approach is presented that allows a detailed, quantitative characterization of conformational exchange processes in proteins on the mus-ms time scale. The approach relies on a combined analysis of NMR relaxation rates and chemical shift changes and requires that the chemical shift...... variabilis (A.v. PCu) (Ma, L.; Hass, M. A. S.; Vierick, N.; Kristensen, S. M.; Ulstrup, J.; Led, J. J. Biochemistry 2003, 42, 320-330). The R-1 and R-2 relaxation rates of the backbone N-15 nuclei were measured at a series of pH and temperatures on an 15N labeled sample of A.v. PCu, and the 15 N chemical...... quantitatively by the correlation between the R-ex terms and the corresponding chemical shift differences of the exchanging species. By this approach, the R-ex terms of N-15 nuclei belonging to contiguous regions in the protein could be assigned to the same exchange process. Furthermore, the analysis...

  6. Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid

    Directory of Open Access Journals (Sweden)

    Humberto J. Domínguez

    2014-01-01

    Full Text Available Marine organisms are an increasingly important source of novel metabolites, some of which have already inspired or become new drugs. In addition, many of these molecules show a high degree of novelty from a structural and/or pharmacological point of view. Structure determination is generally achieved by the use of a variety of spectroscopic methods, among which NMR (nuclear magnetic resonance plays a major role and determination of the stereochemical relationships within every new molecule is generally the most challenging part in structural determination. In this communication, we have chosen okadaic acid as a model compound to perform a computational chemistry study to predict 1H and 13C NMR chemical shifts. The effect of two different solvents and conformation on the ability of DFT (density functional theory calculations to predict the correct stereoisomer has been studied.

  7. Examination of anticipated chemical shift and shape distortion effect on materials commonly used in prosthetic socket fabrication when measured using MRI: a validation study.

    Science.gov (United States)

    Safari, Mohammad Reza; Rowe, Philip; Buis, Arjan

    2013-01-01

    The quality of lower-limb prosthetic socket fit is influenced by shape and volume consistency during the residual limb shape-capturing process (i.e., casting). Casting can be quantified with magnetic resonance imaging (MRI) technology. However, chemical shift artifact and image distortion may influence the accuracy of MRI when common socket/casting materials are used. We used a purpose-designed rig to examine seven different materials commonly used in socket fabrication during exposure to MRI. The rig incorporated glass marker tubes filled with water doped with 1 g/L copper sulfate (CS) and 9 plastic sample vials (film containers) to hold the specific material specimens. The specimens were scanned 9 times in different configurations. The absolute mean difference of the glass marker tube length was 1.39 mm (2.98%) (minimum = 0.13 mm [0.30%], maximum = 5.47 mm [14.03%], standard deviation = 0.89 mm). The absolute shift for all materials was <1.7 mm. This was less than the measurement tolerance of +/-2.18 mm based on voxel (three-dimensional pixel) dimensions. The results show that MRI is an accurate and repeatable method for dimensional measurement when using matter containing water. Additionally, silicone and plaster of paris plus 1 g/L CS do not show a significant shape distortion nor do they interfere with the MRI image of the residual limb.

  8. Examination of anticipated chemical shift and shape distortion effect on materials commonly used in prosthetic socket fabrication when measured using MRI: A validation study

    Directory of Open Access Journals (Sweden)

    Mohammad Reza Safari, PhD

    2013-02-01

    Full Text Available The quality of lower-limb prosthetic socket fit is influenced by shape and volume consistency during the residual limb shape-capturing process (i.e., casting. Casting can be quantified with magnetic resonance imaging (MRI technology. However, chemical shift artifact and image distortion may influence the accuracy of MRI when common socket/casting materials are used. We used a purpose-designed rig to examine seven different materials commonly used in socket fabrication during exposure to MRI. The rig incorporated glass marker tubes filled with water doped with 1 g/L copper sulfate (CS and 9 plastic sample vials (film containers to hold the specific material specimens. The specimens were scanned 9 times in different configurations. The absolute mean difference of the glass marker tube length was 1.39 mm (2.98% (minimum = 0.13 mm [0.30%], maximum = 5.47 mm [14.03%], standard deviation = 0.89 mm. The absolute shift for all materials was <1.7 mm. This was less than the measurement tolerance of +/–2.18 mm based on voxel (three-dimensional pixel dimensions. The results show that MRI is an accurate and repeatable method for dimensional measurement when using matter containing water. Additionally, silicone and plaster of paris plus 1 g/L CS do not show a significant shape distortion nor do they interfere with the MRI image of the residual limb.

  9. Hypersurfaces with Isotropic Para-Blaschke Tensor

    Institute of Scientific and Technical Information of China (English)

    Jian Bo FANG; Kun ZHANG

    2014-01-01

    Let Mn be an n-dimensional submanifold without umbilical points in the (n+1)-dimen-sional unit sphere Sn+1. Four basic invariants of Mn under the Moebius transformation group of Sn+1 are a1-form Φ called moebius form, a symmetric (0, 2) tensor A called Blaschke tensor, a symmetric (0, 2) tensor B called Moebius second fundamental form and a positive definite (0, 2) tensor g called Moebius metric. A symmetric (0, 2) tensor D = A+μB called para-Blaschke tensor, where μ is constant, is also an Moebius invariant. We call the para-Blaschke tensor is isotropic if there exists a function λ such that D = λg. One of the basic questions in Moebius geometry is to classify the hypersurfaces with isotropic para-Blaschke tensor. When λ is not constant, all hypersurfaces with isotropic para-Blaschke tensor are explicitly expressed in this paper.

  10. Renormalization of the energy-momentum tensor on the lattice

    CERN Document Server

    Pepe, Michele

    2015-01-01

    We present the calculation of the non-perturbative renormalization constants of the energy-momentum tensor in the SU(3) Yang-Mills theory. That computation is carried out in the framework of shifted boundary conditions, where a thermal quantum field theory is formulated in a moving reference frame. The non-perturbative renormalization factors are then used to measure the Equation of State of the SU(3) Yang-Mills theory. Preliminary numerical results are presented and discussed.

  11. Compressive sensing of sparse tensors.

    Science.gov (United States)

    Friedland, Shmuel; Li, Qun; Schonfeld, Dan

    2014-10-01

    Compressive sensing (CS) has triggered an enormous research activity since its first appearance. CS exploits the signal's sparsity or compressibility in a particular domain and integrates data compression and acquisition, thus allowing exact reconstruction through relatively few nonadaptive linear measurements. While conventional CS theory relies on data representation in the form of vectors, many data types in various applications, such as color imaging, video sequences, and multisensor networks, are intrinsically represented by higher order tensors. Application of CS to higher order data representation is typically performed by conversion of the data to very long vectors that must be measured using very large sampling matrices, thus imposing a huge computational and memory burden. In this paper, we propose generalized tensor compressive sensing (GTCS)-a unified framework for CS of higher order tensors, which preserves the intrinsic structure of tensor data with reduced computational complexity at reconstruction. GTCS offers an efficient means for representation of multidimensional data by providing simultaneous acquisition and compression from all tensor modes. In addition, we propound two reconstruction procedures, a serial method and a parallelizable method. We then compare the performance of the proposed method with Kronecker compressive sensing (KCS) and multiway compressive sensing (MWCS). We demonstrate experimentally that GTCS outperforms KCS and MWCS in terms of both reconstruction accuracy (within a range of compression ratios) and processing speed. The major disadvantage of our methods (and of MWCS as well) is that the compression ratios may be worse than that offered by KCS.

  12. Understanding the Magnetic Polarizability Tensor

    CERN Document Server

    Ledger, P D

    2015-01-01

    The aim of this paper is provide new insights into the properties of the rank 2 polarizability tensor $\\check{\\check{\\mathcal M}}$ proposed in (P.D. Ledger and W.R.B. Lionheart Characterising the shape and material properties of hidden targets from magnetic induction data, IMA Journal of Applied Mathematics, doi: 10.1093/imamat/hxv015) for describing the perturbation in the magnetic field caused by the presence of a conducting object in the eddy current regime. In particular, we explore its connection with the magnetic polarizability tensor and the P\\'olya-Szeg\\"o tensor and how, by introducing new splittings of $\\check{\\check{\\mathcal M}}$, they form a family of rank 2 tensors for describing the response from different categories of conducting (permeable) objects. We include new bounds on the invariants of the P\\'olya-Szeg\\"o tensor and expressions for the low frequency and high conductivity limiting coefficients of $\\check{\\check{\\mathcal M}}$. We show, for the high conductivity case (and for frequencies at...

  13. Tensor interactions and {tau} decays

    Energy Technology Data Exchange (ETDEWEB)

    Godina Nava, J.J.; Lopez Castro, G. [Departamento de Fisica, Cinvestav del IPN, Apartado Postal 14-740, 07000 Mexico, D.F. (Mexico)

    1995-09-01

    We study the effects of charged tensor weak currents on the strangeness-changing decays of the {tau} lepton. First, we use the available information on the {ital K}{sub {ital e}3}{sup +} form factors to obtain {ital B}({tau}{sup {minus}}{r_arrow}{ital K}{sup {minus}}{pi}{sup 0}{nu}{sub {tau}}){similar_to}10{sup {minus}4} when the {ital K}{pi} system is produced in an antisymmetric tensor configuration. Then we propose a mechanism for the direct production of the {ital K}{sub 2}{sup *}(1430) in {tau} decays. Using the current upper limit on this decay we set a bound on the symmetric tensor interactions.

  14. O( N) Random Tensor Models

    Science.gov (United States)

    Carrozza, Sylvain; Tanasa, Adrian

    2016-11-01

    We define in this paper a class of three-index tensor models, endowed with {O(N)^{⊗ 3}} invariance ( N being the size of the tensor). This allows to generate, via the usual QFT perturbative expansion, a class of Feynman tensor graphs which is strictly larger than the class of Feynman graphs of both the multi-orientable model (and hence of the colored model) and the U( N) invariant models. We first exhibit the existence of a large N expansion for such a model with general interactions. We then focus on the quartic model and we identify the leading and next-to-leading order (NLO) graphs of the large N expansion. Finally, we prove the existence of a critical regime and we compute the critical exponents, both at leading order and at NLO. This is achieved through the use of various analytic combinatorics techniques.

  15. Phase Transition in Tensor Models

    CERN Document Server

    Delepouve, Thibault

    2015-01-01

    Generalizing matrix models, tensor models generate dynamical triangulations in any dimension and support a $1/N$ expansion. Using the intermediate field representation we explicitly rewrite a quartic tensor model as a field theory for a fluctuation field around a vacuum state corresponding to the resummation of the entire leading order in $1/N$ (a resummation of the melonic family). We then prove that the critical regime in which the continuum limit in the sense of dynamical triangulations is reached is precisely a phase transition in the field theory sense for the fluctuation field.

  16. Tensor networks for dynamic spacetimes

    CERN Document Server

    May, Alex

    2016-01-01

    Existing tensor network models of holography are limited to representing the geometry of constant time slices of static spacetimes. We study the possibility of describing the geometry of a dynamic spacetime using tensor networks. We find it is necessary to give a new definition of length in the network, and propose a definition based on the mutual information. We show that by associating a set of networks with a single quantum state and making use of the mutual information based definition of length, a network analogue of the maximin formula can be used to calculate the entropy of boundary regions.

  17. Tensor calculus for physics a concise guide

    CERN Document Server

    Neuenschwander, Dwight E

    2015-01-01

    Understanding tensors is essential for any physics student dealing with phenomena where causes and effects have different directions. A horizontal electric field producing vertical polarization in dielectrics; an unbalanced car wheel wobbling in the vertical plane while spinning about a horizontal axis; an electrostatic field on Earth observed to be a magnetic field by orbiting astronauts—these are some situations where physicists employ tensors. But the true beauty of tensors lies in this fact: When coordinates are transformed from one system to another, tensors change according to the same rules as the coordinates. Tensors, therefore, allow for the convenience of coordinates while also transcending them. This makes tensors the gold standard for expressing physical relationships in physics and geometry. Undergraduate physics majors are typically introduced to tensors in special-case applications. For example, in a classical mechanics course, they meet the "inertia tensor," and in electricity and magnetism...

  18. A lanthanide complex with dual biosensing properties: CEST (chemical exchange saturation transfer) and BIRDS (biosensor imaging of redundant deviation in shifts) with europium DOTA-tetraglycinate.

    Science.gov (United States)

    Coman, Daniel; Kiefer, Garry E; Rothman, Douglas L; Sherry, A Dean; Hyder, Fahmeed

    2011-12-01

    Responsive contrast agents (RCAs) composed of lanthanide(III) ion (Ln3R) complexes with a variety of1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate (DOTA4S) derivatives have shown great potential as molecular imaging agents for MR. A variety of LnDOTA–tetraamide complexes have been demonstrated as RCAs for molecular imaging using chemical exchange saturation transfer (CEST). The CEST method detects proton exchange between bulk water and any exchangeable sites on the ligand itself or an inner sphere of bound water that is shifted by a paramagnetic Ln3R ion bound in the core of the macrocycle. It has also been shown that molecular imaging is possible when the RCA itself is observed (i.e. not its effect on bulk water) using a method called biosensor imaging of redundant deviation in shifts (BIRDS). The BIRDS method utilizes redundant information stored in the nonexchangeable proton resonances emanating from the paramagnetic RCA for ambient factors such as temperature and/or pH.Thus, CEST and BIRDS rely on exchangeable and nonexchangeable protons, respectively, for biosensing. We posited that it would be feasible to combine these two biosensing features into the same RCA (i.e. dual CEST and BIRDS properties). A complex between europium(III) ion (Eu3R) and DOTA–tetraglycinate [DOTA–(gly)S4] was used to demonstrate that its CEST characteristics are preserved, while its BIRDS properties are also detectable. The in vitro temperature sensitivity of EuDOTA–(gly)S4 was used to show that qualitative MR contrast with CEST can be calibrated using quantitative MR mapping with BIRDS, thereby enabling quantitative molecular imaging at high spatial resolution.

  19. Concurrent Increases and Decreases in Local Stability and Conformational Heterogeneity in Cu, Zn Superoxide Dismutase Variants Revealed by Temperature-Dependence of Amide Chemical Shifts.

    Science.gov (United States)

    Doyle, Colleen M; Rumfeldt, Jessica A; Broom, Helen R; Sekhar, Ashok; Kay, Lewis E; Meiering, Elizabeth M

    2016-03-08

    The chemical shifts of backbone amide protons in proteins are sensitive reporters of local structural stability and conformational heterogeneity, which can be determined from their readily measured linear and nonlinear temperature-dependences, respectively. Here we report analyses of amide proton temperature-dependences for native dimeric Cu, Zn superoxide dismutase (holo pWT SOD1) and structurally diverse mutant SOD1s associated with amyotrophic lateral sclerosis (ALS). Holo pWT SOD1 loses structure with temperature first at its periphery and, while having extremely high global stability, nevertheless exhibits extensive conformational heterogeneity, with ∼1 in 5 residues showing evidence for population of low energy alternative states. The holo G93A and E100G ALS mutants have moderately decreased global stability, whereas V148I is slightly stabilized. Comparison of the holo mutants as well as the marginally stable immature monomeric unmetalated and disulfide-reduced (apo(2SH)) pWT with holo pWT shows that changes in the local structural stability of individual amides vary greatly, with average changes corresponding to differences in global protein stability measured by differential scanning calorimetry. Mutants also exhibit altered conformational heterogeneity compared to pWT. Strikingly, substantial increases as well as decreases in local stability and conformational heterogeneity occur, in particular upon maturation and for G93A. Thus, the temperature-dependence of amide shifts for SOD1 variants is a rich source of information on the location and extent of perturbation of structure upon covalent changes and ligand binding. The implications for potential mechanisms of toxic misfolding of SOD1 in disease and for general aspects of protein energetics, including entropy-enthalpy compensation, are discussed.

  20. A note on Codazzi tensors

    CERN Document Server

    Catino, Giovanni; Mazzieri, Lorenzo

    2012-01-01

    We discuss a gap in Besse's book, recently pointed out by Merton, which concerns the classification of Riemannian manifolds admitting a Codazzi tensors with exactly two distinct eigenvalues. For such manifolds, we prove a structure theorem, without adding extra hypotheses and then we conclude with some application of this theory to the classification of three-dimensional gradient Ricci solitons.

  1. Vector and tensor analysis with applications

    CERN Document Server

    Borisenko, A I; Silverman, Richard A

    1979-01-01

    Concise and readable, this text ranges from definition of vectors and discussion of algebraic operations on vectors to the concept of tensor and algebraic operations on tensors. It also includes a systematic study of the differential and integral calculus of vector and tensor functions of space and time. Worked-out problems and solutions. 1968 edition.

  2. Chemical constituents of Ottonia corcovadensis Miq. from Amazon forest: {sup 1}H and {sup 13}C chemical shift assignments; Constituintes quimicos de Ottonia corcovadensis Miq. da floresta Amazonica - atribuicao dos deslocamentos quimicos dos atomos de hidrogenio e carbono

    Energy Technology Data Exchange (ETDEWEB)

    Facundo, Valdir A. [Rondonia Univ., Porto Velho, RO (Brazil). Dept. de Quimica; Morais, Selene M. [Ceara Univ., Fortaleza, CE (Brazil). Dept. de Quimica e Fisica; Braz Filho, Raimundo [Universidade Estadual do Norte Fluminense (UENF), Campos dos Goytacases, RJ (Brazil). Setor de Quimica de Produtos Naturais. Lab. de Ciencias Quimicas. Setor de Quimica de Produtos Naturais]. E-mail: braz@uenf.br

    2004-02-01

    In an ethanolic extract of leaves of Ottonia corcovadensis (Piperaceae) were identified sixteen terpenoids of essential oil and the three flavonoids 3',4',5,5',7-penta methoxyflavone (1), 3',4',5,7-tetra methoxyflavone (2) and 5-hydroxy-3',4',5',7-tetra methoxyflavone (3) and cafeic acid (4). Two amides (5 and 6) were isolated from an ethanolic extract of the roots. The structures were established by spectral analysis, meanly NMR (1D and 2D) and mass spectra. Extensive NMR analysis was also used to complete {sup 1}H and {sup 13}C chemical shift assignments of the flavonoids and amides. The components of the essential oil were identified by computer library search, retention indices and visual interpretation of mass spectra. (author)

  3. ¹³C solid-state NMR analysis of the most common pharmaceutical excipients used in solid drug formulations, Part I: Chemical shifts assignment.

    Science.gov (United States)

    Pisklak, Dariusz Maciej; Zielińska-Pisklak, Monika Agnieszka; Szeleszczuk, Łukasz; Wawer, Iwona

    2016-04-15

    Solid-state NMR is an excellent and useful method for analyzing solid-state forms of drugs. In the (13)C CP/MAS NMR spectra of the solid dosage forms many of the signals originate from the excipients and should be distinguished from those of active pharmaceutical ingredient (API). In this work the most common pharmaceutical excipients used in the solid drug formulations: anhydrous α-lactose, α-lactose monohydrate, mannitol, sucrose, sorbitol, sodium starch glycolate type A and B, starch of different origin, microcrystalline cellulose, hypromellose, ethylcellulose, methylcellulose, hydroxyethylcellulose, sodium alginate, magnesium stearate, sodium laurilsulfate and Kollidon(®) were analyzed. Their (13)C CP/MAS NMR spectra were recorded and the signals were assigned, employing the results (R(2): 0.948-0.998) of GIPAW calculations and theoretical chemical shifts. The (13)C ssNMR spectra for some of the studied excipients have not been published before while for the other signals in the spectra they were not properly assigned or the assignments were not correct. The results summarize and complement the data on the (13)C ssNMR analysis of the most common pharmaceutical excipients and are essential for further NMR studies of API-excipient interactions in the pharmaceutical formulations.

  4. Reproducibility of Intra- and Inter-scanner Measurements of Liver Fat Using Complex Confounder-corrected Chemical Shift Encoded MRI at 3.0 Tesla

    Science.gov (United States)

    Wu, Bing; Han, Wei; Li, Zhenhong; Zhao, Yonghua; Ge, Mingmei; Guo, Xueqing; Wu, Xinhuai

    2016-01-01

    The purpose of this study was to prospectively evaluate the reproducibility of the proton density fat-fraction (PDFF) of the liver using the IDEAL algorithm, a quantitative confounder-corrected chemical-shift-encoded MRI method. Data were obtained from 15 volunteers on four different days. The first and the third examinations were conducted on scanner one with one-week intervals, while the second and the fourth tests were performed on scanner two with same time interval. For each test, two MR scans were performed, one before and one after a meal. Regions-of-interest measurements were manually calculated to estimate the PDFF in the right and left lobes on the PDFF images. Reproducibility was measured using the intra-class correlation coefficient (ICC). The ICCs of the PDFF in the right and left lobes were 0.935 and 0.878, respectively. The intra-scanner ICCs of the right lobe before and after a meal or at a one-week interval were 0.924 and 0.953, respectively. The inter-scanner ICCs of PDFF the next day and at a one-week interval were 0.920 and 0.864, respectively. The PDFF of liver derived from IDEAL demonstrated high intra- and inter-scanner measurement reproducibility. The PDFF of the right lobe before a meal was more reproducible than after-meal measurements. PMID:26763303

  5. Scan time reduction in {sup 23}Na-Magnetic Resonance Imaging using the chemical shift imaging sequence. Evaluation of an iterative reconstruction method

    Energy Technology Data Exchange (ETDEWEB)

    Weingaertner, Sebastian; Konstandin, Simon; Schad, Lothar R. [Heidelberg Univ., Mannheim (Germany). Computer Assisted Clinical Medicine; Wetterling, Friedrich [Heidelberg Univ., Mannheim (Germany). Computer Assisted Clinical Medicine; Dublin Univ. (Ireland) Trinity Inst. of Neuroscience; Fatar, Marc [Heidelberg Univ., Mannheim (Germany). Dept. of Neurology; Neumaier-Probst, Eva [Heidelberg Univ., Mannheim (Germany). Dept. of Neuroradiology

    2015-07-01

    To evaluate potential scan time reduction in {sup 23}Na-Magnetic Resonance Imaging with the chemical shift imaging sequence (CSI) using undersampled data of high-quality datasets, reconstructed with an iterative constrained reconstruction, compared to reduced resolution or reduced signal-to-noise ratio. CSI {sup 23}Na-images were retrospectively undersampled and reconstructed with a constrained reconstruction scheme. The results were compared to conventional methods of scan time reduction. The constrained reconstruction scheme used a phase constraint and a finite object support, which was extracted from a spatially registered {sup 1}H-image acquired with a double-tuned coil. The methods were evaluated using numerical simulations, phantom images and in-vivo images of a healthy volunteer and a patient who suffered from cerebral ischemic stroke. The constrained reconstruction scheme showed improved image quality compared to a decreased number of averages, images with decreased resolution or circular undersampling with weighted averaging for any undersampling factor. Brain images of a stroke patient, which were reconstructed from three-fold undersampled k-space data, resulted in only minor differences from the original image (normalized root means square error < 12%) and an almost identical delineation of the stroke region (mismatch < 6%). The acquisition of undersampled {sup 23}Na-CSI images enables up to three-fold scan time reduction with improved image quality compared to conventional methods of scan time saving.

  6. VITAL NMR: Using Chemical Shift Derived Secondary Structure Information for a Limited Set of Amino Acids to Assess Homology Model Accuracy

    Energy Technology Data Exchange (ETDEWEB)

    Brothers, Michael C [University of Illinois, Urbana-Champaign; Nesbitt, Anna E [University of Illinois, Urbana-Champaign; Hallock, Michael J [University of Illinois, Urbana-Champaign; Rupasinghe, Sanjeewa [University of Illinois, Urbana-Champaign; Tang, Ming [University of Illinois, Urbana-Champaign; Harris, Jason B [ORNL; Baudry, Jerome Y [ORNL; Schuler, Mary A [University of Illinois, Urbana-Champaign; Rienstra, Chad M [University of Illinois, Urbana-Champaign

    2011-01-01

    Homology modeling is a powerful tool for predicting protein structures, whose success depends on obtaining a reasonable alignment between a given structural template and the protein sequence being analyzed. In order to leverage greater predictive power for proteins with few structural templates, we have developed a method to rank homology models based upon their compliance to secondary structure derived from experimental solid-state NMR (SSNMR) data. Such data is obtainable in a rapid manner by simple SSNMR experiments (e.g., (13)C-(13)C 2D correlation spectra). To test our homology model scoring procedure for various amino acid labeling schemes, we generated a library of 7,474 homology models for 22 protein targets culled from the TALOS+/SPARTA+ training set of protein structures. Using subsets of amino acids that are plausibly assigned by SSNMR, we discovered that pairs of the residues Val, Ile, Thr, Ala and Leu (VITAL) emulate an ideal dataset where all residues are site specifically assigned. Scoring the models with a predicted VITAL site-specific dataset and calculating secondary structure with the Chemical Shift Index resulted in a Pearson correlation coefficient (-0.75) commensurate to the control (-0.77), where secondary structure was scored site specifically for all amino acids (ALL 20) using STRIDE. This method promises to accelerate structure procurement by SSNMR for proteins with unknown folds through guiding the selection of remotely homologous protein templates and assessing model quality.

  7. VITAL NMR: using chemical shift derived secondary structure information for a limited set of amino acids to assess homology model accuracy

    Energy Technology Data Exchange (ETDEWEB)

    Brothers, Michael C.; Nesbitt, Anna E.; Hallock, Michael J. [University of Illinois at Urbana-Champaign, Department of Chemistry (United States); Rupasinghe, Sanjeewa G. [University of Illinois at Urbana-Champaign, Department of Cell and Developmental Biology (United States); Tang Ming [University of Illinois at Urbana-Champaign, Department of Chemistry (United States); Harris, Jason; Baudry, Jerome [University of Tennessee, Department of Biochemistry, Cellular and Molecular Biology (United States); Schuler, Mary A. [University of Illinois at Urbana-Champaign, Department of Cell and Developmental Biology (United States); Rienstra, Chad M., E-mail: rienstra@illinois.edu [University of Illinois at Urbana-Champaign, Department of Chemistry (United States)

    2012-01-15

    Homology modeling is a powerful tool for predicting protein structures, whose success depends on obtaining a reasonable alignment between a given structural template and the protein sequence being analyzed. In order to leverage greater predictive power for proteins with few structural templates, we have developed a method to rank homology models based upon their compliance to secondary structure derived from experimental solid-state NMR (SSNMR) data. Such data is obtainable in a rapid manner by simple SSNMR experiments (e.g., {sup 13}C-{sup 13}C 2D correlation spectra). To test our homology model scoring procedure for various amino acid labeling schemes, we generated a library of 7,474 homology models for 22 protein targets culled from the TALOS+/SPARTA+ training set of protein structures. Using subsets of amino acids that are plausibly assigned by SSNMR, we discovered that pairs of the residues Val, Ile, Thr, Ala and Leu (VITAL) emulate an ideal dataset where all residues are site specifically assigned. Scoring the models with a predicted VITAL site-specific dataset and calculating secondary structure with the Chemical Shift Index resulted in a Pearson correlation coefficient (-0.75) commensurate to the control (-0.77), where secondary structure was scored site specifically for all amino acids (ALL 20) using STRIDE. This method promises to accelerate structure procurement by SSNMR for proteins with unknown folds through guiding the selection of remotely homologous protein templates and assessing model quality.

  8. Killing(-Yano) Tensors in String Theory

    CERN Document Server

    Chervonyi, Yuri

    2015-01-01

    We construct the Killing(-Yano) tensors for a large class of charged black holes in higher dimensions and study general properties of such tensors, in particular, their behavior under string dualities. Killing(-Yano) tensors encode the symmetries beyond isometries, which lead to insights into dynamics of particles and fields on a given geometry by providing a set of conserved quantities. By analyzing the eigenvalues of the Killing tensor, we provide a prescription for constructing several conserved quantities starting from a single object, and we demonstrate that Killing tensors in higher dimensions are always associated with ellipsoidal coordinates. We also determine the transformations of the Killing(-Yano) tensors under string dualities, and find the unique modification of the Killing-Yano equation consistent with these symmetries. These results are used to construct the explicit form of the Killing(-Yano) tensors for the Myers-Perry black hole in arbitrary number of dimensions and for its charged version.

  9. Determination of the Tautomeric Equilibria of Pyridoyl Benzoyl -Diketones in the Liquid and Solid State through the use of Deuterium Isotope Effects on 1H and 13C NMR Chemical Shifts and Spin Coupling Constants

    DEFF Research Database (Denmark)

    Hansen, Poul Erik; Borisov, Eugeny V.; Lindon, John C.

    2015-01-01

    The tautomeric equilibria for 2-pyridoyl-, 3-pyridoyl-, and 4-pyridoyl-benzoyl methane have been investigated using deuterium isotope effects on 1H and 13C chemical shifts both in the liquid and the solid state. Equilibria are established both in the liquid and the solid state. In addition, in th...

  10. Wormholes, the weak energy condition and scalar-tensor gravity

    CERN Document Server

    Shaikh, Rajibul

    2016-01-01

    We obtain a large class of Lorentzian wormhole spacetimes in scalar-tensor gravity, for which the matter stress energy does satisfy the weak energy condition. Our constructions have zero Ricci scalar and an everywhere finite, non-zero scalar field profile. Interpreting the scalar-tensor gravity as an effective on-brane theory resulting from a two-brane Randall--Sundrum model of warped extra dimensions, it is possible to link wormhole existence with that of extra dimensions. We study the geometry, matter content and gravitational red-shift in such wormholes and argue that our examples are perhaps among those which may have any observational relevance in astrophysics in future.

  11. Causality and Primordial Tensor Modes

    CERN Document Server

    Baumann, Daniel

    2009-01-01

    We introduce the real space correlation function of $B$-mode polarization of the cosmic microwave background (CMB) as a probe of superhorizon tensor perturbations created by inflation. By causality, any non-inflationary mechanism for gravitational wave production after reheating, like global phase transitions or cosmic strings, must have vanishing correlations for angular separations greater than the angle subtended by the particle horizon at recombination, i.e. $\\theta \\gtrsim 2^\\circ$. Since ordinary $B$-modes are defined non-locally in terms of the Stokes parameters $Q$ and $U$ and therefore don't have to respect causality, special care is taken to define `causal $\\tilde B$-modes' for the analysis. We compute the real space $\\tilde B$-mode correlation function for inflation and discuss its detectability on superhorizon scales where it provides an unambiguous test of inflationary gravitational waves. The correct identification of inflationary tensor modes is crucial since it relates directly to the energy s...

  12. Extended vector-tensor theories

    Science.gov (United States)

    Kimura, Rampei; Naruko, Atsushi; Yoshida, Daisuke

    2017-01-01

    Recently, several extensions of massive vector theory in curved space-time have been proposed in many literatures. In this paper, we consider the most general vector-tensor theories that contain up to two derivatives with respect to metric and vector field. By imposing a degeneracy condition of the Lagrangian in the context of ADM decomposition of space-time to eliminate an unwanted mode, we construct a new class of massive vector theories where five degrees of freedom can propagate, corresponding to three for massive vector modes and two for massless tensor modes. We find that the generalized Proca and the beyond generalized Proca theories up to the quartic Lagrangian, which should be included in this formulation, are degenerate theories even in curved space-time. Finally, introducing new metric and vector field transformations, we investigate the properties of thus obtained theories under such transformations.

  13. Scalar-tensor linear inflation

    CERN Document Server

    Artymowski, Michal

    2016-01-01

    We investigate two approaches to non minimally coupled gravity theories which present linear inflation as attractor solution: a) the scalar-tensor theory approach, where we look for a scalar-tensor theory that would restore results of linear inflation in the strong coupling limit for any form of the non-minimal coupling to gravity of the form of $f(\\varphi)R/2$; b) the particle physics approach, where we motivate the form of the Jordan frame potential by the loop corrections to the inflaton field. In both cases the Jordan frame potentials are modifications of the induced inflation, but instead of the Starobinsky attractor they lead to the linear inflation in the strong coupling limit.

  14. Scalar-tensor linear inflation

    Science.gov (United States)

    Artymowski, Michał; Racioppi, Antonio

    2017-04-01

    We investigate two approaches to non-minimally coupled gravity theories which present linear inflation as attractor solution: a) the scalar-tensor theory approach, where we look for a scalar-tensor theory that would restore results of linear inflation in the strong coupling limit for a non-minimal coupling to gravity of the form of f(varphi)R/2; b) the particle physics approach, where we motivate the form of the Jordan frame potential by loop corrections to the inflaton field. In both cases the Jordan frame potentials are modifications of the induced gravity inflationary scenario, but instead of the Starobinsky attractor they lead to linear inflation in the strong coupling limit.

  15. Shifting Attention

    Science.gov (United States)

    Ingram, Jenni

    2014-01-01

    This article examines the shifts in attention and focus as one teacher introduces and explains an image that represents the processes involved in a numeric problem that his students have been working on. This paper takes a micro-analytic approach to examine how the focus of attention shifts through what the teacher and students do and say in the…

  16. Tough Shift

    DEFF Research Database (Denmark)

    Brewer, Robert S.; Verdezoto, Nervo; Holst, Thomas;

    2015-01-01

    in a student dormitory and found that players did not shift their electricity use, because they were unwilling to change their schedules and found it easier to focus on reducing electricity use. Based on our findings, we discuss the implications for encouraging shifting, and also the challenges of integrating...

  17. Local virial and tensor theorems.

    Science.gov (United States)

    Cohen, Leon

    2011-11-17

    We show that for any wave function and potential the local virial theorem can always be satisfied 2K(r) = r·ΔV by choosing a particular expression for the local kinetic energy. In addition, we show that for each choice of local kinetic energy there are an infinite number of quasi-probability distributions which will generate the same expression. We also consider the local tensor virial theorem.

  18. Causality and primordial tensor modes

    Energy Technology Data Exchange (ETDEWEB)

    Baumann, Daniel; Zaldarriaga, Matias, E-mail: dbaumann@physics.harvard.edu, E-mail: mzaldarriaga@cfa.harvard.edu [Department of Physics, Harvard University, 17 Oxford Street, Cambridge, MA 02138, U.S.A. and Center for Astrophysics, Harvard University, 60 Garden Street, Cambridge, MA 02138 (United States)

    2009-06-01

    We introduce the real space correlation function of B-mode polarization of the cosmic microwave background (CMB) as a probe of superhorizon tensor perturbations created by inflation. By causality, any non-inflationary mechanism for gravitational wave production after reheating, like global phase transitions or cosmic strings, must have vanishing correlations for angular separations greater than the angle subtended by the particle horizon at recombination, i.e. θ ∼> 2°. Since ordinary B-modes are defined non-locally in terms of the Stokes parameters Q and U and therefore don't have to respect causality, special care is taken to define 'causal B-tilde -modes' for the analysis. We compute the real space B-tilde -mode correlation function for inflation and discuss its detectability on superhorizon scales where it provides an unambiguous test of inflationary gravitational waves. The correct identification of inflationary tensor modes is crucial since it relates directly to the energy scale of inflation. Wrongly associating tensor modes from causal seeds with inflation would imply an incorrect inference of the energy scale of inflation. We find that the superhorizon B-tilde -mode signal is above cosmic variance for the angular range 2° < θ < 4° and is therefore in principle detectable. In practice, the signal will be challenging to measure since it requires accurately resolving the recombination peak of the B-mode power spectrum. However, a future CMB satellite (CMBPol), with noise level Δ{sub P} ≅ 1μK-arcmin and sufficient resolution to efficiently correct for lensing-induced B-modes, should be able to detect the signal at more than 3σ if the tensor-to-scalar ratio isn't smaller than r ≅ 0.01.

  19. Tensor Interaction Effect in Dibaryon

    Institute of Scientific and Technical Information of China (English)

    CHEN Ling-Zhi; PANG Hou-Rong; PING Jia-Lun; WANG Fan

    2005-01-01

    The gluon and Goldstone boson induced tensor interaction effect on the dibaryon mass and the D-wave decay width has been studied in the quark delocalization, color screening model. The effective S-D wave transition interactions induced by gluon and Goldstone boson exchanges decrease quickly as the increasing of the channel strangeness. The K and η meson tensor contribution is negligible in this model. No six-quark state in the light flavor world can become a bound one by the help of these tensor interactions except the deuteron. The partial D-wave decay width of Ijp = 1/2 2+NΩ state to spin 0, 1 ∧([1]) final state is 20.7 keV and 63.1 keV respectively. It is a very narrow dibaryon resonance and might be detected in the relativistic heavy ion reaction by the existing RHIC detectors through the reconstruction of the ∧([1]) vertex mass and the future COMPAS detector at CERN and FAIR project in Germany.

  20. Application of diffusion tensor imaging in neurosurgery; Anwendung der Diffusions-Tensor-Bildgebung in der Neurochirurgie

    Energy Technology Data Exchange (ETDEWEB)

    Saur, R. [Sektion fuer Experimentelle Kernspinresonanz des ZNS, Abt. Neuroradiologie, Universitaetsklinikum Tuebingen (Germany); Augenklinik des Universitaetsklinikums Tuebingen (Germany); Klinik fuer Psychiatrie und Psychotherapie des Universitaetsklinikums Tuebingen (Germany); Gharabaghi, A. [Klinik fuer Neurochirurgie des Universitaetsklinikums Tuebingen (Germany); Erb, M. [Sektion fuer Experimentelle Kernspinresonanz des ZNS, Abt. Neuroradiologie, Universitaetsklinikum Tuebingen (Germany)

    2007-07-01

    Knowledge about integrity and location of fibre tracts arising from eloquent cortical areas is important to plan neurosurgical interventions and to allow maximization of resection of pathological tissue while preserving vital white matter tracts. Diffusion Tensor Imaging (DTI) is so far the only method to get preoperatively an impression of the individual complexity of nerve bundles. Thereby nerve fibres are not mapped directly. They are derived indirectly by analysis of the directional distribution of diffusion of water molecules which is influenced mainly by large fibre tracts. From acquisition to reconstruction and visualisation of the fibre tracts many representational stages and working steps have to be passed. Exact knowledge about problems of Diffusion Imaging is important for interpretation of the results. Particularly, brain tumor edema, intraoperative brain shift, MR-artefacts and limitations of the mathematical models and algorithms challenge DTI-developers and applicants. (orig.)

  1. Sparse alignment for robust tensor learning.

    Science.gov (United States)

    Lai, Zhihui; Wong, Wai Keung; Xu, Yong; Zhao, Cairong; Sun, Mingming

    2014-10-01

    Multilinear/tensor extensions of manifold learning based algorithms have been widely used in computer vision and pattern recognition. This paper first provides a systematic analysis of the multilinear extensions for the most popular methods by using alignment techniques, thereby obtaining a general tensor alignment framework. From this framework, it is easy to show that the manifold learning based tensor learning methods are intrinsically different from the alignment techniques. Based on the alignment framework, a robust tensor learning method called sparse tensor alignment (STA) is then proposed for unsupervised tensor feature extraction. Different from the existing tensor learning methods, L1- and L2-norms are introduced to enhance the robustness in the alignment step of the STA. The advantage of the proposed technique is that the difficulty in selecting the size of the local neighborhood can be avoided in the manifold learning based tensor feature extraction algorithms. Although STA is an unsupervised learning method, the sparsity encodes the discriminative information in the alignment step and provides the robustness of STA. Extensive experiments on the well-known image databases as well as action and hand gesture databases by encoding object images as tensors demonstrate that the proposed STA algorithm gives the most competitive performance when compared with the tensor-based unsupervised learning methods.

  2. Origin of the chemical shift in X-ray absorption near-edge spectroscopy at the Mn K-Edge in manganese oxide compounds

    NARCIS (Netherlands)

    de Vries, AH; Hozoi, L; Broer, R; Broer-Braam, H.B.

    2003-01-01

    The absorption edge in Mn K-edge X-ray absorption spectra of manganese oxide compounds shows a shift of several electronvolts in going from MnO through LaMnO3 to CaMnO3. On the other hand, in X-ray photoelectron spectra much smaller shifts are observed. To identify the mechanisms that cause the obse

  3. (1) H NMR Spectra. Part 28: Proton chemical shifts and couplings in three-membered rings. A ring current model for cyclopropane and a novel dihedral angle dependence for (3) J(HH) couplings involving the epoxy proton.

    Science.gov (United States)

    Abraham, Raymond J; Leonard, Paul; Tormena, Cláudio F

    2012-04-01

    The (1) H chemical shifts of selected three-membered ring compounds in CDCl(3) solvent were obtained. This allowed the determination of the substituent chemical shifts of the substituents in the three-membered rings and the long-range effect of these rings on the distant protons. The substituent chemical shifts of common substituents in the cyclopropane ring differ considerably from the same substituents in acyclic fragments and in cyclohexane and were modelled in terms of a three-bond (γ)-effect. For long-range protons (more than three bonds removed), the substituent effects of the cyclopropane ring were analysed in terms of the cyclopropane magnetic anisotropy and steric effect. The cyclopropane magnetic anisotropy (ring current) shift was modelled by (a) a single equivalent dipole perpendicular to and at the centre of the cyclopropane ring and (b) by three identical equivalent dipoles perpendicular to the ring placed at each carbon atom. Model (b) gave a more accurate description of the (1) H chemical shifts and was the selected model. After parameterization, the overall root mean square error for the dataset of 289 entries was 0.068 ppm. The anisotropic effects are significant for the cyclopropane protons (ca 1 ppm) but decrease rapidly with distance. The heterocyclic rings of oxirane, thiirane and aziridine do not possess a ring current. (3) J(HH) couplings of the epoxy ring proton with side-chain protons were obtained and shown to be dependent on both the H-C-C-H and H-C-C-O orientations. Both density functional theory calculations and a simple Karplus-type equation gave general agreement with the observed couplings (root mean square error 0.5 Hz over a 10-Hz range).

  4. Derivatives on the isotropic tensor functions

    Institute of Scientific and Technical Information of China (English)

    DUI; Guansuo; WANG; Zhengdao; JIN; Ming

    2006-01-01

    The derivative of the isotropic tensor function plays an important part in continuum mechanics and computational mechanics, and also it is still an opening problem. By means of a scalar response function and solving a tensor equation, this problem is well studied. A compact explicit expression for the derivative of the isotropic tensor function is presented, which is valid for both distinct and repeated eigenvalue cases. Throughout the analysis, the formulation holds for general isotropic tensor functions without need to solve eigenvector problems or determine coefficients. On the theoretical side, a very simple solution of a tensor equation is obtained. As an application to continuum mechanics, a base-free expression for the Hill's strain rate is given, which is more compact than the existent results. Finally, with an example we compute the derivative of an exponent tensor function. And the efficiency of the present formulations is demonstrated.

  5. Tensor eigenvalues and entanglement of symmetric states

    Science.gov (United States)

    Bohnet-Waldraff, F.; Braun, D.; Giraud, O.

    2016-10-01

    Tensor eigenvalues and eigenvectors have been introduced in the recent mathematical literature as a generalization of the usual matrix eigenvalues and eigenvectors. We apply this formalism to a tensor that describes a multipartite symmetric state or a spin state, and we investigate to what extent the corresponding tensor eigenvalues contain information about the multipartite entanglement (or, equivalently, the quantumness) of the state. This extends previous results connecting entanglement to spectral properties related to the state. We show that if the smallest tensor eigenvalue is negative, the state is detected as entangled. While for spin-1 states the positivity of the smallest tensor eigenvalue is equivalent to separability, we show that for higher values of the angular momentum there is a correlation between entanglement and the value of the smallest tensor eigenvalue.

  6. Killing tensors in pp-wave spacetimes

    Energy Technology Data Exchange (ETDEWEB)

    Keane, Aidan J [87 Carlton Place, Glasgow G5 9TD, Scotland (United Kingdom); Tupper, Brian O J, E-mail: aidan@countingthoughts.co, E-mail: bt32@rogers.co [Department of Mathematics and Statistics, University of New Brunswick, Fredericton, New Brunswick, E3B 5A3 (Canada)

    2010-12-21

    The formal solution of the second-order Killing tensor equations for the general pp-wave spacetime is given. The Killing tensor equations are integrated fully for some specific pp-wave spacetimes. In particular, the complete solution is given for the conformally flat plane wave spacetimes and we find that irreducible Killing tensors arise for specific classes. The maximum number of independent irreducible Killing tensors admitted by a conformally flat plane wave spacetime is shown to be six. It is shown that every pp-wave spacetime that admits an homothety will admit a Killing tensor of Koutras type and, with the exception of the singular scale-invariant plane wave spacetimes, this Killing tensor is irreducible.

  7. Reconstruction of convex bodies from surface tensors

    DEFF Research Database (Denmark)

    Kousholt, Astrid; Kiderlen, Markus

    The set of all surface tensors of a convex body K (Minkowski tensors derived from the surface area measure of K) determine K up to translation, and hereby, the surface tensors of K contain all information on the shape of K. Here, shape means the equivalence class of all convex bodies...... that are translates of each other. An algorithm for reconstructing an unknown convex body in R 2 from its surface tensors up to a certain rank is presented. Using the reconstruction algorithm, the shape of an unknown convex body can be approximated when only a finite number s of surface tensors are available....... The output of the reconstruction algorithm is a polytope P, where the surface tensors of P and K are identical up to rank s. We establish a stability result based on a generalization of Wirtinger’s inequality that shows that for large s, two convex bodies are close in shape when they have identical surface...

  8. Tensor Effect on Bubble Nuclei

    Institute of Scientific and Technical Information of China (English)

    WANG Yan-Zhao; GU Jian-Zhong; ZHANG Xi-Zhen; DONG Jian-Min

    2011-01-01

    In the framework of the Hartree-Fock-Bogoliubov (HFB) approach with Skyrme interactions SLy5+T, SLy5+Tw and several sets of TIJ parametrizations, I.e. The Skyrme interaction parametrizations including the tensor terms, the proton density distribution in 34Si and 46Ar nuclei is calculated with and without the tensor force. It is shown that the bubble effect in 34Si does not depend a great deal on the Skyrme parametrization and the proton density distribution in 34Si is hardly influenced by the tensor force. As to 46Ar, the SLy5+Tw parametrization favors the formation of the bubble structure due to the inversion between the 2s1/2 and 1d3/2 orbits (2s1/2-ld3/2 inversion). The inversion mechanism induced by the SLy5+Tw interaction is analyzed based on the proton single-particle spectra obtained from the SLy5 and SLy5+Tw interactions as well as the wave functions of the 2s1/2 and 1d3/2 states.%In the framework of the Hartree-Fock-Bogoliubov (HFB) approach with Skyrme interactions SLy5+ T,SLy5+ Tω and several sets of TIJ parametrizations,i.e.the Skyrme interaction pararmetrizations including the tensor terms,the proton density distribution in 34Si and 46 Ar nuclei is calculated with and without the tensor force.It is shown that the bubble effect in 34Si does not depend a great deal on the Skyrme parametrization and the proton density distribution in 34Si is hardly influenced by the tensor force.As to 46Ar,the SLy5+ Tω parametrization favors the formation of the bubble structure due to the inversion between the 2s1/2 and 1d3/2 orbits (2s1/2-1d3/2 inversion).The inversion mechanism induced by the SLy5+ Tω interaction is analyzed based on the proton single-particle spectra obtained from the SLy5 and SLy5+ Tω interactions as well as the wave functions of the 2s1/2 and 1d3/2 states.The study of exotic nuclear structures has been a hot topic in nuclear physics.[1-4] Exotic nuclei are unstabile,superheavy nuclei,halo nuclei and so forth,whose structures are quite different

  9. Hard Exclusive Production of Tensor Mesons

    CERN Document Server

    Braun, V M

    2001-01-01

    We point out that hard exclusive production of tensor mesons $f_2(1270)$ with helicity $\\lambda=\\pm 2$ is dominated by the gluon component in the meson wave function and can be used to determine gluon admixture in tensor mesons in a theoretically clean manner. We present a detailed analysis of the tensor meson distribution amplitudes and calculate the transition form factor $\\gamma+\\gamma^*\\to f_2(1270)$ for one real and one virtual photon.

  10. The Topology of Symmetric Tensor Fields

    Science.gov (United States)

    Levin, Yingmei; Batra, Rajesh; Hesselink, Lambertus; Levy, Yuval

    1997-01-01

    Combinatorial topology, also known as "rubber sheet geometry", has extensive applications in geometry and analysis, many of which result from connections with the theory of differential equations. A link between topology and differential equations is vector fields. Recent developments in scientific visualization have shown that vector fields also play an important role in the analysis of second-order tensor fields. A second-order tensor field can be transformed into its eigensystem, namely, eigenvalues and their associated eigenvectors without loss of information content. Eigenvectors behave in a similar fashion to ordinary vectors with even simpler topological structures due to their sign indeterminacy. Incorporating information about eigenvectors and eigenvalues in a display technique known as hyperstreamlines reveals the structure of a tensor field. The simplify and often complex tensor field and to capture its important features, the tensor is decomposed into an isotopic tensor and a deviator. A tensor field and its deviator share the same set of eigenvectors, and therefore they have a similar topological structure. A a deviator determines the properties of a tensor field, while the isotopic part provides a uniform bias. Degenerate points are basic constituents of tensor fields. In 2-D tensor fields, there are only two types of degenerate points; while in 3-D, the degenerate points can be characterized in a Q'-R' plane. Compressible and incompressible flows share similar topological feature due to the similarity of their deviators. In the case of the deformation tensor, the singularities of its deviator represent the area of vortex core in the field. In turbulent flows, the similarities and differences of the topology of the deformation and the Reynolds stress tensors reveal that the basic addie-viscosity assuptions have their validity in turbulence modeling under certain conditions.

  11. Utility of chemical-shift MR imaging in detecting small amounts of fat in extrahepatic abdominal tumors; Utilidad de la tecnica de desplazamiento quimico den RM para la deteccion de pequenas cantidades de grasa en tumores abdominales extrahepaticos

    Energy Technology Data Exchange (ETDEWEB)

    Martin, J.; Falco, J.; Puig, J.; Donoso, L. [Unidad de Diagnostico por Imagen de Alta Tecnologia (UDIAT). Sabadell (Spain)

    1999-07-01

    To determine the utility of the chemical shift technique in magnetic resonance imaging (MRI) to confirm small amounts of fat in extrahepatic intraabdominal tumours. 7 extrahepatic abdominal tumours that are suspected to have fat as seen in the axial computed tomography (TC) are analysed retrospectively. In order to confirm the fat content, the chemical displacement technique with gradient echo sequences (GE) in phase (P) and in opposite phase (OP) was used with MRI 1 T equipment. The tumours corresponded to renal angiomyolipoma (AML) (n=4), intraperitoneal liposarcoma (n=1), retroperitoneal liposarcoma (n=1) and intraabdominal extramedular hematopoiesis (n=1). To confirm the existence of fat in the tumours, we used a quantitative percentage variation parameter of the intensity of the signals (VIS) between the images in P and OP, according to the formula: IS{sub (}p)-IS({sub o}p)x100/IS{sub (}op), where IS is the intensity of the signal. The chemical shift technique showed fat in the seven tumours. Upon visual inspection, all the tumoral areas that were suspected to have fat showed a notable difference in the signal intensity, being hypointense in OP and hyperintense in P. In these areas the average VIS percentage was 170% while in the rest of the tumour the average VIS percentage was 3%. The chemical shift technique with RG sequences can be easily used in MRI equipment and allows us to confirm if a specific abdominal tumour has fat, even if there is only a small quantity. (Author) 13 refs.

  12. Dirac tensor with heavy photon

    Energy Technology Data Exchange (ETDEWEB)

    Bytev, V.V.; Kuraev, E.A. [Joint Institute of Nuclear Research, Moscow (Russian Federation). Bogoliubov Lab. of Theoretical Physics; Scherbakova, E.S. [Hamburg Univ. (Germany). 1. Inst. fuer Theoretische Physik

    2012-01-15

    For the large-angles hard photon emission by initial leptons in process of high energy annihilation of e{sup +}e{sup -} {yields} to hadrons the Dirac tensor is obtained, taking into account the lowest order radiative corrections. The case of large-angles emission of two hard photons by initial leptons is considered. This result is being completed by the kinematics case of collinear hard photons emission as well as soft virtual and real photons and can be used for construction of Monte-Carlo generators. (orig.)

  13. Tensor power spectrum and disformal transformations

    CERN Document Server

    Fumagalli, Jacopo; Postma, Marieke

    2016-01-01

    In a general effective theory description of inflation a disformal transformation can be used to set the tensor sound speed to one. After the transformation, the tensor power spectrum then automatically only depends on the Hubble parameter. We show that this disformal transformation, however, is nothing else than a change of units. It is a very useful tool for simplifying and interpreting computations, but it cannot change any physics. While the apparent parametrical dependence of the tensor power spectrum does change under a disformal transformation, the physics described is frame invariant. We further illustrate the frame invariance of the tensor power spectrum by writing it exclusively in terms of separately invariant quantities.

  14. A uniform parameterization of moment tensors

    Science.gov (United States)

    Tape, C.; Tape, W.

    2015-12-01

    A moment tensor is a 3 x 3 symmetric matrix that expresses an earthquake source. We construct a parameterization of the five-dimensional space of all moment tensors of unit norm. The coordinates associated with the parameterization are closely related to moment tensor orientations and source types. The parameterization is uniform, in the sense that equal volumes in the coordinate domain of the parameterization correspond to equal volumes of moment tensors. Uniformly distributed points in the coordinate domain therefore give uniformly distributed moment tensors. A cartesian grid in the coordinate domain can be used to search efficiently over moment tensors. We find that uniformly distributed moment tensors have uniformly distributed orientations (eigenframes), but that their source types (eigenvalue triples) are distributed so as to favor double couples. An appropriate choice of a priori moment tensor probability is a prerequisite for parameter estimation. As a seemingly sensible choice, we consider the homogeneous probability, in which equal volumes of moment tensors are equally likely. We believe that it will lead to improved characterization of source processes.

  15. Reconstruction of convex bodies from surface tensors

    DEFF Research Database (Denmark)

    Kousholt, Astrid; Kiderlen, Markus

    2016-01-01

    We present two algorithms for reconstruction of the shape of convex bodies in the two-dimensional Euclidean space. The first reconstruction algorithm requires knowledge of the exact surface tensors of a convex body up to rank s for some natural number s. When only measurements subject to noise...... of surface tensors are available for reconstruction, we recommend to use certain values of the surface tensors, namely harmonic intrinsic volumes instead of the surface tensors evaluated at the standard basis. The second algorithm we present is based on harmonic intrinsic volumes and allows for noisy...

  16. CHEMICALS

    CERN Multimedia

    Medical Service

    2002-01-01

    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or service.medical@cern.ch Chemistry Service : TIS-GS-GC : 78546

  17. Worldline approach to vector and antisymmetric tensor fields II

    Science.gov (United States)

    Bastianelli, Fiorenzo; Benincasa, Paolo; Giombi, Simone

    2005-10-01

    We extend the worldline description of vector and antisymmetric tensor fields coupled to gravity to the massive case. In particular, we derive a worldline path integral representation for the one-loop effective action of a massive antisymmetric tensor field of rank p (a massive p-form) whose dynamics is dictated by a standard Proca-like lagrangian coupled to a background metric. This effective action can be computed in a proper time expansion to obtain the corresponding Seeley-DeWitt coefficients a0, a1, a2. The worldline approach immediately shows that these coefficients are derived from the massless ones by the simple shift D→D+1, where D is the spacetime dimension. Also, the worldline representation makes it simple to derive exact duality relations. Finally, we use such a representation to calculate the one-loop contribution to the graviton self-energy due to both massless and massive antisymmetric tensor fields of arbitrary rank, generalizing results already known for the massless spin 1 field (the photon).

  18. Worldline approach to vector and antisymmetric tensor fields II

    Energy Technology Data Exchange (ETDEWEB)

    Bastianelli, Fiorenzo [Dipartimento di Fisica, Universita di Bologna (Italy); INFN, Sezione di Bologna, Via Irnerio 46, I-40126 Bologna (Italy); Benincasa, Paolo [Department of Applied Mathematics, University of Western Ontario, Middlesex College, London, ON, N6A 5B7 (Canada); Giombi, Simone [C.N. Yang Institute for Theoretical Physics, State University of New York at Stony Brook, Stony Brook, NY 11794-3840 (United States)

    2005-10-15

    We extend the worldline description of vector and antisymmetric tensor fields coupled to gravity to the massive case. In particular, we derive a worldline path integral representation for the one-loop effective action of a massive antisymmetric tensor field of rank p (a massive p-form) whose dynamics is dictated by a standard Proca-like lagrangian coupled to a background metric. This effective action can be computed in a proper time expansion to obtain the corresponding Seeley-DeWitt coefficients a{sub 0}, a{sub 1}, a{sub 2}. The worldline approach immediately shows that these coefficients are derived from the massless ones by the simple shift D{yields}D+1, where D is the spacetime dimension. Also, the worldline representation makes it simple to derive exact duality relations. Finally, we use such a representation to calculate the one-loop contribution to the graviton self-energy due to both massless and massive antisymmetric tensor fields of arbitrary rank, generalizing results already known for the massless spin 1 field (the photon)

  19. Worldline approach to vector and antisymmetric tensor fields II

    CERN Document Server

    Bastianelli, F; Giombi, S; Bastianelli, Fiorenzo; Benincasa, Paolo; Giombi, Simone

    2005-01-01

    We extend the worldline description of vector and antisymmetric tensor fields coupled to gravity to the massive case. In particular, we derive a worldline path integral representation for the one-loop effective action of a massive antisymmetric tensor field of rank p (a massive p-form) whose dynamics is dictated by a standard Proca-like lagrangian coupled to a background metric. This effective action can be computed in a proper time expansion to obtain the corresponding Seeley-DeWitt coefficients a0, a1, a2. The worldline approach immediately shows that these coefficients are derived from the massless ones by the simple shift D -> D+1, where D is the spacetime dimension. Also, the worldline representation makes it simple to derive exact duality relations. Finally, we use such a representation to calculate the one-loop contribution to the graviton self-energy due to both massless and massive antisymmetric tensor fields of arbitrary rank, generalizing results already known for the massless spin 1 field (the pho...

  20. Double-echo gradient chemical shift MR imaging fails to differentiate minimal fat renal angiomyolipomas from other homogeneous solid renal tumors

    Energy Technology Data Exchange (ETDEWEB)

    Ferré, R., E-mail: kn638@yahoo.fr [Department of Radiology, Necker Hospital, 149 rue de Sèvres, 75730 Paris (France); Cornelis, F. [Department of Radiology, Pellegrin Hospital, Place Amélie Raba Léon, 33076 Bordeaux (France); Verkarre, V. [Department of Pathology, Necker Hospital, 149 rue de Sèvres, 75730 Paris (France); Eiss, D.; Correas, J.M. [Department of Radiology, Necker Hospital, 149 rue de Sèvres, 75730 Paris (France); Grenier, N. [Department of Radiology, Pellegrin Hospital, Place Amélie Raba Léon, 33076 Bordeaux (France); Hélénon, O. [Department of Radiology, Necker Hospital, 149 rue de Sèvres, 75730 Paris (France)

    2015-03-15

    Highlights: •Diagnosis of AMLs with minimal fat (mfAMLs) is still challenging with MRI. •Drop of signal on opposed-phase MR imaging is not specific of mfAMLs. •Double-echo gradient-echo sequences cannot accurately differentiate renal mfAMLs from other renal tumors. -- Abstract: Objectives: The purpose of this retrospective study was to evaluate the diagnostic performance of double-echo gradient chemical shift (GRE) magnetic resonance (MR) imaging for the differentiation of angiomyolipomas with minimal fat (mfAML) from other homogeneous solid renal tumors. Methods: Between 2005 and 2010 in two institutions, all histologically proven homogenous solid renal tumors imaged with computed tomography and MR imaging, including GRE sequences, have been retrospectively selected. A total of 118 patients (mean age: 61 years; range: 20–87) with 119 tumors were included. Two readers measured independently the signal intensity (SI) on GRE images and calculated SI index (SII) and tumor-to-spleen ratio (TSR) on in-phase and opposed-phase images. Intra- and interreader agreement was obtained. Cut-off values were derived from the receiver operating characteristic (ROC) curve analysis. Results: Twelve mfAMLs in 11 patients were identified (mean size: 2.8 cm; range: 1.2–3.5), and 107 non-AML tumors (3.2 cm; 1–7.8) in 107 patients. The intraobserver reproducibility of SII and TSR was excellent with an intraclass correlation coefficient equal to 0.99 [0.98–0.99]. The coefficient of correlation between the readers was 0.99. The mean values of TSR for mfAMLs and non-mfAMLs were −7.0 ± 22.8 versus −8.2 ± 21.2 for reader 1 and −6.7 ± 22.8 versus −8.4 ± 20.9 for reader 2 respectively. No significant difference was noticed between the two groups for SII (p = 0.98) and TSR (p = 0.86). Only 1 out of 12 mfAMLs and 11 of 107 non-AML tumors presented with a TSR inferior to −30% (p = 0.83). Conclusion: In a routine practice, GRE sequences cannot be a confident tool to

  1. Synthesis, NMR spectroscopic characterization and structure of a divinyldisilazane-(triphenylphosphine)platinum(0) complex: observation of isotope-induced chemical shifts (1)Δ(12/13)C((195)Pt).

    Science.gov (United States)

    Wrackmeyer, Bernd; Klimkina, Elena V; Schmalz, Thomas; Milius, Wolfgang

    2013-05-01

    Tetramethyldivinyldisilazane-(triphenylphosphine)platinum(0) was prepared, characterized in solid state by X-ray crystallography and in solution by multinuclear magnetic resonance spectroscopy ((1)H, (13)C, (15)N, (29)Si, (31)P and (195)Pt NMR). Numerous signs of spin-spin coupling constants were determined by two-dimensional heteronuclear shift correlations (HETCOR) and two-dimensional (1)H/(1)H COSY experiments. Isotope-induced chemical shifts (1)Δ(12/13)C((195)Pt) were measured from (195)Pt NMR spectra of the title compound as well as of other Pt(0), Pt(II) and Pt(IV) compounds for comparison. In contrast to other heavy nuclei such as (199)Hg or (207)Pb, the "normal" shifts of the heavy isotopomers to low frequencies are found, covering a range of >500 ppb.

  2. Groupoid normalizers of tensor products

    CERN Document Server

    Fang, Junsheng; White, Stuart A; Wiggins, Alan D

    2008-01-01

    We consider an inclusion $B\\subseteq M$ of finite von Neumann algebras satisfying $B'\\cap M\\subseteq B$. A partial isometry $v\\in M$ is called a groupoid normalizer if $vBv^*, v^*Bv\\subseteq B$. Given two such inclusions $B_i\\subseteq M_i$, $i=1,2$, we find approximations to the groupoid normalizers of $B_1 \\vnotimes B_2$ in $M_1\\vnotimes M_2$, from which we deduce that the von Neumann algebra generated by the groupoid normalizers of the tensor product is equal to the tensor product of the von Neumann algebras generated by the groupoid normalizers. Examples are given to show that this can fail without the hypothesis $B_i'\\cap M_i\\subseteq B_i$, $i=1,2$. We also prove a parallel result where the groupoid normalizers are replaced by the intertwiners, those partial isometries $v\\in M$ satisfying $vBv^*\\subseteq B$ and $v^*v, vv^*\\in B$.

  3. Effects of strain on Goos-Haenchen-like shifts of graphene

    Energy Technology Data Exchange (ETDEWEB)

    Cao Zhenzhou, E-mail: zhenzhoucao@hotmail.com [College of Electronics and Information, South-Central University for Nationalities, Wuhan 430074 (China); Cheng Yanfu, E-mail: chengyf@mail.scuec.edu.cn [College of Electronics and Information, South-Central University for Nationalities, Wuhan 430074 (China); Li Guanqiang [Faculty of Science, Shanxi University of Science and Technology, Xian 710021 (China)

    2012-11-01

    We have studied the Goos-Haenchen-like (GHL) shifts for massless Dirac electrons passing across a potential barrier in strained graphene. The analytical solutions of the transmission coefficient and the GHL shifts are obtained. The GHL shifts as the function of the strain tensor and direction, the incidence angle and the barrier's width are discussed. We also explore how critical angles change as the strain tensor and incidence electron energy change. Finally, we make a proposal of experimental measurement of the GHL shifts. The study of the GHL shifts will make for applications in graphene-based nano-electronics.

  4. Data fusion in metabolomics using coupled matrix and tensor factorizations

    DEFF Research Database (Denmark)

    Evrim, Acar Ataman; Bro, Rasmus; Smilde, Age Klaas

    2015-01-01

    With a goal of identifying biomarkers/patterns related to certain conditions or diseases, metabolomics focuses on the detection of chemical substances in biological samples such as urine and blood using a number of analytical techniques, including nuclear magnetic resonance (NMR) spectroscopy...... vast amounts of data using different analytical methods, data fusion remains a challenging task, in particular, when the goal is to capture the underlying factors and use them for interpretation, e.g., for biomarker identification. Furthermore, many data fusion applications require joint analysis...... of heterogeneous (i.e., in the form of higher order tensors and matrices) data sets with shared/unshared factors. In order to jointly analyze such heterogeneous data sets, we formulate data fusion as a coupled matrix and tensor factorization (CMTF) problem, which has already proved useful in many data mining...

  5. 3D reconstruction of tensors and vectors

    Energy Technology Data Exchange (ETDEWEB)

    Defrise, Michel; Gullberg, Grant T.

    2005-02-17

    Here we have developed formulations for the reconstruction of 3D tensor fields from planar (Radon) and line-integral (X-ray) projections of 3D vector and tensor fields. Much of the motivation for this work is the potential application of MRI to perform diffusion tensor tomography. The goal is to develop a theory for the reconstruction of both Radon planar and X-ray or line-integral projections because of the flexibility of MRI to obtain both of these type of projections in 3D. The development presented here for the linear tensor tomography problem provides insight into the structure of the nonlinear MRI diffusion tensor inverse problem. A particular application of tensor imaging in MRI is the potential application of cardiac diffusion tensor tomography for determining in vivo cardiac fiber structure. One difficulty in the cardiac application is the motion of the heart. This presents a need for developing future theory for tensor tomography in a motion field. This means developing a better understanding of the MRI signal for diffusion processes in a deforming media. The techniques developed may allow the application of MRI tensor tomography for the study of structure of fiber tracts in the brain, atherosclerotic plaque, and spine in addition to fiber structure in the heart. However, the relations presented are also applicable to other fields in medical imaging such as diffraction tomography using ultrasound. The mathematics presented can also be extended to exponential Radon transform of tensor fields and to other geometric acquisitions such as cone beam tomography of tensor fields.

  6. Determination of pKa values of tenoxicam from 1H NMR chemical shifts and of oxicams from electrophoretic mobilities (CZE) with the aid of programs SQUAD and HYPNMR.

    Science.gov (United States)

    Rodríguez-Barrientos, Damaris; Rojas-Hernández, Alberto; Gutiérrez, Atilano; Moya-Hernández, Rosario; Gómez-Balderas, Rodolfo; Ramírez-Silva, María Teresa

    2009-12-15

    In this work it is explained, by the first time, the application of programs SQUAD and HYPNMR to refine equilibrium constant values through the fit of electrophoretic mobilities determined by capillary zone electrophoresis experiments, due to the mathematical isomorphism of UV-vis absorptivity coefficients, NMR chemical shifts and electrophoretic mobilities as a function of pH. Then, the pK(a) values of tenoxicam in H(2)O/DMSO 1:4 (v/v) have been obtained from (1)H NMR chemical shifts, as well as of oxicams in aqueous solution from electrophoretic mobilities determined by CZE, at 25 degrees C. These values are in very good agreement with those reported by spectrophotometric and potentiometric measurements.

  7. Lanthanide ion (III) complexes of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraaminophosphonate for dual biosensing of pH with chemical exchange saturation transfer (CEST) and biosensor imaging of redundant deviation in shifts (BIRDS).

    Science.gov (United States)

    Huang, Yuegao; Coman, Daniel; Ali, Meser M; Hyder, Fahmeed

    2015-01-01

    Relaxivity-based magnetic resonance of phosphonated ligands chelated with gadolinium (Gd(3+)) shows promise for pH imaging. However instead of monitoring the paramagnetic effect of lanthanide complexes on the relaxivity of water protons, biosensor (or molecular) imaging with magnetic resonance is also possible by detecting either the nonexchangeable or the exchangeable protons on the lanthanide complexes themselves. The nonexchangeable protons (e.g. -CHx, where 3 ≥ x ≥ 1) are detected using a three-dimensional chemical shift imaging method called biosensor imaging of redundant deviation in shifts (BIRDS), whereas the exchangeable protons (e.g. -OH or -NHy , where 2 ≥ y ≥ 1) are measured with chemical exchange saturation transfer (CEST) contrast. Here we tested the feasibility of BIRDS and CEST for pH imaging of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraaminophosphonate (DOTA-4AmP(8-)) chelated with thulium (Tm(3+) ) and ytterbium (Yb(3+)). BIRDS and CEST experiments show that both complexes are responsive to pH and temperature changes. Higher pH and temperature sensitivities are obtained with BIRDS for either complex when using the chemical shift difference between two proton resonances vs using the chemical shift of a single proton resonance, thereby eliminating the need to use water resonance as reference. While CEST contrast for both agents is linearly dependent on pH within a relatively large range (i.e. 6.3-7.9), much stronger CEST contrast is obtained with YbDOTA-4AmP(5-) than with TmDOTA-4AmP(5-). In addition, we demonstrate the prospect of using BIRDS to calibrate CEST as new platform for quantitative pH imaging.

  8. Power Shift

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    @@ "We are entering a new era of world history: the end of Western domination and the arrival of the Asian century. The question is: will Washington wake up to this reality?" This is the central premise of Kishore Mahbubani's provocative new book The New Asian Hemisphere: The Irresistible Shift of Global Power to the East.

  9. Tensor Network Quantum Virtual Machine (TNQVM)

    Energy Technology Data Exchange (ETDEWEB)

    2016-11-18

    There is a lack of state-of-the-art quantum computing simulation software that scales on heterogeneous systems like Titan. Tensor Network Quantum Virtual Machine (TNQVM) provides a quantum simulator that leverages a distributed network of GPUs to simulate quantum circuits in a manner that leverages recent results from tensor network theory.

  10. Tensor Products of Random Unitary Matrices

    CERN Document Server

    Tkocz, Tomasz; Kus, Marek; Zeitouni, Ofer; Zyczkowski, Karol

    2012-01-01

    Tensor products of M random unitary matrices of size N from the circular unitary ensemble are investigated. We show that the spectral statistics of the tensor product of random matrices becomes Poissonian if M=2, N become large or M become large and N=2.

  11. Bayesian regularization of diffusion tensor images

    DEFF Research Database (Denmark)

    Frandsen, Jesper; Hobolth, Asger; Østergaard, Leif;

    2007-01-01

    several directions. The measured diffusion coefficients and thereby the diffusion tensors are subject to noise, leading to possibly flawed representations of the three dimensional fibre bundles. In this paper we develop a Bayesian procedure for regularizing the diffusion tensor field, fully utilizing...

  12. Fabric Tensor Characterization of Tensor-Valued Directional Data: Solution, Accuracy, and Symmetrization

    Directory of Open Access Journals (Sweden)

    Kuang-dai Leng

    2012-01-01

    Full Text Available Fabric tensor has proved to be an effective tool statistically characterizing directional data in a smooth and frame-indifferent form. Directional data arising from microscopic physics and mechanics can be summed up as tensor-valued orientation distribution functions (ODFs. Two characterizations of the tensor-valued ODFs are proposed, using the asymmetric and symmetric fabric tensors respectively. The later proves to be nonconvergent and less accurate but still an available solution for where fabric tensors are required in full symmetry. Analytic solutions of the two types of fabric tensors characterizing centrosymmetric and anticentrosymmetric tensor-valued ODFs are presented in terms of orthogonal irreducible decompositions in both two- and three-dimensional (2D and 3D spaces. Accuracy analysis is performed on normally distributed random ODFs to evaluate the approximation quality of the two characterizations, where fabric tensors of higher orders are employed. It is shown that the fitness is dominated by the dispersion degree of the original ODFs rather than the orders of fabric tensors. One application of tensor-valued ODF and fabric tensor in continuum damage mechanics is presented.

  13. On Lovelock analogs of the Riemann tensor

    Energy Technology Data Exchange (ETDEWEB)

    Camanho, Xian O. [Albert-Einstein-Institut, Max-Planck-Institut fuer Gravitationsphysik, Golm (Germany); Dadhich, Naresh [Jamia Millia Islamia, Centre for Theoretical Physics, New Delhi (India); Inter-University Centre for Astronomy and Astrophysics, Pune (India)

    2016-03-15

    It is possible to define an analog of the Riemann tensor for Nth order Lovelock gravity, its characterizing property being that the trace of its Bianchi derivative yields the corresponding analog of the Einstein tensor. Interestingly there exist two parallel but distinct such analogs and the main purpose of this note is to reconcile both formulations. In addition we will introduce a simple tensor identity and use it to show that any pure Lovelock vacuum in odd d = 2N + 1 dimensions is Lovelock flat, i.e. any vacuum solution of the theory has vanishing Lovelock-Riemann tensor. Further, in the presence of cosmological constant it is the Lovelock-Weyl tensor that vanishes. (orig.)

  14. Algebraically contractible topological tensor network states

    CERN Document Server

    Denny, S J; Jaksch, D; Clark, S R

    2011-01-01

    We adapt the bialgebra and Hopf relations to expose internal structure in the ground state of a Hamiltonian with $Z_2$ topological order. Its tensor network description allows for exact contraction through simple diagrammatic rewrite rules. The contraction property does not depend on specifics such as geometry, but rather originates from the non-trivial algebraic properties of the constituent tensors. We then generalise the resulting tensor network from a spin-half lattice to a class of exactly contractible states on spin-S degrees of freedom, yielding the most efficient tensor network description of finite Abelian lattice gauge theories. We gain a new perspective on these states as examples of two-dimensional quantum states with algebraically contractible tensor network representations. The introduction of local perturbations to the network is shown to reduce the von Neumann entropy of string-like regions, creating an unentangled sub-system within the bulk in a certain limit. We also show how perturbations l...

  15. Extended Nonnegative Tensor Factorisation Models for Musical Sound Source Separation

    Directory of Open Access Journals (Sweden)

    Derry FitzGerald

    2008-01-01

    Full Text Available Recently, shift-invariant tensor factorisation algorithms have been proposed for the purposes of sound source separation of pitched musical instruments. However, in practice, existing algorithms require the use of log-frequency spectrograms to allow shift invariance in frequency which causes problems when attempting to resynthesise the separated sources. Further, it is difficult to impose harmonicity constraints on the recovered basis functions. This paper proposes a new additive synthesis-based approach which allows the use of linear-frequency spectrograms as well as imposing strict harmonic constraints, resulting in an improved model. Further, these additional constraints allow the addition of a source filter model to the factorisation framework, and an extended model which is capable of separating mixtures of pitched and percussive instruments simultaneously.

  16. Interpretation of the Weyl Tensor

    CERN Document Server

    Hofmann, Stefan; Schneider, Robert

    2013-01-01

    According to folklore in general relativity, the Weyl tensor can be decomposed into parts corresponding to Newton-like, incoming- and outgoing wave-like field components. It is shown here that this interpretation cannot be applied to space-time geometries with cylindrical isometries. This is done by investigating some well-known exact solutions of Einstein's field equations with whole-cylindrical symmetry, for which the physical interpretation is very clear, but for which the standard Weyl interpretation would give contradictory results. For planar or spherical geometries, however, the standard interpretation works for both, static and dynamical space-times. It is argued that one reason for the failure in the cylindrical case is that for waves spreading in two spatial dimensions there is no local criterion to distinguish incoming and outgoing waves already at the linear level. It turns out that Thorne's local energy notion, subject to certain qualifications, provides an efficient diagnostic tool to extract th...

  17. Shifting entanglement from states to observables

    Energy Technology Data Exchange (ETDEWEB)

    Ranade, Kedar [Institut fuer Quantenphysik, Universitaet Ulm, 89069 Ulm (Germany); Harshman, Nathan [Department of Physics, American University, Washington DC (United States); Institut fuer Quantenphysik, Universitaet Ulm, 89069 Ulm (Germany)

    2011-07-01

    We illustrate that for any pure state on a finite-dimensional Hilbert space we can construct observables that induce a tensor product structure such that the amount of entanglement of the state may take arbitrary values. In particular, we provide an example of how to construct observables on a d-dimensional system such that an arbitrary known pure state can be treated as maximally entangled. In effect, we show how entanglement properties can be shifted from states to observables.

  18. Pulse EPR-enabled interpretation of scarce pseudocontact shifts induced by lanthanide binding tags

    Energy Technology Data Exchange (ETDEWEB)

    Abdelkader, Elwy H.; Yao, Xuejun [Australian National University, Research School of Chemistry (Australia); Feintuch, Akiva [Weizmann Institute of Science, Department of Chemical Physics (Israel); Adams, Luke A.; Aurelio, Luigi; Graham, Bim [Monash University, Monash Institute of Pharmaceutical Sciences (Australia); Goldfarb, Daniella [Weizmann Institute of Science, Department of Chemical Physics (Israel); Otting, Gottfried, E-mail: gottfried.otting@anu.edu.au [Australian National University, Research School of Chemistry (Australia)

    2016-01-15

    Pseudocontact shifts (PCS) induced by tags loaded with paramagnetic lanthanide ions provide powerful long-range structure information, provided the location of the metal ion relative to the target protein is known. Usually, the metal position is determined by fitting the magnetic susceptibility anisotropy (Δχ) tensor to the 3D structure of the protein in an 8-parameter fit, which requires a large set of PCSs to be reliable. In an alternative approach, we used multiple Gd{sup 3+}-Gd{sup 3+} distances measured by double electron–electron resonance (DEER) experiments to define the metal position, allowing Δχ-tensor determinations from more robust 5-parameter fits that can be performed with a relatively sparse set of PCSs. Using this approach with the 32 kDa E. coli aspartate/glutamate binding protein (DEBP), we demonstrate a structural transition between substrate-bound and substrate-free DEBP, supported by PCSs generated by C3-Tm{sup 3+} and C3-Tb{sup 3+} tags attached to a genetically encoded p-azidophenylalanine residue. The significance of small PCSs was magnified by considering the difference between the chemical shifts measured with Tb{sup 3+} and Tm{sup 3+} rather than involving a diamagnetic reference. The integrative sparse data approach developed in this work makes poorly soluble proteins of limited stability amenable to structural studies in solution, without having to rely on cysteine mutations for tag attachment.

  19. Prediction of (195) Pt NMR chemical shifts of dissolution products of H2 [Pt(OH)6 ] in nitric acid solutions by DFT methods: how important are the counter-ion effects?

    Science.gov (United States)

    Tsipis, Athanassios C; Karapetsas, Ioannis N

    2016-08-01

    (195) Pt NMR chemical shifts of octahedral Pt(IV) complexes with general formula [Pt(NO3 )n (OH)6 - n ](2-) , [Pt(NO3 )n (OH2 )6 - n ](4 - n) (n = 1-6), and [Pt(NO3 )6 - n  - m (OH)m (OH2 )n ](-2 + n - m) formed by dissolution of platinic acid, H2 [Pt(OH)6 ], in aqueous nitric acid solutions are calculated employing density functional theory methods. Particularly, the gauge-including atomic orbitals (GIAO)-PBE0/segmented all-electron relativistically contracted-zeroth-order regular approximation (SARC-ZORA)(Pt) ∪ 6-31G(d,p)(E)/Polarizable Continuum Model computational protocol performs the best. Excellent second-order polynomial plots of δcalcd ((195) Pt) versus δexptl ((195) Pt) chemical shifts and δcalcd ((195) Pt) versus the natural atomic charge QPt are obtained. Despite of neglecting relativistic and spin orbit effects the good agreement of the calculated δ (195) Pt chemical shifts with experimental values is probably because of the fact that the contribution of relativistic and spin orbit effects to computed σ(iso) (195) Pt magnetic shielding of Pt(IV) coordination compounds is effectively cancelled in the computed δ (195) Pt chemical shifts, because the relativistic corrections are expected to be similar in the complexes and the proper reference standard used. To probe the counter-ion effects on the (195) Pt NMR chemical shifts of the anionic [Pt(NO3 )n (OH)6 - n ](2-) and cationic [Pt(NO3 )n (OH2 )6 - n ](4 - n) (n = 0-3) complexes we calculated the (195) Pt NMR chemical shifts of the neutral (PyH)2 [Pt(NO3 )n (OH)6 - n ] (n = 1-6; PyH = pyridinium cation, C5 H5 NH(+) ) and [Pt(NO3 )n (H2 O)6 - n ](NO3 )4 - n (n = 0-3) complexes. Counter-anion effects are very important for the accurate prediction of the (195) Pt NMR chemical shifts of the cationic [Pt(NO3 )n (OH2 )6 - n ](4 - n) complexes, while counter-cation effects are less important for the anionic [Pt(NO3 )n (OH)6

  20. About Advances in Tensor Data Denoising Methods

    Directory of Open Access Journals (Sweden)

    Salah Bourennane

    2008-10-01

    Full Text Available Tensor methods are of great interest since the development of multicomponent sensors. The acquired multicomponent data are represented by tensors, that is, multiway arrays. This paper presents advances on filtering methods to improve tensor data denoising. Channel-by-channel and multiway methods are presented. The first multiway method is based on the lower-rank (K1,…,KN truncation of the HOSVD. The second one consists of an extension of Wiener filtering to data tensors. When multiway tensor filtering is performed, the processed tensor is flattened along each mode successively, and singular value decomposition of the flattened matrix is performed. Data projection on the singular vectors associated with dominant singular values results in noise reduction. We propose a synthesis of crucial issues which were recently solved, that is, the estimation of the number of dominant singular vectors, the optimal choice of flattening directions, and the reduction of the computational load of multiway tensor filtering methods. The presented methods are compared through an application to a color image and a seismic signal, multiway Wiener filtering providing the best denoising results. We apply multiway Wiener filtering and its fast version to a hyperspectral image. The fast multiway filtering method is 29 times faster and yields very close denoising results.

  1. Fluid Shifts

    Science.gov (United States)

    Stenger, M. B.; Hargens, A. R.; Dulchavsky, S. A.; Arbeille, P.; Danielson, R. W.; Ebert, D. J.; Garcia, K. M.; Johnston, S. L.; Laurie, S. S.; Lee, S. M. C.; Liu, J.; Macias, B.; Martin, D. S.; Minkoff, L.; Ploutz-Snyder, R.; Ribeiro, L. C.; Sargsyan, A.; Smith, S. M.

    2017-01-01

    Introduction. NASA's Human Research Program is focused on addressing health risks associated with long-duration missions on the International Space Station (ISS) and future exploration-class missions beyond low Earth orbit. Visual acuity changes observed after short-duration missions were largely transient, but now more than 50 percent of ISS astronauts have experienced more profound, chronic changes with objective structural findings such as optic disc edema, globe flattening and choroidal folds. These structural and functional changes are referred to as the visual impairment and intracranial pressure (VIIP) syndrome. Development of VIIP symptoms may be related to elevated intracranial pressure (ICP) secondary to spaceflight-induced cephalad fluid shifts, but this hypothesis has not been tested. The purpose of this study is to characterize fluid distribution and compartmentalization associated with long-duration spaceflight and to determine if a relation exists with vision changes and other elements of the VIIP syndrome. We also seek to determine whether the magnitude of fluid shifts during spaceflight, as well as any VIIP-related effects of those shifts, are predicted by the crewmember's pre-flight status and responses to acute hemodynamic manipulations, specifically posture changes and lower body negative pressure. Methods. We will examine a variety of physiologic variables in 10 long-duration ISS crewmembers using the test conditions and timeline presented in the figure below. Measures include: (1) fluid compartmentalization (total body water by D2O, extracellular fluid by NaBr, intracellular fluid by calculation, plasma volume by CO rebreathe, interstitial fluid by calculation); (2) forehead/eyelids, tibia, and calcaneus tissue thickness (by ultrasound); (3) vascular dimensions by ultrasound (jugular veins, cerebral and carotid arteries, vertebral arteries and veins, portal vein); (4) vascular dynamics by MRI (head/neck blood flow, cerebrospinal fluid

  2. Surface tensor estimation from linear sections

    DEFF Research Database (Denmark)

    Kousholt, Astrid; Kiderlen, Markus; Hug, Daniel

    From Crofton's formula for Minkowski tensors we derive stereological estimators of translation invariant surface tensors of convex bodies in the n-dimensional Euclidean space. The estimators are based on one-dimensional linear sections. In a design based setting we suggest three types of estimators....... These are based on isotropic uniform random lines, vertical sections, and non-isotropic random lines, respectively. Further, we derive estimators of the specific surface tensors associated with a stationary process of convex particles in the model based setting....

  3. Tensor methods for large, sparse unconstrained optimization

    Energy Technology Data Exchange (ETDEWEB)

    Bouaricha, A.

    1996-11-01

    Tensor methods for unconstrained optimization were first introduced by Schnabel and Chow [SIAM J. Optimization, 1 (1991), pp. 293-315], who describe these methods for small to moderate size problems. This paper extends these methods to large, sparse unconstrained optimization problems. This requires an entirely new way of solving the tensor model that makes the methods suitable for solving large, sparse optimization problems efficiently. We present test results for sets of problems where the Hessian at the minimizer is nonsingular and where it is singular. These results show that tensor methods are significantly more efficient and more reliable than standard methods based on Newton`s method.

  4. Tensor network and a black hole

    Science.gov (United States)

    Matsueda, Hiroaki; Ishihara, Masafumi; Hashizume, Yoichiro

    2013-03-01

    A tensor-network variational formalism of thermofield dynamics is introduced. The formalism relates the original Hilbert space with its tilde space by a product of two copies of a tensor network. Then, their interface becomes an event horizon, and the logarithm of the tensor rank corresponds to the black hole entropy. Eventually, a multiscale entanglement renormalization ansatz reproduces an anti-de Sitter black hole at finite temperature. Our finding shows rich functionalities of multiscale entanglement renormalization ansatz as efficient graphical representation of AdS/CFT correspondence.

  5. Site-specific protein backbone and side-chain NMR chemical shift and relaxation analysis of human vinexin SH3 domain using a genetically encoded {sup 15}N/{sup 19}F-labeled unnatural amino acid

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Pan [National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); School of Life Science, University of Science and Technology of China, Hefei, Anhui 230026 (China); Xi, Zhaoyong; Wang, Hu [School of Chemistry, University of Science and Technology of China, Hefei, Anhui 230026 (China); Shi, Chaowei [National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China); School of Life Science, University of Science and Technology of China, Hefei, Anhui 230026 (China); Xiong, Ying, E-mail: yxiong73@ustc.edu.cn [School of Life Science, University of Science and Technology of China, Hefei, Anhui 230026 (China); Tian, Changlin, E-mail: cltian@ustc.edu.cn [National Laboratory for Physical Science at Microscale, University of Science and Technology of China, Hefei, Anhui 230026 (China)

    2010-11-19

    Research highlights: {yields} Chemical synthesis of {sup 15}N/{sup 19}F-trifluomethyl phenylalanine. {yields} Site-specific incorporation of {sup 15}N/{sup 19}F-trifluomethyl phenylalanine to SH3. {yields} Site-specific backbone and side chain chemical shift and relaxation analysis. {yields} Different internal motions at different sites of SH3 domain upon ligand binding. -- Abstract: SH3 is a ubiquitous domain mediating protein-protein interactions. Recent solution NMR structural studies have shown that a proline-rich peptide is capable of binding to the human vinexin SH3 domain. Here, an orthogonal amber tRNA/tRNA synthetase pair for {sup 15}N/{sup 19}F-trifluoromethyl-phenylalanine ({sup 15}N/{sup 19}F-tfmF) has been applied to achieve site-specific labeling of SH3 at three different sites. One-dimensional solution NMR spectra of backbone amide ({sup 15}N){sup 1}H and side-chain {sup 19}F were obtained for SH3 with three different site-specific labels. Site-specific backbone amide ({sup 15}N){sup 1}H and side-chain {sup 19}F chemical shift and relaxation analysis of SH3 in the absence or presence of a peptide ligand demonstrated different internal motions upon ligand binding at the three different sites. This site-specific NMR analysis might be very useful for studying large-sized proteins or protein complexes.

  6. Diffusion Tensor Imaging of Pedophilia.

    Science.gov (United States)

    Cantor, James M; Lafaille, Sophie; Soh, Debra W; Moayedi, Massieh; Mikulis, David J; Girard, Todd A

    2015-11-01

    Pedophilia is a principal motivator of child molestation, incurring great emotional and financial burdens on victims and society. Even among pedophiles who never commit any offense,the condition requires lifelong suppression and control. Previous comparison using voxel-based morphometry (VBM)of MR images from a large sample of pedophiles and controls revealed group differences in white matter. The present study therefore sought to verify and characterize white matter involvement using diffusion tensor imaging (DTI), which better captures the microstructure of white matter than does VBM. Pedophilics ex offenders (n=24) were compared with healthy, age-matched controls with no criminal record and no indication of pedophilia (n=32). White matter microstructure was analyzed with Tract-Based Spatial Statistics, and the trajectories of implicated fiber bundles were identified by probabilistic tractography. Groups showed significant, highly focused differences in DTI parameters which related to participants’ genital responses to sexual depictions of children, but not to measures of psychopathy or to childhood histories of physical abuse, sexual abuse, or neglect. Some previously reported gray matter differences were suggested under highly liberal statistical conditions (p(uncorrected)<.005), but did not survive ordinary statistical correction (whole brain per voxel false discovery rate of 5%). These results confirm that pedophilia is characterized by neuroanatomical differences in white matter microstructure, over and above any neural characteristics attributable to psychopathy and childhood adversity, which show neuroanatomic footprints of their own. Although some gray matter structures were implicated previously, only few have emerged reliably.

  7. Seamless warping of diffusion tensor fields

    DEFF Research Database (Denmark)

    Xu, Dongrong; Hao, Xuejun; Bansal, Ravi;

    2008-01-01

    To warp diffusion tensor fields accurately, tensors must be reoriented in the space to which the tensors are warped based on both the local deformation field and the orientation of the underlying fibers in the original image. Existing algorithms for warping tensors typically use forward mapping...... deformations in an attempt to ensure that the local deformations in the warped image remains true to the orientation of the underlying fibers; forward mapping, however, can also create "seams" or gaps and consequently artifacts in the warped image by failing to define accurately the voxels in the template...... space where the magnitude of the deformation is large (e.g., |Jacobian| > 1). Backward mapping, in contrast, defines voxels in the template space by mapping them back to locations in the original imaging space. Backward mapping allows every voxel in the template space to be defined without the creation...

  8. Unsupervised Tensor Mining for Big Data Practitioners.

    Science.gov (United States)

    Papalexakis, Evangelos E; Faloutsos, Christos

    2016-09-01

    Multiaspect data are ubiquitous in modern Big Data applications. For instance, different aspects of a social network are the different types of communication between people, the time stamp of each interaction, and the location associated to each individual. How can we jointly model all those aspects and leverage the additional information that they introduce to our analysis? Tensors, which are multidimensional extensions of matrices, are a principled and mathematically sound way of modeling such multiaspect data. In this article, our goal is to popularize tensors and tensor decompositions to Big Data practitioners by demonstrating their effectiveness, outlining challenges that pertain to their application in Big Data scenarios, and presenting our recent work that tackles those challenges. We view this work as a step toward a fully automated, unsupervised tensor mining tool that can be easily and broadly adopted by practitioners in academia and industry.

  9. Multipartite Entanglement in Stabilizer Tensor Networks

    CERN Document Server

    Nezami, Sepehr

    2016-01-01

    Tensor network models reproduce important structural features of holography, including the Ryu-Takayanagi formula for the entanglement entropy and quantum error correction in the entanglement wedge. In contrast, only little is known about their multipartite entanglement structure, which has been of considerable recent interest. In this work, we study random stabilizer tensor networks and show that here the tripartite entanglement question has a sharp answer: The average number of GHZ triples that can be extracted from a stabilizer tensor network is small, implying that the entanglement is predominantly bipartite. As a consequence, we obtain a new operational interpretation of the monogamy of the Ryu-Takayanagi mutual information and an entropic diagnostic for higher-partite entanglement. Our technical contributions include a spin model for evaluating the average GHZ content of stabilizer tensor networks and a novel formula for the third moment of random stabilizer states.

  10. Entangled scalar and tensor fluctuations during inflation

    Energy Technology Data Exchange (ETDEWEB)

    Collins, Hael; Vardanyan, Tereza [Department of Physics, Carnegie Mellon University,5000 Forbes Avenue, Pittsburgh, Pennsylvania (United States)

    2016-11-29

    We show how the choice of an inflationary state that entangles scalar and tensor fluctuations affects the angular two-point correlation functions of the T, E, and B modes of the cosmic microwave background. The propagators for a state starting with some general quadratic entanglement are solved exactly, leading to predictions for the primordial scalar-scalar, tensor-tensor, and scalar-tensor power spectra. These power spectra are expressed in terms of general functions that describe the entangling structure of the initial state relative to the standard Bunch-Davies vacuum. We illustrate how such a state would modify the angular correlations in the CMB with a simple example where the initial state is a small perturbation away from the Bunch-Davies state. Because the state breaks some of the rotational symmetries, the angular power spectra no longer need be strictly diagonal.

  11. A nonlinear theory of tensor distributions

    CERN Document Server

    Vickers, J A

    1998-01-01

    The coordinate invariant theory of generalised functions of Colombeau and Meril is reviewed and extended to enable the construction of multi-index generalised tensor functions whose transformation laws coincide with their counterparts in classical distribution theory.

  12. Quantum theory with bold operator tensors.

    Science.gov (United States)

    Hardy, Lucien

    2015-08-06

    In this paper, we present a formulation of quantum theory in terms of bold operator tensors. A circuit is built up of operations where an operation corresponds to a use of an apparatus. We associate collections of operator tensors (which together comprise a bold operator) with these apparatus uses. We give rules for combining bold operator tensors such that, for a circuit, they give a probability distribution over the possible outcomes. If we impose certain physicality constraints on the bold operator tensors, then we get exactly the quantum formalism. We provide both symbolic and diagrammatic ways to represent these calculations. This approach is manifestly covariant in that it does not require us to foliate the circuit into time steps and then evolve a state. Thus, the approach forms a natural starting point for an operational approach to quantum field theory.

  13. The Weyl tensor correlator in cosmological spacetimes

    CERN Document Server

    Fröb, Markus B

    2014-01-01

    We give a general expression for the Weyl tensor two-point function in a general Friedmann-Lema\\^itre-Robertson-Walker spacetime. We work in reduced phase space for the perturbations, i.e., quantize only the dynamical degrees of freedom without adding any gauge-fixing term. The general formula is illustrated by a calculation in slow-roll single-field inflation to first order in the slow-roll parameters $\\epsilon$ and $\\delta$, and the result is shown to have the correct de Sitter limit as $\\epsilon, \\delta \\to 0$. Furthermore, it is seen that the Weyl tensor correlation function does not suffer from infrared divergences, unlike the two-point functions of the metric and scalar field perturbations. Lastly, we show how to recover the usual tensor power spectrum from the Weyl tensor correlation function.

  14. Symbolic Tensor Calculus -- Functional and Dynamic Approach

    CERN Document Server

    Woszczyna, A; Czaja, W; Golda, Z A

    2016-01-01

    In this paper, we briefly discuss the dynamic and functional approach to computer symbolic tensor analysis. The ccgrg package for Wolfram Language/Mathematica is used to illustrate this approach. Some examples of applications are attached.

  15. Analysis of the tensor-tensor type scalar tetraquark states with QCD sum rules

    CERN Document Server

    Wang, Zhi-Gang

    2016-01-01

    In this article, we study the ground states and the first radial excited states of the tensor-tensor type scalar hidden-charm tetraquark states with the QCD sum rules. We separate the ground state contributions from the first radial excited state contributions unambiguously, and obtain the QCD sum rules for the ground states and the first radial excited states, respectively. Then we search for the Borel parameters and continuum threshold parameters according to four criteria and obtain the masses of the tensor-tensor type scalar hidden-charm tetraquark states, which can be confronted to the experimental data in the future.

  16. The energy–momentum tensor(s in classical gauge theories

    Directory of Open Access Journals (Sweden)

    Daniel N. Blaschke

    2016-11-01

    Full Text Available We give an introduction to, and review of, the energy–momentum tensors in classical gauge field theories in Minkowski space, and to some extent also in curved space–time. For the canonical energy–momentum tensor of non-Abelian gauge fields and of matter fields coupled to such fields, we present a new and simple improvement procedure based on gauge invariance for constructing a gauge invariant, symmetric energy–momentum tensor. The relationship with the Einstein–Hilbert tensor following from the coupling to a gravitational field is also discussed.

  17. The Energy-Momentum Tensor(s) in Classical Gauge Theories

    CERN Document Server

    Blaschke, Daniel N; Reboud, Meril; Schweda, Manfred

    2016-01-01

    We give an introduction to, and review of, the energy-momentum tensors in classical gauge field theories in Minkowski space, and to some extent also in curved space-time. For the canonical energy-momentum tensor of non-Abelian gauge fields and of matter fields coupled to such fields, we present a new and simple improvement procedure based on gauge invariance for constructing a gauge invariant, symmetric energy-momentum tensor. The relationship with the Einstein-Hilbert tensor following from the coupling to a gravitational field is also discussed.

  18. Renormalization procedure for random tensor networks and the canonical tensor model

    CERN Document Server

    Sasakura, Naoki

    2015-01-01

    We discuss a renormalization procedure for random tensor networks, and show that the corresponding renormalization-group flow is given by the Hamiltonian vector flow of the canonical tensor model, which is a discretized model of quantum gravity. The result is the generalization of the previous one concerning the relation between the Ising model on random networks and the canonical tensor model with N=2. We also prove a general theorem which relates discontinuity of the renormalization-group flow and the phase transitions of random tensor networks.

  19. Effects of tensor interactions in {tau} decays

    Energy Technology Data Exchange (ETDEWEB)

    Lopez Castro, G.; Godina Nava, J.J. [Departamento de Fisica, Cinvestav del IPN, Mexico DF. (MEXICO)

    1996-02-01

    Recent claims for the observation of antisymmetric weak tensor currents in {pi} and {ital K} decays are considered for the case of {tau}{r_arrow}{ital K}{pi}{nu} transitions. Assuming the existence of symmetric tensor currents, a mechanism for the direct production of the {ital K}{sub 2}{sup {asterisk}}(1430) spin-2 meson in {tau} decays is proposed. {copyright} {ital 1996 American Institute of Physics.}

  20. Phylogenetic estimation with partial likelihood tensors

    CERN Document Server

    Sumner, J G

    2008-01-01

    We present an alternative method for calculating likelihoods in molecular phylogenetics. Our method is based on partial likelihood tensors, which are generalizations of partial likelihood vectors, as used in Felsenstein's approach. Exploiting a lexicographic sorting and partial likelihood tensors, it is possible to obtain significant computational savings. We show this on a range of simulated data by enumerating all numerical calculations that are required by our method and the standard approach.

  1. Novel Physics with Tensor Polarized Deuteron Targets

    Energy Technology Data Exchange (ETDEWEB)

    Slifer, Karl J. [UNH; Long, Elena A. [UNH

    2013-09-01

    Development of solid spin-1 polarized targets will open the study of tensor structure functions to precise measurement, and holds the promise to enable a new generation of polarized scattering experiments. In this talk we will discuss a measurement of the leading twist tensor structure function b1, along with prospects for future experiments with a solid tensor polarized target. The recently approved JLab experiment E12-13-011 will measure the lead- ing twist tensor structure function b1, which provides a unique tool to study partonic effects, while also being sensitive to coherent nuclear properties in the simplest nuclear system. At low x, shadowing effects are expected to dominate b1, while at larger values, b1 provides a clean probe of exotic QCD effects, such as hidden color due to 6-quark configuration. Since the deuteron wave function is relatively well known, any non-standard effects are expected to be readily observable. All available models predict a small or vanishing value of b1 at moderate x. However, the first pioneer measurement of b1 at HERMES revealed a crossover to an anomalously large negative value in the region 0.2 < x < 0.5, albeit with relatively large experimental uncertainty. E12-13-011 will perform an inclusive measurement of the deuteron tensor asymmetry in the region 0.16 < x < 0.49, for 0.8 < Q2 < 5.0 GeV2. The UVa solid polarized ND3 target will be used, along with the Hall C spectrometers, and an unpolarized 115 nA beam. This measurement will provide access to the tensor quark polarization, and allow a test of the Close-Kumano sum rule, which vanishes in the absence of tensor polarization in the quark sea. Until now, tensor structure has been largely unexplored, so the study of these quantities holds the potential of initiating a new field of spin physics at Jefferson Lab.

  2. Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy

    CERN Document Server

    Nozaki, Hiroo; Ichikawa, Kazuhide; Tachibana, Akitomo

    2015-01-01

    We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We find that, from the viewpoint of the electronic stress tensor, they have intermediate properties between alkali metals and hydrocarbon molecules. We also study the correlation between the bond order which is defined based on the electronic stress tensor, and energy-related quantities. We find that the correlation with the bond dissociation energy is not so strong while one with the force constant is very strong. We interpret these results in terms of the energy density on the "Lagrange surface", which is considered to define the boundary surface of atoms in a molecule in the framework of the electronic stress tensor analysis.

  3. Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy.

    Science.gov (United States)

    Nozaki, Hiroo; Ikeda, Yuji; Ichikawa, Kazuhide; Tachibana, Akitomo

    2015-06-15

    We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb, and Te atoms. We find that, from the viewpoint of the electronic stress tensor, they have intermediate properties between alkali metals and hydrocarbon molecules. We also study the correlation between the bond order which is defined based on the electronic stress tensor, and energy-related quantities. We find that the correlation with the bond dissociation energy is not so strong while one with the force constant is very strong. We interpret these results in terms of the energy density on the "Lagrange surface," which is considered to define the boundary surface of atoms in a molecule in the framework of the electronic stress tensor analysis.

  4. C%2B%2B tensor toolbox user manual.

    Energy Technology Data Exchange (ETDEWEB)

    Plantenga, Todd D.; Kolda, Tamara Gibson

    2012-04-01

    The C++ Tensor Toolbox is a software package for computing tensor decompositions. It is based on the Matlab Tensor Toolbox, and is particularly optimized for sparse data sets. This user manual briefly overviews tensor decomposition mathematics, software capabilities, and installation of the package. Tensors (also known as multidimensional arrays or N-way arrays) are used in a variety of applications ranging from chemometrics to network analysis. The Tensor Toolbox provides classes for manipulating dense, sparse, and structured tensors in C++. The Toolbox compiles into libraries and is intended for use with custom applications written by users.

  5. TWIN SUPPORT TENSOR MACHINES FOR MCS DETECTION

    Institute of Scientific and Technical Information of China (English)

    Zhang Xinsheng; Gao Xinbo; Wang Ying

    2009-01-01

    Tensor representation is useful to reduce the overfitting problem in vector-based learning algorithm in pattern recognition.This is mainly because the structure information of objects in pattern analysis is a reasonable constraint to reduce the number of unknown parameters used to model a classifier.In this paper,we generalize the vector-based learning algorithm TWin Support Vector Machine (TWSVM)to the tensor-based method TWin Support Tensor Machines(TWSTM),which accepts general tensors as input.To examine the effectiveness of TWSTM,we implement the TWSTM method for Microcalcification Clusters (MCs) detection.In the tensor subspace domain,the MCs detection procedure is formulated as a supervised learning and classification problem.and TWSTM is used as a classifier to make decision for the presence of MCs or not.A large number of experiments were carried out to evaluate and compare the performance of the proposed MCs detection algorithm.By comparison with TWSVM,the tensor version reduces the overfitting problem.

  6. Algebraically contractible topological tensor network states

    Energy Technology Data Exchange (ETDEWEB)

    Denny, S J; Jaksch, D; Clark, S R [Clarendon Laboratory, University of Oxford, Parks Road, Oxford OX1 3PU (United Kingdom); Biamonte, J D, E-mail: s.denny1@physics.ox.ac.uk [Centre for Quantum Technologies, National University of Singapore, 3 Science Drive 2, Singapore 117543 (Singapore)

    2012-01-13

    We adapt the bialgebra and Hopf relations to expose internal structure in the ground state of a Hamiltonian with Z{sub 2} topological order. Its tensor network description allows for exact contraction through simple diagrammatic rewrite rules. The contraction property does not depend on specifics such as geometry, but rather originates from the non-trivial algebraic properties of the constituent tensors. We then generalise the resulting tensor network from a spin-1/2 lattice to a class of exactly contractible states on spin-S degrees of freedom, yielding the most efficient tensor network description of finite Abelian lattice gauge theories. We gain a new perspective on these states as examples of two-dimensional quantum states with algebraically contractible tensor network representations. The introduction of local perturbations to the network is shown to reduce the von Neumann entropy of string-like regions, creating an unentangled sub-system within the bulk in a certain limit. We also show how local perturbations induce finite-range correlations in this system. This class of tensor networks is readily translated onto any lattice, and we differentiate between the physical consequences of bipartite and non-bipartite lattices on the properties of the corresponding quantum states. We explicitly show this on the hexagonal, square, kagome and triangular lattices. (paper)

  7. Dynamical systems on a Riemannian manifold that admit normal shift

    Energy Technology Data Exchange (ETDEWEB)

    Boldin, A.Yu.; Dmitrieva, V.V.; Safin, S.S.; Sharipov, R.A. [Bashkir State Univ. (Russian Federation)

    1995-11-01

    Newtonian dynamical systems that admit normal shift on an arbitrary Riemannian manifold are considered. The determining equations for these systems, which constitute the condition of weak normality, are derived. The extension of the algebra of tensor fields to manifolds is considered.

  8. Density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules.

    Science.gov (United States)

    Rinkevicius, Zilvinas; Murugan, N Arul; Kongsted, Jacob; Aidas, Kestutis; Steindal, Arnfinn Hykkerud; Agren, Hans

    2011-04-21

    A general density functional theory/molecular mechanics approach for computation of electronic g-tensors of solvated molecules is presented. We apply the theory to the commonly studied di-tert-butyl nitroxide molecule, the simplest model compound for nitroxide spin labels, and explore the role of an aqueous environment and of various approximations for its treatment. It is found that successive improvements of the solvent shift of the g-tensor are obtained by going from the polarizable continuum model to discrete solvent models of various levels of sophistication. The study shows that an accurate parametrization of the electrostatic potential and polarizability of the solvent molecules in terms of distributed multipole expansions and anisotropic polarizabilities to a large degree relieves the need to explicitly include water molecules in the quantum region, which is the common case in density functional/continuum model approaches. It is also shown that the local dynamics of the solvent around the solute significantly influences the electronic g-tensor and should be included in benchmarking of exchange-correlation functionals for evaluation of solvent shifts of g-tensors. These findings can have important ramifications for the use of advanced hybrid density functional theory/molecular mechanics approaches for modeling spin labels in solvents, proteins, and membrane environments.

  9. Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13C chemical shifts

    Directory of Open Access Journals (Sweden)

    Simone Di Micco

    2013-12-01

    Full Text Available In this paper the stereostructural investigation of two new oxygenated polyketides, plakilactones G and H, isolated from the marine sponge Plakinastrella mamillaris collected at Fiji Islands, is reported. The stereostructural studies began on plakilactone H by applying an integrated approach of the NOE-based protocol and quantum mechanical calculations of 13C chemical shifts. In particular, plakilactone H was used as a template to extend the application of NMR-derived interproton distances to a highly flexible molecular system with simultaneous assignment of four non-contiguous stereocenters. Chemical derivatization and quantum mechanical calculations of 13C on plakilactone G along with a plausible biogenetic interconversion between plakilactone G and plakilactone H allowed us to determine the absolute configuration in this two new oxygenated polyketides.

  10. Moment tensors of a dislocation in a porous medium

    Science.gov (United States)

    Wang, Zhi; Hu, Hengshan

    2016-06-01

    A dislocation can be represented by a moment tensor for calculating seismic waves. However, the moment tensor expression was derived in an elastic medium and cannot completely describe a dislocation in a porous medium. In this paper, effective moment tensors of a dislocation in a porous medium are derived. It is found that the dislocation is equivalent to two independent moment tensors, i.e., the bulk moment tensor acting on the bulk of the porous medium and the isotropic fluid moment tensor acting on the pore fluid. Both of them are caused by the solid dislocation as well as the fluid-solid relative motion corresponding to fluid injection towards the surrounding rocks (or fluid outflow) through the fault plane. For a shear dislocation, the fluid moment tensor is zero, and the dislocation is equivalent to a double couple acting on the bulk; for an opening dislocation or fluid injection, the two moment tensors are needed to describe the source. The fluid moment tensor only affects the radiated compressional waves. By calculating the ratio of the radiation fields generated by unit fluid moment tensor and bulk moment tensor, it is found that the fast compressional wave radiated by the bulk moment tensor is much stronger than that radiated by the fluid moment tensor, while the slow compressional wave radiated by the fluid moment tensor is several times stronger than that radiated by the bulk moment tensor.

  11. Towards overcoming the Monte Carlo sign problem with tensor networks

    CERN Document Server

    Bañuls, Mari Carmen; Cirac, J Ignacio; Jansen, Karl; Kühn, Stefan; Saito, Hana

    2016-01-01

    The study of lattice gauge theories with Monte Carlo simulations is hindered by the infamous sign problem that appears under certain circumstances, in particular at non-zero chemical potential. So far, there is no universal method to overcome this problem. However, recent years brought a new class of non-perturbative Hamiltonian techniques named tensor networks, where the sign problem is absent. In previous work, we have demonstrated that this approach, in particular matrix product states in 1+1 dimensions, can be used to perform precise calculations in a lattice gauge theory, the massless and massive Schwinger model. We have computed the mass spectrum of this theory, its thermal properties and real-time dynamics. In this work, we review these results and we extend our calculations to the case of two flavours and non-zero chemical potential. We are able to reliably reproduce known analytical results for this model, thus demonstrating that tensor networks can tackle the sign problem of a lattice gauge theory a...

  12. 4D Non-uniformly sampled HCBCACON and {sup 1}J(NC{sup {alpha}})-selective HCBCANCO experiments for the sequential assignment and chemical shift analysis of intrinsically disordered proteins

    Energy Technology Data Exchange (ETDEWEB)

    Novacek, Jiri [Masaryk University, Faculty of Science, NCBR, and CEITEC (Czech Republic); Haba, Noam Y.; Chill, Jordan H. [Bar Ilan University, Department of Chemistry (Israel); Zidek, Lukas, E-mail: lzidek@chemi.muni.cz; Sklenar, Vladimir [Masaryk University, Faculty of Science, NCBR, and CEITEC (Czech Republic)

    2012-06-15

    A pair of 4D NMR experiments for the backbone assignment of disordered proteins is presented. The experiments exploit {sup 13}C direct detection and non-uniform sampling of the indirectly detected dimensions, and provide correlations of the aliphatic proton (H{sup {alpha}}, and H{sup {beta}}) and carbon (C{sup {alpha}}, C{sup {beta}}) resonance frequencies to the protein backbone. Thus, all the chemical shifts regularly used to map the transient secondary structure motifs in the intrinsically disordered proteins (H{sup {alpha}}, C{sup {alpha}}, C{sup {beta}}, C Prime , and N) can be extracted from each spectrum. Compared to the commonly used assignment strategy based on matching the C{sup {alpha}} and C{sup {beta}} chemical shifts, inclusion of the H{sup {alpha}} and H{sup {beta}} provides up to three extra resonance frequencies that decrease the chance of ambiguous assignment. The experiments were successfully applied to the original assignment of a 12.8 kDa intrinsically disordered protein having a high content of proline residues (26 %) in the sequence.

  13. Measurement of the Spin-Dipolar Part of the Tensor Polarizability of Rb 87

    Science.gov (United States)

    Dallal, Yehonatan; Ozeri, Roee

    2015-10-01

    We report on the measurement of the contribution of the magnetic-dipole hyperfine interaction to the tensor polarizaility of the electronic ground state in Rb 87 . This contribution was isolated by measuring the differential shift of the clock transition frequency in Rb 87 atoms that were optically trapped in the focus of an intense CO2 laser beam. By comparing to previous tensor polarizability measurements in Rb 87 , the contribution of the interaction with the nuclear electric-quadrupole moment was isolated as well. Our measurement will enable better estimation of blackbody shifts in Rb atomic clocks. The methods reported here are applicable for future spectroscopic studies of atoms and molecules under strong quasistatic fields.

  14. Influence of Chemical Effect on the Kβ/Kα Intensity Ratios and Kβ Energy Shift of Co, Ni, Cu, and Zn Complexes

    Institute of Scientific and Technical Information of China (English)

    G. Apaydma, V. Ayhkg; Z. Biyiklioglu; E. Tirasoglu; H. Kantekin

    2008-01-01

    Chemical effects on the Kβ/Kα intensity ratios and ΔE energy differences for Co, Ni, Cu, and Zn complexes were investigated. The samples were excited by 59.5 keV γ-rays from a 241 Am annular radioactive source. K X-rays emitted by samples were counted by an Ultra-LEGe detector with a resolution of 150 eV at 5.9 keV. We observed the effects of different ligands on the Kβ/Kα intensity ratios and ΔE energy differences for Co, Ni, Cu, and Zn complexes. We tried to investigate chemical effects on central atoms using the behaviors of different ligands in these complexes. The experimental values of Kβ/Kα were compared with the theoretical and other experimental values of pure Co, Ni, Cu, and Zn.

  15. Tensor network algorithm by coarse-graining tensor renormalization on finite periodic lattices

    Science.gov (United States)

    Zhao, Hui-Hai; Xie, Zhi-Yuan; Xiang, Tao; Imada, Masatoshi

    2016-03-01

    We develop coarse-graining tensor renormalization group algorithms to compute physical properties of two-dimensional lattice models on finite periodic lattices. Two different coarse-graining strategies, one based on the tensor renormalization group and the other based on the higher-order tensor renormalization group, are introduced. In order to optimize the tensor network model globally, a sweeping scheme is proposed to account for the renormalization effect from the environment tensors under the framework of second renormalization group. We demonstrate the algorithms by the classical Ising model on the square lattice and the Kitaev model on the honeycomb lattice, and show that the finite-size algorithms achieve substantially more accurate results than the corresponding infinite-size ones.

  16. G-tensors of the flavin adenine dinucleotide radicals in glucose oxidase: a comparative multifrequency electron paramagnetic resonance and electron-nuclear double resonance study.

    Science.gov (United States)

    Okafuji, Asako; Schnegg, Alexander; Schleicher, Erik; Möbius, Klaus; Weber, Stefan

    2008-03-20

    The flavin adenine dinucleotide (FAD) cofactor of Aspergillus niger glucose oxidase (GO) in its anionic (FAD*-) and neutral (FADH*) radical form was investigated by electron paramagnetic resonance (EPR) at high microwave frequencies (93.9 and 360 GHz) and correspondingly high magnetic fields and by pulsed electron-nuclear double resonance (ENDOR) spectroscopy at 9.7 GHz. Because of the high spectral resolution of the frozen-solution continuous-wave EPR spectrum recorded at 360 GHz, the anisotropy of the g-tensor of FAD*- could be fully resolved. By least-squares fittings of spectral simulations to experimental data, the principal values of g have been established with high precision: gX=2.00429(3), gY=2.00389(3), gZ=2.00216(3) (X, Y, and Z are the principal axes of g) yielding giso=2.00345(3). The gY-component of FAD*- from GO is moderately shifted upon deprotonation of FADH*, rendering the g-tensor of FAD*- slightly more axially symmetric as compared to that of FADH*. In contrast, significantly altered proton hyperfine couplings were observed by ENDOR upon transforming the neutral FADH* radical into the anionic FAD*- radical by pH titration of GO. That the g-principal values of both protonation forms remain largely identical demonstrates the robustness of g against local changes in the electron-spin density distribution of flavins. Thus, in flavins, the g-tensor reflects more global changes in the electronic structure and, therefore, appears to be ideally suited to identify chemically different flavin radicals.

  17. The Cauchy problem of scalar-tensor theories of gravity

    Energy Technology Data Exchange (ETDEWEB)

    Salgado, Marcelo [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, Apdo. Postal 70-543 Mexico 04510 DF (Mexico)

    2006-07-21

    The 3 + 1 formulation of scalar-tensor theories of gravity (STT) is obtained in the physical (Jordan) frame departing from the 4 + 0 covariant field equations. Contrary to common belief (folklore), the new system of ADM-like equations shows that the Cauchy problem of STT is well formulated (in the sense that the whole system of evolution equations is of first order in the time derivative). This is the first step towards a full first-order (in time and space) formulation from which a subsequent hyperbolicity analysis (a well-posedness determination) can be performed. Several gauge (lapse and shift) conditions are considered and implemented for STT. In particular, a generalization of the harmonic gauge for STT allows us to prove the well posedness of the STT using a second-order analysis which is very similar to the one employed in general relativity. Several appendices complement the ideas of the main part of the paper.

  18. Testing gravity theories using tensor perturbations

    Science.gov (United States)

    Lin, Weikang; Ishak-Boushaki, Mustapha B.

    2017-01-01

    Primordial gravitational waves constitute a promising probe of the very early universe physics and the laws of gravity. We study the changes to tensor-mode perturbations that can arise in various modified gravity theories. These include a modified friction and a nonstandard dispersion relation. We introduce a physically motivated parametrization of these effects and use current data to obtain excluded parameter spaces. Taking into account the foreground subtraction, we then perform a forecast analysis focusing on the tensor-mode modified-gravity parameters as constrained by future experiments COrE, Stage-IV and PIXIE. For the tensor-to-scalar ratio r=0.01, we find the minimum detectible modified-gravity effects. In particular, the minimum detectable graviton mass is about 7.8˜9.7×10-33 eV, which is of the same order of magnitude as the graviton mass that allows massive gravity to produce late-time cosmic acceleration. Finally, we study the tensor-mode perturbations in modified gravity during inflation. We find that, the tensor spectral index would be additionally related to the friction parameter ν0 by nT=-3ν0-r/8. In some cases, the future experiments will be able to distinguish this relation from the standard one. In sum, primordial gravitational waves provide a complementary avenue to test gravity theories.

  19. Estimates of the Nucleon Tensor Charge

    CERN Document Server

    Gamberg, L P; Gamberg, Leonard; Goldstein, Gary R.

    2001-01-01

    Like the axial vector charges, defined from the forward nucleon matrix element of the axial vector current on the light cone, the nucleon tensor charge, defined from the corresponding matrix element of the tensor current, is essential for characterizing the momentum and spin structure of the nucleon. Because there must be a helicity flip of the struck quark in order to probe the transverse spin polarization of the nucleon, the transversity distribution (and thus the tensor charge) decouples at leading twist in deep inelastic scattering, although no such suppression appears in Drell-Yan processes. This makes the tensor charge difficult to measure and its non-conservation makes its prediction model dependent. We present a different approach. Exploiting an approximate SU(6)xO(3) symmetric mass degeneracy of the light axial vector mesons (a1(1260), b1(1235) and h1(1170)) and using pole dominance, we calculate the tensor charge. The result is simple in form and depends on the decay constants of the axial vector me...

  20. Entanglement, tensor networks and black hole horizons

    Science.gov (United States)

    Molina-Vilaplana, J.; Prior, J.

    2014-11-01

    We elaborate on a previous proposal by Hartman and Maldacena on a tensor network which accounts for the scaling of the entanglement entropy in a system at a finite temperature. In this construction, the ordinary entanglement renormalization flow given by the class of tensor networks known as the Multi Scale Entanglement Renormalization Ansatz (MERA), is supplemented by an additional entanglement structure at the length scale fixed by the temperature. The network comprises two copies of a MERA circuit with a fixed number of layers and a pure matrix product state which joins both copies by entangling the infrared degrees of freedom of both MERA networks. The entanglement distribution within this bridge state defines reduced density operators on both sides which cause analogous effects to the presence of a black hole horizon when computing the entanglement entropy at finite temperature in the AdS/CFT correspondence. The entanglement and correlations during the thermalization process of a system after a quantum quench are also analyzed. To this end, a full tensor network representation of the action of local unitary operations on the bridge state is proposed. This amounts to a tensor network which grows in size by adding succesive layers of bridge states. Finally, we discuss on the holographic interpretation of the tensor network through a notion of distance within the network which emerges from its entanglement distribution.

  1. Synthesis, antimicrobial evaluation and theoretical prediction of NMR chemical shifts of thiazole and selenazole derivatives with high antifungal activity against Candida spp.

    Science.gov (United States)

    Łączkowski, Krzysztof Z.; Motylewska, Katarzyna; Baranowska-Łączkowska, Angelika; Biernasiuk, Anna; Misiura, Konrad; Malm, Anna; Fernández, Berta

    2016-03-01

    Synthesis and investigation of antimicrobial activities of novel thiazoles and selenazoles is presented. Their structures were determined using NMR, FAB(+)-MS, HRMS and elemental analyses. To support the experiment, theoretical calculations of the 1H NMR shifts were carried out for representative systems within the DFT B3LYP/6-311++G** approximation which additionally confirmed the structure of investigated compounds. Among the derivatives, compounds 4b, 4h, 4j and 4l had very strong activity against reference strains of Candida albicans ATCC and Candida parapsilosis ATCC 22019 with MIC = 0.49-7.81 μg/ml. In the case of compounds 4b, 4c, 4h - 4j and 4l, the activity was very strong against of Candida spp. isolated from clinical materials, i.e. C. albicans, Candida krusei, Candida inconspicua, Candida famata, Candida lusitaniae, Candida sake, C. parapsilosis and Candida dubliniensis with MIC = 0.24-15.62 μg/ml. The activity of several of these was similar to the activity of commonly used antifungal agent fluconazole. Additionally, compounds 4m - 4s were found to be active against Gram-positive bacteria, both pathogenic staphylococci Staphylococcus aureus ATCC with MIC = 31.25-125 μg/ml and opportunistic bacteria, such as Staphylococcus epidermidis ATCC 12228 and Micrococcus luteus ATCC 10240 with MIC = 7.81-31.25 μg/ml.

  2. Spectral analysis of the full gravity tensor

    Science.gov (United States)

    Rummel, R.; van Gelderen, M.

    1992-10-01

    It is shown that, when the five independent components of the gravity tensor are grouped into (Gamma-zz), (Gamma-xz, Gamma-yz), and (Gamma-xx - Gamma-yy, 2Gamma-xy) sets and expanded into an infinite series of pure-spin spherical harmonic tensors, it is possible to derive simple eigenvalue connections between these three sets and the spherical harmonic expansion of the gravity potential. The three eigenvalues are (n + 1)(n + 2), -(n + 2) sq rt of n(n + 1), and sq rt of (n - 1)n(n + 1)(n + 2). The joint ESA and NASA Aristoteles mission is designed to measure with high precision the tensor components Gamma-zz, Gamma-yz, and Gamma-yy, which will make it possible to determine the global gravity field in six months time with a high precision.

  3. $O(N)$ Random Tensor Models

    CERN Document Server

    Carrozza, Sylvain

    2015-01-01

    We define in this paper a class of three indices tensor models, endowed with $O(N)^{\\otimes 3}$ invariance ($N$ being the size of the tensor). This allows to generate, via the usual QFT perturbative expansion, a class of Feynman tensor graphs which is strictly larger than the class of Feynman graphs of both the multi-orientable model (and hence of the colored model) and the $U(N)$ invariant models. We first exhibit the existence of a large $N$ expansion for such a model with general interactions. We then focus on the quartic model and we identify the leading and next-to-leading order (NLO) graphs of the large $N$ expansion. Finally, we prove the existence of a critical regime and we compute the critical exponents, both at leading order and at NLO. This is achieved through the use of various analytic combinatorics techniques.

  4. O(N) Random Tensor Models

    Science.gov (United States)

    Carrozza, Sylvain; Tanasa, Adrian

    2016-08-01

    We define in this paper a class of three-index tensor models, endowed with {O(N)^{⊗ 3}} invariance (N being the size of the tensor). This allows to generate, via the usual QFT perturbative expansion, a class of Feynman tensor graphs which is strictly larger than the class of Feynman graphs of both the multi-orientable model (and hence of the colored model) and the U(N) invariant models. We first exhibit the existence of a large N expansion for such a model with general interactions. We then focus on the quartic model and we identify the leading and next-to-leading order (NLO) graphs of the large N expansion. Finally, we prove the existence of a critical regime and we compute the critical exponents, both at leading order and at NLO. This is achieved through the use of various analytic combinatorics techniques.

  5. Inflatonic baryogenesis with large tensor mode

    Directory of Open Access Journals (Sweden)

    Naoyuki Takeda

    2015-06-01

    Full Text Available We consider a complex inflaton field with a CP asymmetric term for its potential. This CP asymmetric term produces the global charge of the inflaton after inflation. With the assignment of the baryon number to the inflaton, the baryon asymmetry of the universe is produced by inflaton's decay. In addition to this, the U(1 breaking term modulates the curvature of the inflaton radial direction depending on its phase, which affects the tensor-to-scalar ratio. In this paper, we have studied the relation between the baryon asymmetry and the tensor-to-scalar ratio, then verified that the future CMB observation could test this baryogenesis scenario with large tensor modes.

  6. Friction tensor concept for textured surfaces

    Indian Academy of Sciences (India)

    K R Y Simha; Anirudhan Pottirayil; Pradeep L Menezes; Satish V Kailas

    2008-06-01

    Directionality of grinding marks influences the coefficient of friction during sliding. Depending on the sliding direction the coefficient of friction varies between maximum and minimum for textured surfaces. For random surfaces without any texture the friction coefficient becomes independent of the sliding direction. This paper proposes the concept of a friction tensor analogous to the heat conduction tensor in anisotropic media. This implies that there exists two principal friction coefficients $\\mu_{1,2}$ analogous to the principal conductivities $k_{1,2}$. For symmetrically textured surfaces the principal directions are orthogonal with atleast one plane of symmetry. However, in the case of polished single crystalline solids in relative sliding motion, crystallographic texture controls the friction tensor.

  7. Codazzi Tensors with Two Eigenvalue Functions

    CERN Document Server

    Merton, Gabe

    2011-01-01

    This paper addresses a gap in the classifcation of Codazzi tensors with exactly two eigenfunctions on a Riemannian manifold of dimension three or higher. Derdzinski proved that if the trace of such a tensor is constant and the dimension of one of the the eigenspaces is $n-1$, then the metric is a warped product where the base is an open interval- a conclusion we will show to be true under a milder trace condition. Furthermore, we construct examples of Codazzi tensors having two eigenvalue functions, one of which has eigenspace dimension $n-1$, where the metric is not a warped product with interval base, refuting a remark in \\cite{Besse} that the warped product conclusion holds without any restriction on the trace.

  8. Permittivity and permeability tensors for cloaking applications

    CERN Document Server

    Choudhury, Balamati; Jha, Rakesh Mohan

    2016-01-01

    This book is focused on derivations of analytical expressions for stealth and cloaking applications. An optimal version of electromagnetic (EM) stealth is the design of invisibility cloak of arbitrary shapes in which the EM waves can be controlled within the cloaking shell by introducing a prescribed spatial variation in the constitutive parameters. The promising challenge in design of invisibility cloaks lies in the determination of permittivity and permeability tensors for all the layers. This book provides the detailed derivation of analytical expressions of the permittivity and permeability tensors for various quadric surfaces within the eleven Eisenhart co-ordinate systems. These include the cylinders and the surfaces of revolutions. The analytical modeling and spatial metric for each of these surfaces are provided along with their tensors. This mathematical formulation will help the EM designers to analyze and design of various quadratics and their hybrids, which can eventually lead to design of cloakin...

  9. Quantum Fluctuations Of The Stress Tensor

    CERN Document Server

    Wu, C

    2002-01-01

    Quantum fluctuations of the stress tensor are important in many branches of physics, including the study of the validity of semiclassical gravity and the backreaction problem in stochastic semiclassical gravity. The geometry fluctuations induced by stress tensor fluctuations are important to understand quantum gravity and the problem of lightcone fluctuations. Stress tensor fluctuations also hold the key to understand fundamental physical effects like quantum fluctuations of radiation pressure, and that is crucial to the sensitivity of interferometers and the limitations on the detection of gravitational waves. Even the wave-particle duality of light can be better understood by the study of quantum fluctuations of thermal radiation. It is well known in quantum field theory that the expectation value of the energy density, which contains quadratic field operators (e.g. E2 and B2 in the electromagnatic field case), is divergent and can be renormalized simply by normal ordering, which is subtracting out the vac...

  10. Tensor calculus for engineers and physicists

    CERN Document Server

    de Souza Sánchez Filho, Emil

    2016-01-01

    This textbook provides a rigorous approach to tensor manifolds in several aspects relevant for Engineers and Physicists working in industry or academia. With a thorough, comprehensive, and unified presentation, this book offers insights into several topics of tensor analysis, which covers all aspects of N dimensional spaces. The main purpose of this book is to give a self-contained yet simple, correct and comprehensive mathematical explanation of tensor calculus for undergraduate and graduate students and for professionals. In addition to many worked problems, this book features a selection of examples, solved step by step. Although no emphasis is placed on special and particular problems of Engineering or Physics, the text covers the fundamentals of these fields of science. The book makes a brief introduction into the basic concept of the tensorial formalism so as to allow the reader to make a quick and easy review of the essential topics that enable having the grounds for the subsequent themes, without need...

  11. Holographic duality from random tensor networks

    CERN Document Server

    Hayden, Patrick; Qi, Xiao-Liang; Thomas, Nathaniel; Walter, Michael; Yang, Zhao

    2016-01-01

    Tensor networks provide a natural framework for exploring holographic duality because they obey entanglement area laws. They have been used to construct explicit simple models realizing many of the interesting structural features of the AdS/CFT correspondence, including the non-uniqueness of bulk operator reconstruction in the boundary theory. In this article, we explore the holographic properties of networks of random tensors. We find that our models obey the Ryu-Takayanagi entropy formula for all boundary regions, whether connected or not, a fact closely related to known properties of the multipartite entanglement of assistance. Moreover, we find that all boundary regions faithfully encode the physics of their entire bulk entanglement wedges, not just their smaller causal wedges. Our method is to interpret the average over random tensors as the partition function of a classical ferromagnetic Ising model, so that the minimal surfaces of Ryu-Takayanagi appear as domain walls. Upon including the analog of a bu...

  12. Four-component relativistic density functional theory calculations of NMR shielding tensors for paramagnetic systems.

    Science.gov (United States)

    Komorovsky, Stanislav; Repisky, Michal; Ruud, Kenneth; Malkina, Olga L; Malkin, Vladimir G

    2013-12-27

    A four-component relativistic method for the calculation of NMR shielding constants of paramagnetic doublet systems has been developed and implemented in the ReSpect program package. The method uses a Kramer unrestricted noncollinear formulation of density functional theory (DFT), providing the best DFT framework for property calculations of open-shell species. The evaluation of paramagnetic nuclear magnetic resonance (pNMR) tensors reduces to the calculation of electronic g tensors, hyperfine coupling tensors, and NMR shielding tensors. For all properties, modern four-component formulations were adopted. The use of both restricted kinetically and magnetically balanced basis sets along with gauge-including atomic orbitals ensures rapid basis-set convergence. These approaches are exact in the framework of the Dirac-Coulomb Hamiltonian, thus providing useful reference data for more approximate methods. Benchmark calculations on Ru(III) complexes demonstrate good performance of the method in reproducing experimental data and also its applicability to chemically relevant medium-sized systems. Decomposition of the temperature-dependent part of the pNMR tensor into the traditional contact and pseudocontact terms is proposed.

  13. Orthogonal tensor invariants and the analysis of diffusion tensor magnetic resonance images.

    Science.gov (United States)

    Ennis, Daniel B; Kindlmann, Gordon

    2006-01-01

    This paper outlines the mathematical development and application of two analytically orthogonal tensor invariants sets. Diffusion tensors can be mathematically decomposed into shape and orientation information, determined by the eigenvalues and eigenvectors, respectively. The developments herein orthogonally decompose the tensor shape using a set of three orthogonal invariants that characterize the magnitude of isotropy, the magnitude of anisotropy, and the mode of anisotropy. The mode of anisotropy is useful for resolving whether a region of anisotropy is linear anisotropic, orthotropic, or planar anisotropic. Both tensor trace and fractional anisotropy are members of an orthogonal invariant set, but they do not belong to the same set. It is proven that tensor trace and fractional anisotropy are not mutually orthogonal measures of the diffusive process. The results are applied to the analysis and visualization of diffusion tensor magnetic resonance images of the brain in a healthy volunteer. The theoretical developments provide a method for generating scalar maps of the diffusion tensor data, including novel fractional anisotropy maps that are color encoded for the mode of anisotropy and directionally encoded colormaps of only linearly anisotropic structures, rather than of high fractional anisotropy structures.

  14. Role of the tensor interaction in He isotopes with a tensor-optimized shell model

    CERN Document Server

    Myo, Takayuki; Toki, Hiroshi; Ikeda, Kiyomi

    2011-01-01

    We study the role of the tensor interaction in He isotopes systematically on the basis of the tensor-optimized shell model (TOSM). We use a bare nucleon-nucleon interaction AV8 obtained from nucleon-nucleon scattering data. The short-range correlation is treated in the unitary correlation operator method (UCOM). Using the TOSM+UCOM approach, we investigate the role of tensor interaction on each spectrum in He isotopes. It is found that the tensor interaction enhances the LS splitting energy observed in 5He, in which the p1/2 and p3/2 orbits play different roles on the tensor correlation. In {6,7,8}He, the low-lying states containing extra neutrons in the p3/2 orbit gain the tensor contribution. On the other hand, the excited states containing extra neutrons in the p1/2 orbit lose the tensor contribution due to the Pauli-blocking effect with the 2p2h states in the 4He core configuration.

  15. Raman Tensor Formalism for Optically Anisotropic Crystals.

    Science.gov (United States)

    Kranert, Christian; Sturm, Chris; Schmidt-Grund, Rüdiger; Grundmann, Marius

    2016-03-25

    We present a formalism for calculating the Raman scattering intensity dependent on the polarization configuration for optically anisotropic crystals. It can be applied to crystals of arbitrary orientation and crystal symmetry measured in normal incidence backscattering geometry. The classical Raman tensor formalism cannot be used for optically anisotropic materials due to birefringence causing the polarization within the crystal to be depth dependent. We show that in the limit of averaging over a sufficiently large scattering depth, the observed Raman intensities converge and can be described by an effective Raman tensor given here. Full agreement with experimental results for uniaxial and biaxial crystals is demonstrated.

  16. Reconstruction of convex bodies from surface tensors

    DEFF Research Database (Denmark)

    Kousholt, Astrid; Kiderlen, Markus

    We present two algorithms for reconstruction of the shape of convex bodies in the two-dimensional Euclidean space. The first reconstruction algorithm requires knowledge of the exact surface tensors of a convex body up to rank s for some natural number s. The second algorithm uses harmonic intrinsic...... volumes which are certain values of the surface tensors and allows for noisy measurements. From a generalized version of Wirtinger's inequality, we derive stability results that are utilized to ensure consistency of both reconstruction procedures. Consistency of the reconstruction procedure based...

  17. Vacuum stress-tensor in SSB theories

    CERN Document Server

    Asorey, Manuel; Ribeiro, Baltazar J; Shapiro, Ilya L

    2012-01-01

    The renormalized energy-momentum tensor of vacuum has been deeply explored many years ago. The main result of these studies was that such a tensor should satisfy the conservation laws which reflects the covariance of the theory in the presence of loop corrections. In view of this general result we address two important questions, namely how to implement the momentum cut-off in a covariant way and whether this general result holds in the theory with Spontaneous Symmetry Breaking. In the last case some new interesting details arise and although the calculations are more involved we show that the final result satisfies the conservation laws.

  18. Unusual Physical and Chemical Properties of Ni in Ce1-xNixO2-y Oxides: Structural Characterization and Catalytic Activity for the Water Gas Shift Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Barrio, L.; Kubacka, A; Zhou, G; Estrella, M; Martinez-Arias, A; Hanson, J; Fernandez-Garcia, M; Rodriguez, J

    2010-01-01

    The structural and electronic properties of Ce{sub 1-x}Ni{sub x}O{sub 2-y} nanosystems prepared by a reverse microemulsion method were characterized with synchrotron-based X-ray diffraction, X-ray absorption spectroscopy, Raman spectroscopy, and density functional calculations. The Ce{sub 1-x}Ni{sub x}O{sub 2-y} systems adopt a lattice with a fluorite-type structure with an acute local order where Ni displays a strongly distorted (oxygen) nearest-neighbor coordination and the presence of Ni atoms as first cation distances, pointing to the existence of Ni-O-Ni entities embedded into the ceria lattice. A Ni {leftrightarrow} Ce exchange within the CeO{sub 2} leads to a charge redistribution and the appearance of O vacancies. The Ni-O bonds in Ce{sub 1-x}Ni{sub x}O{sub 2-y} are more difficult to reduce than the bonds in pure NiO. The specific structural configuration of Ni inside the mixed-metal oxide leads to a unique catalyst with a high activity for the water gas shift (CO + H{sub 2}O {yields} H{sub 2} + CO{sub 2}) reaction and a simultaneous reduction of the methanation activity of nickel. Characterization results indicate that small particles of metallic Ni at the interface position of a ceria network may be the key for high WGS activity and that the formate-carbonate route is operative for the production of hydrogen.

  19. Unusual Physical and Chemical Properties of Ni in Ce1-xNixO2-y Oxides: Structural Characterization and Catalytic Activity for the Water Gas Shift Reaction

    Energy Technology Data Exchange (ETDEWEB)

    Rodriguez, J.A.; Barrio, L.; Kubacka, A.; Zhou, G.; Estrella, M.; Mart& #305; nez-Arias, A.; Hanson, J.C.; Fernandez-Garc& #305; a, M.

    2010-07-29

    The structural and electronic properties of Ce{sub 1-x}Ni{sub x}O{sub 2-y} nanosystems prepared by a reverse microemulsion method were characterized with synchrotron-based X-ray diffraction, X-ray absorption spectroscopy, Raman spectroscopy, and density functional calculations. The Ce{sub 1-x}Ni{sub x}O{sub 2-y} systems adopt a lattice with a fluorite-type structure with an acute local order where Ni displays a strongly distorted (oxygen) nearest-neighbor coordination and the presence of Ni atoms as first cation distances, pointing to the existence of Ni-O-Ni entities embedded into the ceria lattice. A Ni {leftrightarrow} Ce exchange within the CeO{sub 2} leads to a charge redistribution and the appearance of O vacancies. The Ni?O bonds in Ce{sub 1-x}Ni{sub x}O{sub 2-y} are more difficult to reduce than the bonds in pure NiO. The specific structural configuration of Ni inside the mixed-metal oxide leads to a unique catalyst with a high activity for the water gas shift (CO + H{sub 2}O {yields} H{sub 2} + CO{sub 2}) reaction and a simultaneous reduction of the methanation activity of nickel. Characterization results indicate that small particles of metallic Ni at the interface position of a ceria network may be the key for high WGS activity and that the formate?carbonate route is operative for the production of hydrogen.

  20. A note on the derivation of the derivatives of invariants of stretch tensor to the right Cauchy-Green tensor

    Institute of Scientific and Technical Information of China (English)

    TIAN Dongyan; JIN Ming; DUI Guansuo

    2006-01-01

    A new approach for the derivation of the principal invariants of the stretch tensor with respect to the right Cauchy Green tensor is presented in this paper. According to the definition of the derivation of tensor function, the three first-order derivatives for the principal invariants of the stretch tensor are obtained through derivation directly to the right Cauchy-Green tensor by incremental method. Then the three second-order derivatives are yielded by the derivation to the right Cauchy-Green strain tensor directly. Furthermore, an explicit expression of the tangent modulus of the general Varga material is given as an example.

  1. Thermal field theories and shifted boundary conditions

    CERN Document Server

    Giusti, Leonardo

    2013-01-01

    The analytic continuation to an imaginary velocity of the canonical partition function of a thermal system expressed in a moving frame has a natural implementation in the Euclidean path-integral formulation in terms of shifted boundary conditions. The Poincare' invariance underlying a relativistic theory implies a dependence of the free-energy on the compact length L_0 and the shift xi only through the combination beta=L_0(1+xi^2)^(1/2). This in turn implies that the energy and the momentum distributions of the thermal theory are related, a fact which is encoded in a set of Ward identities among the correlators of the energy-momentum tensor. The latter have interesting applications in lattice field theory: they offer novel ways to compute thermodynamic potentials, and a set of identities to renormalize non-perturbatively the energy-momentum tensor. At fixed bare parameters the shifted boundary conditions also provide a simple method to vary the temperature in much smaller steps than with the standard procedur...

  2. Iboga alkaloids from Peschiera affinis (Apocynaceae) - unequivocal {sup 1}H and {sup 13}C chemical shift assignments: antioxidant activity; Alcaloides iboga de Peschiera affinis (Apocynaceae) - atribuicao inequivoca dos deslocamentos quimicos dos atomos de hidrogenio e carbono: atividade antioxidante

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Allana Kellen L.; Magalhaes, Ticiane S.; Monte, Francisco Jose Q.; Mattos, Marcos Carlos de; Oliveira, Maria Conceicao F. de; Almeida, Maria Mozarina B.; Lemos, Telma L.G.; Braz-Filho, Raimundo [Universidade Federal do Ceara (UFC), Fortaleza, CE (Brazil). Dept. de Quimica Organica e Inorganica], e-mail: tlemos@dqoi.ufc.br

    2009-07-01

    Six known alkaloids iboga type and the triterpene {alpha}- and {beta}-amyrin acetate were isolated from the roots and stems of Peschiera affinis. Their structures were characterized on the basis of spectral data mainly NMR and mass spectra. 1D and 2D NMR spectra were also used to unequivocal {sup 1}H and {sup 13}C chemical shift assignments of alkaloids. The ethanolic extract of roots, alkaloidic and no-alkaloidic fractions and iso-voacristine hydroxyindolenine and voacangine were evaluated for their antioxidative properties using an autographic assay based on {beta}-carotene bleaching on TLC plates, and also spectrophotometric detection by reduction of the stable DPPH (2,2-diphenyl-1-picrylhydrazyl) free radical. (author)

  3. Weinberg's Approach and Antisymmetric Tensor Fields

    CERN Document Server

    Dvoeglazov, V V

    2002-01-01

    We extend the previous series of articles \\cite{HPA} devoted to finding mappings between the Weinberg-Tucker-Hammer formalism and antisymmetric tensor fields. Now we take into account solutions of different parities of the Weinberg-like equations. Thus, the Proca, Duffin-Kemmer and Bargmann-Wigner formalisms are generalized.

  4. Radiation Forces and Torques without Stress (Tensors)

    Science.gov (United States)

    Bohren, Craig F.

    2011-01-01

    To understand radiation forces and torques or to calculate them does not require invoking photon or electromagnetic field momentum transfer or stress tensors. According to continuum electromagnetic theory, forces and torques exerted by radiation are a consequence of electric and magnetic fields acting on charges and currents that the fields induce…

  5. Pomeron as a Reggeized Tensor Glueball

    Institute of Scientific and Technical Information of China (English)

    MA Wei-Xing; A.W.Thomas; SHEN Peng-Nian; ZHOU Li-Juan

    2001-01-01

    We study gluonic content of the pomeron and propose that the pomeron could be a reggeized tensor glueball ζ(2230) with quantum numbers IG JPc = 0+2++.This conjecture is examined in high energy proton-proton elastic scattering,and the calculations lend a favorable support to our physical idea.``

  6. Tensors in image processing and computer vision

    CERN Document Server

    De Luis García, Rodrigo; Tao, Dacheng; Li, Xuelong

    2009-01-01

    Tensor signal processing is an emerging field with important applications to computer vision and image processing. This book presents the developments in this branch of signal processing, offering research and discussions by experts in the area. It is suitable for advanced students working in the area of computer vision and image processing.

  7. Introduction to vector and tensor analysis

    CERN Document Server

    Wrede, Robert C

    1972-01-01

    A broad introductory treatment, this volume examines general Cartesian coordinates, the cross product, Einstein's special theory of relativity, bases in general coordinate systems, maxima and minima of functions of two variables, line integrals, integral theorems, fundamental notions in n-space, Riemannian geometry, algebraic properties of the curvature tensor, and more. 1963 edition.

  8. Tensor Fields in Relativistic Quantum Mechanics

    CERN Document Server

    Dvoeglazov, Valeriy V

    2015-01-01

    We re-examine the theory of antisymmetric tensor fields and 4-vector potentials. We discuss corresponding massless limits. We analize the quantum field theory taking into account the mass dimensions of the notoph and the photon. Next, we deduced the gravitational field equations from relativistic quantum mechanics.

  9. Visualization and processing of tensor fields

    CERN Document Server

    Weickert, Joachim

    2007-01-01

    Presents information on the visualization and processing of tensor fields. This book serves as an overview for the inquiring scientist, as a basic foundation for developers and practitioners, and as a textbook for specialized classes and seminars for graduate and doctoral students.

  10. Tensors, differential forms, and variational principles

    CERN Document Server

    Lovelock, David

    1989-01-01

    Incisive, self-contained account of tensor analysis and the calculus of exterior differential forms, interaction between the concept of invariance and the calculus of variations. Emphasis is on analytical techniques, with large number of problems, from routine manipulative exercises to technically difficult assignments.

  11. Positivity of linear maps under tensor powers

    Energy Technology Data Exchange (ETDEWEB)

    Müller-Hermes, Alexander, E-mail: muellerh@ma.tum.de; Wolf, Michael M., E-mail: m.wolf@tum.de [Zentrum Mathematik, Technische Universität München, 85748 Garching (Germany); Reeb, David, E-mail: reeb.qit@gmail.com [Zentrum Mathematik, Technische Universität München, 85748 Garching (Germany); Institute for Theoretical Physics, Leibniz Universität Hannover, 30167 Hannover (Germany)

    2016-01-15

    We investigate linear maps between matrix algebras that remain positive under tensor powers, i.e., under tensoring with n copies of themselves. Completely positive and completely co-positive maps are trivial examples of this kind. We show that for every n ∈ ℕ, there exist non-trivial maps with this property and that for two-dimensional Hilbert spaces there is no non-trivial map for which this holds for all n. For higher dimensions, we reduce the existence question of such non-trivial “tensor-stable positive maps” to a one-parameter family of maps and show that an affirmative answer would imply the existence of non-positive partial transpose bound entanglement. As an application, we show that any tensor-stable positive map that is not completely positive yields an upper bound on the quantum channel capacity, which for the transposition map gives the well-known cb-norm bound. We, furthermore, show that the latter is an upper bound even for the local operations and classical communications-assisted quantum capacity, and that moreover it is a strong converse rate for this task.

  12. Dark energy in scalar-tensor theories

    Energy Technology Data Exchange (ETDEWEB)

    Moeller, J.

    2007-12-15

    We investigate several aspects of dynamical dark energy in the framework of scalar-tensor theories of gravity. We provide a classification of scalar-tensor coupling functions admitting cosmological scaling solutions. In particular, we recover that Brans-Dicke theory with inverse power-law potential allows for a sequence of background dominated scaling regime and scalar field dominated, accelerated expansion. Furthermore, we compare minimally and non-minimally coupled models, with respect to the small redshift evolution of the dark energy equation of state. We discuss the possibility to discriminate between different models by a reconstruction of the equation-of-state parameter from available observational data. The non-minimal coupling characterizing scalar-tensor models can - in specific cases - alleviate fine tuning problems, which appear if (minimally coupled) quintessence is required to mimic a cosmological constant. Finally, we perform a phase-space analysis of a family of biscalar-tensor models characterized by a specific type of {sigma}-model metric, including two examples from recent literature. In particular, we generalize an axion-dilaton model of Sonner and Townsend, incorporating a perfect fluid background consisting of (dark) matter and radiation. (orig.)

  13. Quantum tensor product structures are observable induced.

    Science.gov (United States)

    Zanardi, Paolo; Lidar, Daniel A; Lloyd, Seth

    2004-02-13

    It is argued that the partition of a quantum system into subsystems is dictated by the set of operationally accessible interactions and measurements. The emergence of a multipartite tensor product structure of the state space and the associated notion of quantum entanglement are then relative and observable induced. We develop a general algebraic framework aimed to formalize this concept.

  14. The magnetic stress tensor in magnetized matter

    CERN Document Server

    Espinosa, Olivier R; Espinosa, Olivier; Reisenegger, Andreas

    2003-01-01

    We derive the form of the magnetic stress tensor in a completely general, stationary magnetic medium, with an arbitrary magnetization field $vec M(vec r)$ and free current density $vec j(vec r)$. We start with the magnetic force density $vec f$ acting on a matter element, modelled as a collection of microscopic magnetic dipoles in addition to the free currents. We show that there is a unique tensor ${bf T}$ quadratic in the magnetic flux density $vec B(vec r)$ and the magnetic field $vec H(vec r)=vec B-4pivec M$ whose divergence is $nablacdot{bf T}=vec f$. In the limit $vec M=0$, the well-known vacuum magnetic stress tensor is recovered. However, the general form of the tensor is asymmetric, leading to a divergent angular acceleration for matter elements of vanishing size. We argue that this is not inconsistent, because it occurs only if $vec M$ and $vec B$ are not parallel, in which case the macroscopic field does indeed exert a torque on each of the microscopic dipoles, so this state is only possible if the...

  15. Local Tensor Radiation Conditions For Elastic Waves

    DEFF Research Database (Denmark)

    Krenk, S.; Kirkegaard, Poul Henning

    2001-01-01

    A local boundary condition is formulated, representing radiation of elastic waves from an arbitrary point source. The boundary condition takes the form of a tensor relation between the stress at a point on an arbitrarily oriented section and the velocity and displacement vectors at the point. The...

  16. Tensor Squeezed Limits and the Higuchi Bound

    CERN Document Server

    Bordin, Lorenzo; Mirbabayi, Mehrdad; Noreña, Jorge

    2016-01-01

    We point out that tensor consistency relations-i.e. the behavior of primordial correlation functions in the limit a tensor mode has a small momentum-are more universal than scalar consistency relations. They hold in the presence of multiple scalar fields and as long as anisotropies are diluted exponentially fast. When de Sitter isometries are approximately respected during inflation this is guaranteed by the Higuchi bound, which forbids the existence of light particles with spin: De Sitter space can support scalar hair but no curly hair. We discuss two indirect ways to look for the violation of tensor con- sistency relations in observations, as a signature of models in which inflation is not a strong isotropic attractor, such as solid inflation: (a) Graviton exchange contribution to the scalar four-point function; (b) Quadrupolar anisotropy of the scalar power spectrum due to super-horizon tensor modes. This anisotropy has a well-defined statistics which can be distinguished from cases in which the background...

  17. Tensor correlations in nuclei and exlusive electron scattering

    CERN Document Server

    Ryckebusch, J; Van Nespen, W; Debruyne, D

    2000-01-01

    The effect of tensor nucleon-nucleon correlations upon exclusive and semi-exclusive electronuclear reactions is studied. Differential cross sections for the semi-exclusive ^{16}O(e,e'p) and exclusive ^{16}O(e,e'pn) processes are computed by explicitly evaluating the dynamical electromagnetic coupling to a tensor correlated nucleon pair. In both reaction channels the tensor correlations contribute in a very substantial way. Tensor correlations are found to generate more electronuclear strength than central Jastrow correlations do.

  18. Hard X-ray photoelectron spectra (HXPES) of bulk non-conductor vitreous SiO{sub 2}: Minimum linewidths and surface chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Y.F., E-mail: Yongfeng.hu@lightsource.ca [Canadian Light Source, Saskatoon, SK (Canada); Xiao, Q.; Wang, D.; Cui, X. [Canadian Light Source, Saskatoon, SK (Canada); Nesbitt, H.W. [Department of Earth Sciences, University of Western Ontario, London, ONT (Canada); Bancroft, G.M. [Department of Chemistry, University of Western Ontario, London, ONT (Canada)

    2015-07-15

    Highlights: • Electronic structure of non-conducting glass studied by hard X-ray photoelectron spectroscopy. • A thin film of Cr was deposited on the vitreous SiO{sub 2} glass to overcome the sample charging. • Excellent O 1s and Si 1s linewidths were obtained, matching those reported using the laboratory based Kratos Axis Ultra spectrometer equipped with a magnetic compensation system. • The bulk and interface states of non-conducting samples are studied as a function of photon energy. - Abstract: Hard X-ray photoelectron spectra (2200 eV to 5000 eV photon energies) have been obtained for the first time on a bulk non-conductor, vitreous SiO{sub 2}, on a high resolution (E/ΔE of 10,000) synchrotron beamline at the Canadian Light Source (CLS). To minimize charging and differential charging, the SiO{sub 2} was coated with very thin layers (0.5 to 1.5 nm) of Cr metal. The O 1s linewidth obtained at 2500 eV photon energy was 1.26 eV—the minimum linewidth for SiO{sub 2}—and in good agreement with that obtained at 1486 eV on a Kratos Axis Ultra spectrometer equipped with a magnetic charge compensation system. The Si 1s linewidth of 1.5 eV, somewhat broader than that previously obtained at 1486 eV on the Si 2p{sub 3/2} line of 1.16 eV, is mainly due to the much larger inherent Si 1s linewidth (0.5 eV) compared to the inherent Si 2p linewidth (<0.1 eV). Both linewidths are dominated by the large final state vibrational broadening previously described. The Cr coating produces surface monolayers of interfacial Cr “suboxide” (Cr-subox), Cr metal, and a surface Cr oxide (Cr-surfox). Cr-subox (Si−O−Cr) gives rise to the weak near-surface Si 1s peak, while both oxides give rise to both the weak surface O 1s peak and the Cr 2p oxide peak. Both the O 1s and Si 1s surface peaks are shifted by ∼2 eV relative to the large bulk Si 1s and O 1s peaks. The weak Si 1s and O 1s surface peaks along with the Cr 2p oxide peak decrease in intensity greatly as the photon

  19. Tensor algebra and tensor analysis for engineers with applications to continuum mechanics

    CERN Document Server

    Itskov, Mikhail

    2015-01-01

    This is the fourth and revised edition of a well-received book that aims at bridging the gap between the engineering course of tensor algebra on the one side and the mathematical course of classical linear algebra on the other side. In accordance with the contemporary way of scientific publications, a modern absolute tensor notation is preferred throughout. The book provides a comprehensible exposition of the fundamental mathematical concepts of tensor calculus and enriches the presented material with many illustrative examples. In addition, the book also includes advanced chapters dealing with recent developments in the theory of isotropic and anisotropic tensor functions and their applications to continuum mechanics. Hence, this monograph addresses graduate students as well as scientists working in this field. In each chapter numerous exercises are included, allowing for self-study and intense practice. Solutions to the exercises are also provided.

  20. Conductivity tensor mapping of the human brain using diffusion tensor MRI

    Science.gov (United States)

    Tuch, David S.; Wedeen, Van J.; Dale, Anders M.; George, John S.; Belliveau, John W.

    2001-09-01

    Knowledge of the electrical conductivity properties of excitable tissues is essential for relating the electromagnetic fields generated by the tissue to the underlying electrophysiological currents. Efforts to characterize these endogenous currents from measurements of the associated electromagnetic fields would significantly benefit from the ability to measure the electrical conductivity properties of the tissue noninvasively. Here, using an effective medium approach, we show how the electrical conductivity tensor of tissue can be quantitatively inferred from the water self-diffusion tensor as measured by diffusion tensor magnetic resonance imaging. The effective medium model indicates a strong linear relationship between the conductivity and diffusion tensor eigenvalues (respectively, σ and d) in agreement with theoretical bounds and experimental measurements presented here (σ/d ≈ 0.844 ± 0.0545 S·s/mm3, r2 = 0.945). The extension to other biological transport phenomena is also discussed.

  1. Multidimensional seismic data reconstruction using tensor analysis

    Science.gov (United States)

    Kreimer, Nadia

    Exploration seismology utilizes the seismic wavefield for prospecting oil and gas. The seismic reflection experiment consists on deploying sources and receivers in the surface of an area of interest. When the sources are activated, the receivers measure the wavefield that is reflected from different subsurface interfaces and store the information as time-series called traces or seismograms. The seismic data depend on two source coordinates, two receiver coordinates and time (a 5D volume). Obstacles in the field, logistical and economical factors constrain seismic data acquisition. Therefore, the wavefield sampling is incomplete in the four spatial dimensions. Seismic data undergoes different processes. In particular, the reconstruction process is responsible for correcting sampling irregularities of the seismic wavefield. This thesis focuses on the development of new methodologies for the reconstruction of multidimensional seismic data. This thesis examines techniques based on tensor algebra and proposes three methods that exploit the tensor nature of the seismic data. The fully sampled volume is low-rank in the frequency-space domain. The rank increases when we have missing traces and/or noise. The methods proposed perform rank reduction on frequency slices of the 4D spatial volume. The first method employs the Higher-Order Singular Value Decomposition (HOSVD) immersed in an iterative algorithm that reinserts weighted observations. The second method uses a sequential truncated SVD on the unfoldings of the tensor slices (SEQ-SVD). The third method formulates the rank reduction problem as a convex optimization problem. The measure of the rank is replaced by the nuclear norm of the tensor and the alternating direction method of multipliers (ADMM) minimizes the cost function. All three methods have the interesting property that they are robust to curvature of the reflections, unlike many reconstruction methods. Finally, we present a comparison between the methods

  2. The operator tensor formulation of quantum theory.

    Science.gov (United States)

    Hardy, Lucien

    2012-07-28

    In this paper, we provide what might be regarded as a manifestly covariant presentation of discrete quantum theory. A typical quantum experiment has a bunch of apparatuses placed so that quantum systems can pass between them. We regard each use of an apparatus, along with some given outcome on the apparatus (a certain detector click or a certain meter reading for example), as an operation. An operation (e.g. B(b(2)a(3))(a(1))) can have zero or more quantum systems inputted into it and zero or more quantum systems outputted from it. The operation B(b(2)a(3))(a(1)) has one system of type a inputted, and one system of type b and one system of type a outputted. We can wire together operations to form circuits, for example, A(a(1))B(b(2)a(3))(a(1))C(b(2)a(3)). Each repeated integer label here denotes a wire connecting an output to an input of the same type. As each operation in a circuit has an outcome associated with it, a circuit represents a set of outcomes that can happen in a run of the experiment. In the operator tensor formulation of quantum theory, each operation corresponds to an operator tensor. For example, the operation B(b(2)a(3))(a(1)) corresponds to the operator tensor B(b(2)a(3))(a(1)). Further, the probability for a general circuit is given by replacing operations with corresponding operator tensors as in Prob(A(a(1))B(b(2)a(3))(a(1))C(b(2)a(3))) = Â(a(1))B(b(2)a(3))(a(1))C(b(2)a(3)). Repeated integer labels indicate that we multiply in the associated subspace and then take the partial trace over that subspace. Operator tensors must be physical (namely, they must have positive input transpose and satisfy a certain normalization condition).

  3. Efficient MATLAB computations with sparse and factored tensors.

    Energy Technology Data Exchange (ETDEWEB)

    Bader, Brett William; Kolda, Tamara Gibson (Sandia National Lab, Livermore, CA)

    2006-12-01

    In this paper, the term tensor refers simply to a multidimensional or N-way array, and we consider how specially structured tensors allow for efficient storage and computation. First, we study sparse tensors, which have the property that the vast majority of the elements are zero. We propose storing sparse tensors using coordinate format and describe the computational efficiency of this scheme for various mathematical operations, including those typical to tensor decomposition algorithms. Second, we study factored tensors, which have the property that they can be assembled from more basic components. We consider two specific types: a Tucker tensor can be expressed as the product of a core tensor (which itself may be dense, sparse, or factored) and a matrix along each mode, and a Kruskal tensor can be expressed as the sum of rank-1 tensors. We are interested in the case where the storage of the components is less than the storage of the full tensor, and we demonstrate that many elementary operations can be computed using only the components. All of the efficiencies described in this paper are implemented in the Tensor Toolbox for MATLAB.

  4. A preliminary report on the development of MATLAB tensor classes for fast algorithm prototyping.

    Energy Technology Data Exchange (ETDEWEB)

    Bader, Brett William; Kolda, Tamara Gibson (Sandia National Laboratories, Livermore, CA)

    2004-07-01

    We describe three MATLAB classes for manipulating tensors in order to allow fast algorithm prototyping. A tensor is a multidimensional or N-way array. We present a tensor class for manipulating tensors which allows for tensor multiplication and 'matricization.' We have further added two classes for representing tensors in decomposed format: cp{_}tensor and tucker{_}tensor. We demonstrate the use of these classes by implementing several algorithms that have appeared in the literature.

  5. Structure-based predictions of 13C-NMR chemical shifts for a series of 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indoles derivatives using GA-based MLR method

    Science.gov (United States)

    Ghavami, Raouf; Sadeghi, Faridoon; Rasouli, Zolikha; Djannati, Farhad

    2012-12-01

    Experimental values for the 13C NMR chemical shifts (ppm, TMS = 0) at 300 K ranging from 96.28 ppm (C4' of indole derivative 17) to 159.93 ppm (C4' of indole derivative 23) relative to deuteride chloroform (CDCl3, 77.0 ppm) or dimethylsulfoxide (DMSO, 39.50 ppm) as internal reference in CDCl3 or DMSO-d6 solutions have been collected from literature for thirty 2-functionalized 5-(methylsulfonyl)-1-phenyl-1H-indole derivatives containing different substituted groups. An effective quantitative structure-property relationship (QSPR) models were built using hybrid method combining genetic algorithm (GA) based on stepwise selection multiple linear regression (SWS-MLR) as feature-selection tools and correlation models between each carbon atom of indole derivative and calculated descriptors. Each compound was depicted by molecular structural descriptors that encode constitutional, topological, geometrical, electrostatic, and quantum chemical features. The accuracy of all developed models were confirmed using different types of internal and external procedures and various statistical tests. Furthermore, the domain of applicability for each model which indicates the area of reliable predictions was defined.

  6. Tensor RG calculations and quantum simulations near criticality

    CERN Document Server

    Meurice, Y; Tsai, Shan-Wen; Unmuth-Yockey, J; Yang, Li-Ping; Zhang, Jin

    2016-01-01

    We discuss the reformulation of the O(2) model with a chemical potential and the Abelian Higgs model on a 1+1 dimensional space-time lattice using the Tensor Renormalization Group (TRG) method. The TRG allows exact blocking and connects smoothly the classical Lagrangian approach to the quantum Hamiltonian approach. We calculate the entanglement entropy in the superfluid phase of the O(2) model and show that it approximately obeys the logarithmic Calabrese-Cardy scaling obtained from Conformal Field Theory (CFT). We calculate the Polyakov loop in the Abelian Higgs model and discuss the possibility of a deconfinement transition at finite volume. We propose Bose-Hubbard Hamiltonians implementable on optical lattices as quantum simulators for CFT models.

  7. On some properties of nonnegative weakly irreducible tensors

    CERN Document Server

    Yang, Yuning

    2011-01-01

    In this paper, we mainly focus on how to generalize some conclusions from \\emph{nonnegative irreducible tensors} to \\emph{nonnegative weakly irreducible tensors}. To do so, a basic lemma as Lemma 3.1 of \\cite{s11} is proven using new tools. First, we define the stochastic tensor. Then we show that every nonnegative weakly irreducible tensor with spectral radius be 1 is diagonally similar to a unique weakly irreducible stochastic tensor. Based on it, we prove some important lemmas, which help us to generalize the results.

  8. Testing gravity theories using tensor perturbations

    Science.gov (United States)

    Lin, Weikang; Ishak, Mustapha

    2016-12-01

    Primordial gravitational waves constitute a promising probe of the very early Universe and the laws of gravity. We study in this work changes to tensor-mode perturbations that can arise in various proposed modified gravity theories. These include additional friction effects, nonstandard dispersion relations involving a massive graviton, a modified speed, and a small-scale modification. We introduce a physically motivated parametrization of these effects and use current available data to obtain exclusion regions in the parameter spaces. Taking into account the foreground subtraction, we then perform a forecast analysis focusing on the tensor-mode modified-gravity parameters as constrained by the future experiments COrE, Stage-IV and PIXIE. For a fiducial value of the tensor-to-scalar ratio r =0.01 , we find that an additional friction of 3.5-4.5% compared to GR will be detected at 3 -σ by these experiments, while a decrease in friction will be more difficult to detect. The speed of gravitational waves needs to be by 5-15% different from the speed of light for detection. We find that the minimum detectable graviton mass is about 7.8 - 9.7 ×10-33 eV , which is of the same order of magnitude as the graviton mass that allows massive gravity theories to produce late-time cosmic acceleration. Finally, we study the tensor-mode perturbations in modified gravity during inflation using our parametrization. We find that, in addition to being related to r , the tensor spectral index would be related to the friction parameter ν0 by nT=-3 ν0-r /8 . Assuming that the friction parameter is unchanged throughout the history of the Universe, and that ν0 is much larger than r , the future experiments considered here will be able to distinguish this modified-gravity consistency relation from the standard inflation consistency relation, and thus can be used as a further test of modified gravity. In summary, tensor-mode perturbations and cosmic-microwave-background B

  9. Tensor renormalization group methods for spin and gauge models

    Science.gov (United States)

    Zou, Haiyuan

    The analysis of the error of perturbative series by comparing it to the exact solution is an important tool to understand the non-perturbative physics of statistical models. For some toy models, a new method can be used to calculate higher order weak coupling expansion and modified perturbation theory can be constructed. However, it is nontrivial to generalize the new method to understand the critical behavior of high dimensional spin and gauge models. Actually, it is a big challenge in both high energy physics and condensed matter physics to develop accurate and efficient numerical algorithms to solve these problems. In this thesis, one systematic way named tensor renormalization group method is discussed. The applications of the method to several spin and gauge models on a lattice are investigated. theoretically, the new method allows one to write an exact representation of the partition function of models with local interactions. E.g. O(N) models, Z2 gauge models and U(1) gauge models. Practically, by using controllable approximations, results in both finite volume and the thermodynamic limit can be obtained. Another advantage of the new method is that it is insensitive to sign problems for models with complex coupling and chemical potential. Through the new approach, the Fisher's zeros of the 2D O(2) model in the complex coupling plane can be calculated and the finite size scaling of the results agrees well with the Kosterlitz-Thouless assumption. Applying the method to the O(2) model with a chemical potential, new phase diagram of the models can be obtained. The structure of the tensor language may provide a new tool to understand phase transition properties in general.

  10. Low-energy theory for strained graphene: an approach up to second-order in the strain tensor

    Science.gov (United States)

    Oliva-Leyva, Maurice; Wang, Chumin

    2017-04-01

    An analytical study of low-energy electronic excited states in uniformly strained graphene is carried out up to second-order in the strain tensor. We report a new effective Dirac Hamiltonian with an anisotropic Fermi velocity tensor, which reveals the graphene trigonal symmetry being absent in first-order low-energy theories. In particular, we demonstrate the dependence of the Dirac-cone elliptical deformation on the stretching direction with respect to graphene lattice orientation. We further analytically calculate the optical conductivity tensor of strained graphene and its transmittance for a linearly polarized light with normal incidence. Finally, the obtained analytical expression of the Dirac point shift allows a better determination and understanding of pseudomagnetic fields induced by nonuniform strains.

  11. A gravito-electromagnetic analogy based on tidal tensors

    CERN Document Server

    Costa, L F; Herdeiro, Carlos A. R.

    2006-01-01

    We propose a new approach to a physical analogy between General Relativity and Electromagnetism, based on comparing tidal tensors of both theories. Using this approach we write a covariant form for the gravitational analogues of the Maxwell equations, from which the regime of validity of the analogy becomes manifest. Two explicit realisations of the analogy are given. The first one matches linearised gravitational tidal tensors to exact electromagnetic tidal tensors in Minkwoski spacetime. The second one matches exact magnetic gravitational tidal tensors for ultra-stationary metrics to exact magnetic tidal tensors of electromagnetism in curved spaces. We then establish a new proof for a class of tensor identities that define invariants of the type $\\vec{E}^2-\\vec{B}^2$ and $\\vec{E}\\cdot\\vec{B}$, and we exhibit the invariants built from tidal tensors in both gravity and electromagnetism. We contrast our approach with the two gravito-electromagnetic analogies commonly found in the literature, which are reviewed...

  12. Exploring the Tensor Networks/AdS Correspondence

    CERN Document Server

    Bhattacharyya, Arpan; Hung, Ling-Yan; Liu, Si-Nong

    2016-01-01

    In this paper we study the recently proposed tensor networks/AdS correspondence. We found that the Coxeter group is a useful tool to describe tensor networks in a negatively curved space. Study- ing generic tensor network populated by perfect tensors, we find that the physical wave function generically do not admit any connected correlation functions of local operators. To remedy the problem, we assume that wavefunctions admitting such semi-classical gravitational interpretation are composed of tensors close to, but not exactly perfect tensors. Computing corrections to the connected two point correlation functions, the leading contribution is given by structures related to geodesics connecting the operators inserted at the boundary physical dofs. Such considerations admits generalizations at least to three point functions. This is highly suggestive of the emergence of the analogues of Witten diagrams in the tensor network. The perturbations alone however do not give the right entanglement spectrum. Using the ...

  13. Tensors the mathematics of relativity and continuum mechanics

    CERN Document Server

    Das, A J

    2007-01-01

    Tensors: The Mathematics of Relativity Theory and Continuum Mechanics, by Anadijiban Das, emerged from courses taught over the years at the University College of Dublin, Carnegie-Mellon University and Simon Fraser University. This book will serve readers well as a modern introduction to the theories of tensor algebra and tensor analysis. Throughout Tensors, examples and worked-out problems are furnished from the theory of relativity and continuum mechanics. Topics covered in this book include, but are not limited to: -tensor algebra -differential manifold -tensor analysis -differential forms -connection forms -curvature tensors -Riemannian and pseudo-Riemannian manifolds The extensive presentation of the mathematical tools, examples and problems make the book a unique text for the pursuit of both the mathematical relativity theory and continuum mechanics.

  14. Algebraic and computational aspects of real tensor ranks

    CERN Document Server

    Sakata, Toshio; Miyazaki, Mitsuhiro

    2016-01-01

    This book provides comprehensive summaries of theoretical (algebraic) and computational aspects of tensor ranks, maximal ranks, and typical ranks, over the real number field. Although tensor ranks have been often argued in the complex number field, it should be emphasized that this book treats real tensor ranks, which have direct applications in statistics. The book provides several interesting ideas, including determinant polynomials, determinantal ideals, absolutely nonsingular tensors, absolutely full column rank tensors, and their connection to bilinear maps and Hurwitz-Radon numbers. In addition to reviews of methods to determine real tensor ranks in details, global theories such as the Jacobian method are also reviewed in details. The book includes as well an accessible and comprehensive introduction of mathematical backgrounds, with basics of positive polynomials and calculations by using the Groebner basis. Furthermore, this book provides insights into numerical methods of finding tensor ranks through...

  15. Gamow-Teller resonances and a separable approximation for Skyrme tensor interactions

    Directory of Open Access Journals (Sweden)

    Severyukhin A. P.

    2012-12-01

    Full Text Available A finite rank separable approximation for the quasiparticle random phase approximation (QRPA with Skyrme interactions is applied to study properties of the Gamow-Teller (GT resonances in the neutron-rich Cd isotopes. This approximation enables one to reduce considerably the dimension of matrix that must be diagonalized to perform QRPA calculations in a very large configuration space. Our results from the SGII Skyrme interaction with the tensor interactions and the density-dependent zero-range pairing interaction show that the GT distribution is noticeably modified when the tensor correlations are taken into account. In particular, for 130Cd the dominant peak is moved 3.6 MeV downward and 10% of the GT distribution is shifted to the high excitation energy region near E=50MeV.

  16. Energy-momentum tensor on the lattice: non-perturbative renormalization in Yang--Mills theory

    CERN Document Server

    Giusti, Leonardo

    2015-01-01

    We construct an energy-momentum tensor on the lattice which satisfies the appropriate Ward Identities (WIs) and has the right trace anomaly in the continuum limit. It is defined by imposing suitable WIs associated to the Poincare` invariance of the continuum theory. These relations come forth when the length of the box in the temporal direction is finite, and they take a particularly simple form if the coordinate and the periodicity axes are not aligned. We implement the method for the SU(3) Yang--Mills theory discretized with the standard Wilson action in presence of shifted boundary conditions in the (short) temporal direction. By carrying out extensive numerical simulations, the renormalization constants of the traceless components of the tensor are determined with a precision of roughly half a percent for values of the bare coupling constant in the range 0<= g^2_0<=1.

  17. Improving Tensor Based Recommenders with Clustering

    DEFF Research Database (Denmark)

    Leginus, Martin; Dolog, Peter; Zemaitis, Valdas

    2012-01-01

    Social tagging systems (STS) model three types of entities (i.e. tag-user-item) and relationships between them are encoded into a 3-order tensor. Latent relationships and patterns can be discovered by applying tensor factorization techniques like Higher Order Singular Value Decomposition (HOSVD......), Canonical Decomposition etc. STS accumulate large amount of sparse data that restricts factorization techniques to detect latent relations and also significantly slows down the process of a factorization. We propose to reduce tag space by exploiting clustering techniques so that the quality...... of the recommendations and execution time are improved and memory requirements are decreased. The clustering is motivated by the fact that many tags in a tag space are semantically similar thus the tags can be grouped. Finally, promising experimental results are presented...

  18. Tensor modes on the string theory landscape

    CERN Document Server

    Westphal, Alexander

    2012-01-01

    We attempt an estimate for the distribution of the tensor mode fraction $r$ over the landscape of vacua in string theory. The dynamics of eternal inflation and quantum tunneling lead to a kind of democracy on the landscape, providing no bias towards large-field or small-field inflation regardless of the class of measure. The tensor mode fraction then follows the number frequency distributions of inflationary mechanisms of string theory over the landscape. We show that an estimate of the relative number frequencies for small-field vs large-field inflation, while unattainable on the whole landscape, may be within reach as a regional answer for warped Calabi-Yau flux compactifications of type IIB string theory.

  19. Oscillating Chiral Tensor Spectrum from Axionic Inflation

    CERN Document Server

    Obata, Ippei

    2016-01-01

    We study the axionic inflation with a modulated potential and examine if the primordial tensor power spectrum exhibits oscillatory feature, which is testable with future space-based gravitational wave experiments such as DECIGO and BBO. In the case of the single-field axion monodromy inflation, it turns out that it is difficult to detect the oscillation in the spectrum due to suppression of the sub-Planckian decay constant of axion. On the other hand, in the case of aligned chromo-natural inflation where the axion is coupled to a SU(2) gauge field, it turns out that the sizable oscillation in the tensor spectrum can occur due to the enhancement of chiral gravitational waves sourced by the gauge field. We expect that this feature will be a new probe to axion phenomenologies in early universe through the chiral gravitational waves.

  20. Damage Tensor Analysis on Regional Seismic Status

    Institute of Scientific and Technical Information of China (English)

    Zhong Jimao; Cheng Wanzheng

    2006-01-01

    In this paper, we researched the regional seismic status by using theories of the Damage Mechanics. The macroscopic damage status of the earth crust block, which is caused by earthquake fracture, is described with several concepts-the damage degree, the damage rate and the strain rate. In the earthquake process, the average strain rate of the studied block is equal to the sum of all seismic moment tensors of the earthquakes taking place in unit time and physical volume. To describe the anisotropy of microdamage of the crust block, we use the damage tensor that is expressed in the fissure density. By means of the transformation from the focal coordinate system to the observation system, we obtained the external normal vector of the focal fault plane expressed in its observation system and obtained the macrodamage degree of the researched block, which is calculated in dyadic. This provides a new analysis method for recognizing the underground damage status and the stress status.

  1. Tensor modes on the string theory landscape

    Energy Technology Data Exchange (ETDEWEB)

    Westphal, Alexander

    2012-06-15

    We attempt an estimate for the distribution of the tensor mode fraction r over the landscape of vacua in string theory. The dynamics of eternal inflation and quantum tunneling lead to a kind of democracy on the landscape, providing no bias towards large-field or small-field inflation regardless of the class of measure. The tensor mode fraction then follows the number frequency distributions of inflationary mechanisms of string theory over the landscape. We show that an estimate of the relative number frequencies for small-field vs large-field inflation, while unattainable on the whole landscape, may be within reach as a regional answer for warped Calabi-Yau flux compactifications of type IIB string theory.

  2. Extended Scalar-Tensor Theories of Gravity

    CERN Document Server

    Crisostomi, Marco; Tasinato, Gianmassimo

    2016-01-01

    We determine new consistent scalar-tensor theories of gravity, with potentially interesting cosmological applications. We develop a general method to find the conditions for the existence of a primary constraint, which is necessary to prevent the propagation of an additional dangerous mode associated with higher order equations of motion. We then classify the most general, consistent scalar-tensor theories that are at most quadratic in the second derivatives of the scalar field. In addition, we investigate the possible connection between these theories and (beyond) Horndeski through conformal and disformal transformations. Finally, we point out that these theories can be associated with new operators in the effective field theory of dark energy, which might open up new possibilities to test dark energy models in future surveys.

  3. Derived Metric Tensors for Flow Surface Visualization.

    Science.gov (United States)

    Obermaier, H; Joy, K I

    2012-12-01

    Integral flow surfaces constitute a widely used flow visualization tool due to their capability to convey important flow information such as fluid transport, mixing, and domain segmentation. Current flow surface rendering techniques limit their expressiveness, however, by focusing virtually exclusively on displacement visualization, visually neglecting the more complex notion of deformation such as shearing and stretching that is central to the field of continuum mechanics. To incorporate this information into the flow surface visualization and analysis process, we derive a metric tensor field that encodes local surface deformations as induced by the velocity gradient of the underlying flow field. We demonstrate how properties of the resulting metric tensor field are capable of enhancing present surface visualization and generation methods and develop novel surface querying, sampling, and visualization techniques. The provided results show how this step towards unifying classic flow visualization and more advanced concepts from continuum mechanics enables more detailed and improved flow analysis.

  4. Entanglement, Tensor Networks and Black Hole Horizons

    CERN Document Server

    Molina-Vilaplana, Javier

    2014-01-01

    We elaborate on a previous proposal by Hartman and Maldacena on a tensor network which accounts for the scaling of the entanglement entropy in a system at a finite temperature. In this construction, the ordinary entanglement renormalization flow given by the class of tensor networks known as the Multi Scale Entanglement Renormalization Ansatz (MERA), is supplemented by an additional entanglement structure at the length scale fixed by the temperature. The network comprises two copies of a MERA circuit with a fixed number of layers and a pure matrix product state which joins both copies by entangling the infrared degrees of freedom of both MERA networks. The entanglement distribution within this bridge state defines reduced density operators on both sides which cause analogous effects to the presence of a black hole horizon when computing the entanglement entropy at finite temperature in the AdS/CFT correspondence. The entanglement and correlations during the thermalization process of a system after a quantum q...

  5. Scalable tensor factorizations for incomplete data

    DEFF Research Database (Denmark)

    Acar, Evrim; Dunlavy, Daniel M.; KOlda, Tamara G.

    2011-01-01

    The problem of incomplete data—i.e., data with missing or unknown values—in multi-way arrays is ubiquitous in biomedical signal processing, network traffic analysis, bibliometrics, social network analysis, chemometrics, computer vision, communication networks, etc. We consider the problem of how...... to factorize data sets with missing values with the goal of capturing the underlying latent structure of the data and possibly reconstructing missing values (i.e., tensor completion). We focus on one of the most well-known tensor factorizations that captures multi-linear structure, CANDECOMP/PARAFAC (CP......-WOPT on two real-world applications: a novel EEG (electroencephalogram) application where missing data is frequently encountered due to disconnections of electrodes and the problem of modeling computer network traffic where data may be absent due to the expense of the data collection process....

  6. Scalable Tensor Factorizations with Missing Data

    DEFF Research Database (Denmark)

    Acar, Evrim; Dunlavy, Daniel M.; Kolda, Tamara G.

    2010-01-01

    The problem of missing data is ubiquitous in domains such as biomedical signal processing, network trac analysis, bibliometrics, social network analysis, chemometrics, computer vision, and communication networks|all domains in which data collection is subject to occasional errors. Moreover......, these data sets can be quite large and have more than two axes of variation, e.g., sender, receiver, time. Many applications in those domains aim to capture the underlying latent structure of the data; in other words, they need to factorize data sets with missing entries. If we cannot address the problem...... of missing data, many important data sets will be discarded or improperly analyzed. Therefore, we need a robust and scalable approach for factorizing multi-way arrays (i.e., tensors) in the presence of missing data. We focus on one of the most well-known tensor factorizations, CANDECOMP/PARAFAC (CP...

  7. Review of Scalars, Vectors, Tensors, and Dyads

    Science.gov (United States)

    Schnack, Dalton D.

    In MHD, we will deal with relationships between quantities such as the magnetic field and the velocity that have both magnitude and direction. These quantities are examples of vectors (or, as we shall soon see, pseudovectors). The basic concepts of scalar and vector quantities are introduced early in any scientific education. However, to formulate the laws of MHD precisely, it will be necessary to generalize these ideas and to introduce the less familiar concepts of matrices, tensors, and dyads. The ability to understand and manipulate these abstract mathematical concepts is essential to learning MHD. Therefore, for the sake of both reference and completeness, this lecture is about the mathematical properties of scalars, vectors, matrices, tensors, and dyads. If you are already an expert, or think you are, please skip class and go on to Lecture 3. You can always refer back here if needed!

  8. Fermionic orbital optimisation in tensor network states

    CERN Document Server

    Krumnow, C; Eisert, J

    2015-01-01

    Tensor network states and specifically matrix-product states have proven to be a powerful tool for simulating ground states of strongly correlated spin models. Recently, they have also been applied to interacting fermionic problems, specifically in the context of quantum chemistry. A new freedom arising in such non-local fermionic systems is the choice of orbitals, it being far from clear what choice of fermionic orbitals to make. In this work, we propose a way to overcome this challenge. We suggest a method intertwining the optimisation over matrix product states with suitable fermionic Gaussian mode transformations, hence bringing the advantages of both approaches together. The described algorithm generalises basis changes in the spirit of the Hartree-Fock methods to matrix-product states, and provides a black box tool for basis optimisations in tensor network methods.

  9. Monte Carlo Volcano Seismic Moment Tensors

    Science.gov (United States)

    Waite, G. P.; Brill, K. A.; Lanza, F.

    2015-12-01

    Inverse modeling of volcano seismic sources can provide insight into the geometry and dynamics of volcanic conduits. But given the logistical challenges of working on an active volcano, seismic networks are typically deficient in spatial and temporal coverage; this potentially leads to large errors in source models. In addition, uncertainties in the centroid location and moment-tensor components, including volumetric components, are difficult to constrain from the linear inversion results, which leads to a poor understanding of the model space. In this study, we employ a nonlinear inversion using a Monte Carlo scheme with the objective of defining robustly resolved elements of model space. The model space is randomized by centroid location and moment tensor eigenvectors. Point sources densely sample the summit area and moment tensors are constrained to a randomly chosen geometry within the inversion; Green's functions for the random moment tensors are all calculated from modeled single forces, making the nonlinear inversion computationally reasonable. We apply this method to very-long-period (VLP) seismic events that accompany minor eruptions at Fuego volcano, Guatemala. The library of single force Green's functions is computed with a 3D finite-difference modeling algorithm through a homogeneous velocity-density model that includes topography, for a 3D grid of nodes, spaced 40 m apart, within the summit region. The homogenous velocity and density model is justified by long wavelength of VLP data. The nonlinear inversion reveals well resolved model features and informs the interpretation through a better understanding of the possible models. This approach can also be used to evaluate possible station geometries in order to optimize networks prior to deployment.

  10. Pressure Tensor of Nanoscopic Liquid Drops

    Directory of Open Access Journals (Sweden)

    José G. Segovia-López

    2015-04-01

    Full Text Available This study describes the structure of an inhomogeneous fluid of one or several components that forms a spherical interface. Using the stress tensor of Percus–Romero, which depends on the density of one particle and the intermolecular potential, it provides an analytical development leading to the microscopic expressions of the pressure differences and the interfacial properties of both systems. The results are compared with a previous study and agree with the description of the mean field.

  11. Inflation in anisotropic scalar-tensor theories

    Energy Technology Data Exchange (ETDEWEB)

    Pimentel, L.O.; Stein-Schabes, J.

    1989-01-05

    The existence of an inflationary phase in anisotropic scalar-tensor theories is investigated by means of a conformal transformation that allows us to rewrite these theories as gravity minimally coupled to a scalar field with a non-trivial potential. We then use the explicit form of the potential and the no hair theorem to conclude that there is an inflationary phase in all open or flat anisotropic spacetimes in these theories. Several examples are constructed where the effect becomes manifest.

  12. Inflation in anisotropic scalar-tensor theories

    Science.gov (United States)

    Pimentel, Luis O.; Stein-Schabes, Jaime

    1988-01-01

    The existence of an inflationary phase in anisotropic Scalar-Tensor Theories is investigated by means of a conformal transformation that allows us to rewrite these theories as gravity minimally coupled to a scalar field with a nontrivial potential. The explicit form of the potential is then used and the No Hair Theorem concludes that there is an inflationary phase in all open or flat anisotropic spacetimes in these theories. Several examples are constructed where the effect becomes manifest.

  13. Dissecting CFT Correlators and String Amplitudes. Conformal Blocks and On-Shell Recursion for General Tensor Fields

    Energy Technology Data Exchange (ETDEWEB)

    Hansen, Tobias

    2015-07-15

    This thesis covers two main topics: the tensorial structure of quantum field theory correlators in general spacetime dimensions and a method for computing string theory scattering amplitudes directly in target space. In the first part tensor structures in generic bosonic CFT correlators and scattering amplitudes are studied. To this end arbitrary irreducible tensor representations of SO(d) (traceless mixed-symmetry tensors) are encoded in group invariant polynomials, by contracting with sets of commuting and anticommuting polarization vectors which implement the index symmetries of the tensors. The tensor structures appearing in CFT{sub d} correlators can then be inferred by studying these polynomials in a d + 2 dimensional embedding space. It is shown with an example how these correlators can be used to compute general conformal blocks describing the exchange of mixed-symmetry tensors in four-point functions, which are crucial for advancing the conformal bootstrap program to correlators of operators with spin. Bosonic string theory lends itself as an ideal example for applying the same methods to scattering amplitudes, due to its particle spectrum of arbitrary mixed-symmetry tensors. This allows in principle the definition of on-shell recursion relations for string theory amplitudes. A further chapter introduces a different target space definition of string scattering amplitudes. As in the case of on-shell recursion relations, the amplitudes are expressed in terms of their residues via BCFW shifts. The new idea here is that the residues are determined by use of the monodromy relations for open string theory, avoiding the infinite sums over the spectrum arising in on-shell recursion relations. Several checks of the method are presented, including a derivation of the Koba-Nielsen amplitude in the bosonic string. It is argued that this method provides a target space definition of the complete S-matrix of string theory at tree-level in a at background in terms of a

  14. On the calculation of Mossbauer isomer shift

    NARCIS (Netherlands)

    Filatov, Michael

    2007-01-01

    A quantum chemical computational scheme for the calculation of isomer shift in Mossbauer spectroscopy is suggested. Within the described scheme, the isomer shift is treated as a derivative of the total electronic energy with respect to the radius of a finite nucleus. The explicit use of a finite nuc

  15. Effective elasticity tensor of a periodic composite

    Science.gov (United States)

    Nunan, Kevin C.; Keller, Joseph B.

    THE EFFECTIVE elasticity tensor of a composite is defined to be the four-tensor C which relates the average stress to the average strain. We determine it for an array of rigid spheres centered on the points of a periodic lattice in a homogeneous isotropic elastic medium. We first express C in terms of the traction exerted on a single sphere by the medium, and then derive an integral equation for this traction. We solve this equation numerically for simple, body-centered and face-centered cubic lattices with inclusion concentrations up to 90% of the close-packing concentration. For lattices with cubic symmetry the effective elasticity tensor involves just three parameters, which we compute from the solution for the traction. We obtain approximate asymptotic formulas for low concentrations which agree well with the numerical results. We also derive asymptotic results for C at high inclusion concentrations for arbitrary lattice geometries. We find them to be in good agreement with the numerical results for cubic lattices. For low and moderate concentrations the approximate results of NEMAT- NASSERet al., also agree well with the numerical results for cubic lattices.

  16. Myelin water weighted diffusion tensor imaging.

    Science.gov (United States)

    Avram, Alexandru V; Guidon, Arnaud; Song, Allen W

    2010-10-15

    In this study we describe our development and implementation of a magnetization transfer (MT) prepared stimulated-echo diffusion tensor imaging (DTI) technique that can be made sensitive to the microanatomy of myelin tissue. The short echo time (TE) enabled by the stimulated-echo acquisition preserves significant signal from the short T(2) component (myelin water), and the MT preparation further provides differentiating sensitization to this signal. It was found that this combined strategy could provide sufficient sensitivity in our first attempt to image myelin microstructure. Compared to the diffusion tensor derived from the conventional DTI technique, the myelin water weighted (MWW) tensor has the same principal diffusion direction but exhibits a significant increase in fractional anisotropy (FA), which is mainly due to a decrease in radial diffusivity. These findings are consistent with the microstructural organization of the myelin sheaths that wrap around the axons in the white matter and therefore hinder radial diffusion. Given that many white matter diseases (e.g. multiple sclerosis) begin with a degradation of myelin microanatomy but not a loss of myelin content (e.g. loosening of the myelin sheaths), our newly implemented MWW DTI has the potential to lead to improved assessment of myelin pathology and early detection of demyelination.

  17. On Tensors, Sparsity, and Nonnegative Factorizations

    CERN Document Server

    Chi, Eric C

    2011-01-01

    Tensors have found application in a variety of fields, ranging from chemometrics to signal processing and beyond. In this paper, we consider the problem of multilinear modeling of sparse count data. Our goal is to develop a descriptive tensor factorization model of such data, along with appropriate algorithms and theory. To do so, we propose that the random variation is best described via a Poisson distribution, which better describes the zeros observed in the data as compared to the typical assumption of a Gaussian distribution. Under a Poisson assumption, we fit a model to observed data using the negative log-likelihood score. We present a new algorithm for Poisson tensor factorization called CANDECOMP--PARAFAC Alternating Poisson Regression (CP-APR) that is based on a majorization-minimization approach. It can be shown that CP-APR is a generalization of the Lee-Seung multiplicative updates. We show how to prevent the algorithm from converging to non-KKT points and prove convergence of CP-APR under mild con...

  18. Scalable tensor factorizations with incomplete data.

    Energy Technology Data Exchange (ETDEWEB)

    Morup, Morten (Technical University of Denmark); Dunlavy, Daniel M. (Sandia National Laboratories, Albuquerque, NM); Acar, Evrim (Information Technologies Institute, Turkey); Kolda, Tamara Gibson

    2010-07-01

    The problem of incomplete data - i.e., data with missing or unknown values - in multi-way arrays is ubiquitous in biomedical signal processing, network traffic analysis, bibliometrics, social network analysis, chemometrics, computer vision, communication networks, etc. We consider the problem of how to factorize data sets with missing values with the goal of capturing the underlying latent structure of the data and possibly reconstructing missing values (i.e., tensor completion). We focus on one of the most well-known tensor factorizations that captures multi-linear structure, CANDECOMP/PARAFAC (CP). In the presence of missing data, CP can be formulated as a weighted least squares problem that models only the known entries. We develop an algorithm called CP-WOPT (CP Weighted OPTimization) that uses a first-order optimization approach to solve the weighted least squares problem. Based on extensive numerical experiments, our algorithm is shown to successfully factorize tensors with noise and up to 99% missing data. A unique aspect of our approach is that it scales to sparse large-scale data, e.g., 1000 x 1000 x 1000 with five million known entries (0.5% dense). We further demonstrate the usefulness of CP-WOPT on two real-world applications: a novel EEG (electroencephalogram) application where missing data is frequently encountered due to disconnections of electrodes and the problem of modeling computer network traffic where data may be absent due to the expense of the data collection process.

  19. Tensor integrand reduction via Laurent expansion

    CERN Document Server

    Hirschi, Valentin

    2016-01-01

    We introduce a new method for the application of one-loop integrand reduction via the Laurent expansion algorithm, as implemented in the public C++ library Ninja. We show how the coefficients of the Laurent expansion can be computed by suitable contractions of the loop numerator tensor with cut-dependent projectors, making it possible to interface Ninja to any one-loop matrix element generator that can provide the components of this tensor. We implemented this technique in the Ninja library and interfaced it to MadLoop, which is part of the public MadGraph5_aMC@NLO framework. We performed a detailed performance study, comparing against other public reduction tools, namely CutTools, Samurai, IREGI, PJFry++ and Golem. We find that Ninja outperforms traditional integrand reduction in both speed and numerical stability, the latter being on par with that of the tensor integral reduction tool Golem which is however more limited and slower than Ninja. We considered many benchmark multi-scale processes of increasing ...

  20. Testing gravity theories using tensor perturbations

    CERN Document Server

    Lin, Weikang

    2016-01-01

    Primordial gravitational waves constitute a promising probe of the very-early universe and the laws of gravity. We study changes to tensor mode perturbations that can arise in various proposed modified gravity (MG) theories. These include additional friction effects, non-standard dispersion relations involving a massive graviton, a modified speed, and a small-scale modification. We introduce a physically-motivated parameterization of these effects and use current available data to obtain exclusion regions in the parameter spaces. Taking into account the foreground subtraction, we then perform a forecast analysis focusing on the tensor mode MG parameters as constrained by the future experiments COrE, Stage-IV and PIXIE. For a fiducial value of the tensor-to-scalar ratio r=0.01, we find that an additional friction of 3.5-4.5% compared to GR will be detected at $3\\sigma$ by these experiments while a decrease in friction will be more difficult to detect. The speed of gravitational waves needs to be 5-15% differen...

  1. Irreducible Virasoro modules from tensor products

    Science.gov (United States)

    Tan, Haijun; Zhao, Kaiming

    2016-04-01

    In this paper, we obtain a class of irreducible Virasoro modules by taking tensor products of the irreducible Virasoro modules Ω(λ,b) with irreducible highest weight modules V(θ ,h) or with irreducible Virasoro modules Ind_{θ}(N) defined in Mazorchuk and Zhao (Selecta Math. (N.S.) 20:839-854, 2014). We determine the necessary and sufficient conditions for two such irreducible tensor products to be isomorphic. Then we prove that the tensor product of Ω(λ,b) with a classical Whittaker module is isomorphic to the module Ind_{θ, λ}({C}_{{m}}) defined in Mazorchuk and Weisner (Proc. Amer. Math. Soc. 142:3695-3703, 2014). As a by-product we obtain the necessary and sufficient conditions for the module Ind_{θ, λ}({C}_{{m}}) to be irreducible. We also generalize the module Ind_{θ, λ}({C}_{{m}}) to Ind_{θ,λ}({B}^{(n)}_{{s}}) for any non-negative integer n and use the above results to completely determine when the modules Ind_{θ,λ}({B}^{(n)}_{{s}}) are irreducible. The submodules of Ind_{θ,λ}({B}^{(n)}_{{s}}) are studied and an open problem in Guo et al. (J. Algebra 387:68-86, 2013) is solved. Feigin-Fuchs' Theorem on singular vectors of Verma modules over the Virasoro algebra is crucial to our proofs in this paper.

  2. Tensors, BICEP2, prior dependence, and dust

    CERN Document Server

    Cortês, Marina; Parkinson, David

    2014-01-01

    We investigate the prior dependence on the inferred spectrum of primordial tensor perturbations, in light of recent results from BICEP2 and taking into account a possible dust contribution to polarized anisotropies. We highlight an optimized parameterization of the tensor power spectrum, and adoption of a logarithmic prior on its amplitude $A_T$, leading to results that transform more evenly under change of pivot scale. In the absence of foregrounds the tension between the results of BICEP2 and Planck drives the tensor spectral index $n_T$ to be blue-tilted in a joint analysis, which would be in contradiction to the standard inflation prediction ($n_T<0$). When foregrounds are accounted for, the BICEP2 results no longer require non-standard inflationary parameter regions. We present limits on primordial $A_T$ and $n_T$, adopting foreground scenarios put forward by Mortonson & Seljak and motivated by Planck 353 GHz observations, and assess what dust contribution leaves a detectable cosmological signal. ...

  3. Renormalization persistency of tensor force in nuclei

    CERN Document Server

    Tsunoda, Naofumi; Tsukiyama, Koshiroh; Hjorth-Jensen, Morten

    2011-01-01

    In this work we analyze the tensor-force component of effective interactions appropriate for nuclear shell-model studies, with particular emphasis on the monopole term of the interactions. Standard nucleon-nucleon ($NN$) interactions such as AV8' and $\\chi$N$^3$LO are tailored to shell-model studies by employing $V_{low k}$ techniques to handle the short-range repulsion of the $NN$ interactions and by applying many-body perturbation theory to incorporate in-medium effects. We show, via numerical studies of effective interactions for the $sd$ and $pf$ shells, that the tensor-force contribution to the monopole term of the effective interaction is barely changed by these renormalization procedures, resulting in almost the same monopole term as the one of the bare $NN$ interactions. We propose to call this feature {\\it Renormalization Persistency} of the tensor force, as it is a remarkable property of the renormalization and should have many interesting consequences in nuclear systems. For higher multipole terms,...

  4. An $OSp$ extension of Canonical Tensor Model

    CERN Document Server

    Narain, Gaurav

    2015-01-01

    Tensor models are generalizations of matrix models, and are studied as discrete models of quantum gravity for arbitrary dimensions. Among them, the canonical tensor model (CTM for short) is a rank-three tensor model formulated as a totally constrained system with a number of first-class constraints, which have a similar algebraic structure as the constraints of the ADM formalism of general relativity. In this paper, we formulate a super-extension of CTM as an attempt to incorporate fermionic degrees of freedom. The kinematical symmetry group is extended from $O(N)$ to $OSp(N,\\tilde N)$, and the constraints are constructed so that they form a first-class constraint super-Poisson algebra. This is a straightforward super-extension, and the constraints and their algebraic structure are formally unchanged from the purely bosonic case, except for the additional signs associated to the order of the fermionic indices and dynamical variables. However, this extension of CTM leads to the existence of negative norm state...

  5. Tree Tensor Network State with Variable Tensor Order: An Efficient Multireference Method for Strongly Correlated Systems.

    Science.gov (United States)

    Murg, V; Verstraete, F; Schneider, R; Nagy, P R; Legeza, Ö

    2015-03-10

    We study the tree-tensor-network-state (TTNS) method with variable tensor orders for quantum chemistry. TTNS is a variational method to efficiently approximate complete active space (CAS) configuration interaction (CI) wave functions in a tensor product form. TTNS can be considered as a higher order generalization of the matrix product state (MPS) method. The MPS wave function is formulated as products of matrices in a multiparticle basis spanning a truncated Hilbert space of the original CAS-CI problem. These matrices belong to active orbitals organized in a one-dimensional array, while tensors in TTNS are defined upon a tree-like arrangement of the same orbitals. The tree-structure is advantageous since the distance between two arbitrary orbitals in the tree scales only logarithmically with the number of orbitals N, whereas the scaling is linear in the MPS array. It is found to be beneficial from the computational costs point of view to keep strongly correlated orbitals in close vicinity in both arrangements; therefore, the TTNS ansatz is better suited for multireference problems with numerous highly correlated orbitals. To exploit the advantages of TTNS a novel algorithm is designed to optimize the tree tensor network topology based on quantum information theory and entanglement. The superior performance of the TTNS method is illustrated on the ionic-neutral avoided crossing of LiF. It is also shown that the avoided crossing of LiF can be localized using only ground state properties, namely one-orbital entanglement.

  6. The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules.

    Science.gov (United States)

    Brea, Oriana; El Khatib, Muammar; Bendazzoli, Gian Luigi; Evangelisti, Stefano; Leininger, Thierry; Angeli, Celestino

    2016-07-14

    The spin partition (SP) of the total-position spread (TPS) tensor is applied to the case of a few light diatomic molecules at full configuration interaction (FCI) level. It appears that the SP-TPS tensor gives informations that are complementary with respect to the corresponding spin-summed (SS) quantity. The spin-summed total position-spread tensor (SS-TPS, Λ) is defined as the second moment cumulant of the total position operator, and the SP-TPS is its partition in equal (Λαα+ββ) and different spin (Λαβ+βα) contributions. Then, the SS-TPS allows description of the molecule charge mobility, while the SP-TPS allows description of the spin delocalization. The most relevant Cartesian-component for both tensors (SS-TPS and SP-TPS) is the component along the chemical bond (Λ(∥)), and it was found that its behavior was related to the type of interaction involved. For covalent bonds the SP-TPS has a squared growth when the bond is stretched, while for ionic bonds there exists a faster-than-linear growth after the avoided-crossing between the covalent and the ionic states. Other exotic bonds, like He2 and Be2, were also considered, and a particular spin delocalization was able to describe the different character of the two weakly bonded molecules, and specially the multireference character of the wave function along the dissociative potential energy curve.

  7. Xinjiang Guanghui Shifts to Coal Chemical Business

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    @@ Xinjiang Guanghui Industry Co., Ltd.(Xinjiang Guanghui, SH: 600256) was established on April 10th, 1999. It is located in Urumqi Economic and Technological Development Zone,Xinjiang of western China. The company got listed in Shanghai Stock Exchange on May 26th, 2000.

  8. Physical states in the canonical tensor model from the perspective of random tensor networks

    CERN Document Server

    Narain, Gaurav; Sato, Yuki

    2014-01-01

    Tensor models, generalization of matrix models, are studied aiming for quantum gravity in dimensions larger than two. Among them, the canonical tensor model is formulated as a totally constrained system with first-class constraints, the algebra of which resembles the Dirac algebra of general relativity. When quantized, the physical states are defined to be vanished by the quantized constraints. In explicit representations, the constraint equations are a set of partial differential equations for physical wave-functions, which do not seem straightforward to solve due to their non-linear character. In this paper, after providing some explicit solutions for N = 2,3, we show that certain scale-free integration of partition functions of statistical systems on random networks, or random tensor networks more generally, provides a series of solutions for general N. Then, by generalizing this form, we also obtain various solutions for general N. Moreover, we show that the solutions for the cases with a cosmological con...

  9. Component reduction in N=2 supergravity: the vector, tensor, and vector-tensor multiplets

    CERN Document Server

    Butter, Daniel

    2012-01-01

    Recent advances in curved N=2 superspace methods have rendered the component reduction of superspace actions more feasible than in the past. In this paper, we consider models involving both vector and tensor multiplets coupled to supergravity and demonstrate explicitly how component actions may be efficiently obtained. In addition, tensor multiplets coupled to conformal supergravity are considered directly within projective superspace, where their formulation is most natural. We then demonstrate how the inverse procedure -- the lifting of component results to superspace -- can simplify the analysis of complicated multiplets. We address the off-shell N=2 vector-tensor multiplet coupled to conformal supergravity with a central charge and demonstrate explicitly how its constraints and Lagrangian can be written in a simpler way using superfields.

  10. Using Perturbation theory to reduce noise in diffusion tensor fields.

    Science.gov (United States)

    Bansal, Ravi; Staib, Lawrence H; Xu, Dongrong; Laine, Andrew F; Liu, Jun; Peterson, Bradley S

    2009-08-01

    We propose the use of Perturbation theory to reduce noise in Diffusion Tensor (DT) fields. Diffusion Tensor Imaging (DTI) encodes the diffusion of water molecules along different spatial directions in a positive definite, 3 x 3 symmetric tensor. Eigenvectors and eigenvalues of DTs allow the in vivo visualization and quantitative analysis of white matter fiber bundles across the brain. The validity and reliability of these analyses are limited, however, by the low spatial resolution and low Signal-to-Noise Ratio (SNR) in DTI datasets. Our procedures can be applied to improve the validity and reliability of these quantitative analyses by reducing noise in the tensor fields. We model a tensor field as a three-dimensional Markov Random Field and then compute the likelihood and the prior terms of this model using Perturbation theory. The prior term constrains the tensor field to be smooth, whereas the likelihood term constrains the smoothed tensor field to be similar to the original field. Thus, the proposed method generates a smoothed field that is close in structure to the original tensor field. We evaluate the performance of our method both visually and quantitatively using synthetic and real-world datasets. We quantitatively assess the performance of our method by computing the SNR for eigenvalues and the coherence measures for eigenvectors of DTs across tensor fields. In addition, we quantitatively compare the performance of our procedures with the performance of one method that uses a Riemannian distance to compute the similarity between two tensors, and with another method that reduces noise in tensor fields by anisotropically filtering the diffusion weighted images that are used to estimate diffusion tensors. These experiments demonstrate that our method significantly increases the coherence of the eigenvectors and the SNR of the eigenvalues, while simultaneously preserving the fine structure and boundaries between homogeneous regions, in the smoothed tensor

  11. Comparison of clinical semi-quantitative assessment of muscle fat infiltration with quantitative assessment using chemical shift-based water/fat separation in MR studies of the calf of post-menopausal women

    Energy Technology Data Exchange (ETDEWEB)

    Alizai, Hamza; Nardo, Lorenzo; Karampinos, Dimitrios C.; Joseph, Gabby B.; Yap, Samuel P.; Baum, Thomas; Krug, Roland; Majumdar, Sharmila; Link, Thomas M. [University of California, San Francisco, Musculoskeletal and Quantitative Imaging Research Group, Department of Radiology and Biomedical Imaging, San Francisco, CA (United States)

    2012-07-15

    The goal of this study was to compare the semi-quantitative Goutallier classification for fat infiltration with quantitative fat-fraction derived from a magnetic resonance imaging (MRI) chemical shift-based water/fat separation technique. Sixty-two women (age 61 {+-} 6 years), 27 of whom had diabetes, underwent MRI of the calf using a T1-weighted fast spin-echo sequence and a six-echo spoiled gradient-echo sequence at 3 T. Water/fat images and fat fraction maps were reconstructed using the IDEAL algorithm with T2* correction and a multi-peak model for the fat spectrum. Two radiologists scored fat infiltration on the T1-weighted images using the Goutallier classification in six muscle compartments. Spearman correlations between the Goutallier grades and the fat fraction were calculated; in addition, intra-observer and inter-observer agreement were calculated. A significant correlation between the clinical grading and the fat fraction values was found for all muscle compartments (P < 0.0001, R values ranging from 0.79 to 0.88). Goutallier grades 0-4 had a fat fraction ranging from 3.5 to 19%. Intra-observer and inter-observer agreement values of 0.83 and 0.81 were calculated for the semi-quantitative grading. Semi-quantitative grading of intramuscular fat and quantitative fat fraction were significantly correlated and both techniques had excellent reproducibility. However, the clinical grading was found to overestimate muscle fat. (orig.)

  12. InfTucker: t-Process based Infinite Tensor Decomposition

    CERN Document Server

    Xu, Zenglin; Yuan,; Qi,

    2011-01-01

    Tensor decomposition is a powerful tool for multiway data analysis. Many popular tensor decomposition approaches---such as the Tucker decomposition and CANDECOMP/PARAFAC (CP)---conduct multi-linear factorization. They are insufficient to model (i) complex interactions between data entities, (ii) various data types (e.g. missing data and binary data), and (iii) noisy observations and outliers. To address these issues, we propose a tensor-variate latent $t$ process model, InfTucker, for robust multiway data analysis: it conducts robust Tucker decomposition in an infinite feature space. Unlike classical tensor decomposition models, it handles both continuous and binary data in a probabilistic framework. Unlike previous nonparametric Bayesian models on matrices and tensors, our latent $t$-process model focuses on multiway analysis and uses nonlinear covariance functions. To efficiently learn InfTucker from data, we develop a novel variational inference technique on tensors. Compared with classical implementation,...

  13. On the algebraic types of the Bel-Robinson tensor

    CERN Document Server

    Ferrando, Joan J

    2008-01-01

    The Bel-Robinson tensor is analyzed as a linear map on the space of the traceless symmetric tensors. This study leads to an algebraic classification that refines the usual Petrov-Bel classification of the Weyl tensor. The new classes correspond to degenerate type I space-times which have already been introduced in literature from another point of view. The Petrov-Bel types and the additional ones are intrinsically characterized in terms of the sole Bel-Robinson tensor, and an algorithm is proposed that enables the different classes to be distinguished. Results are presented that solve the problem of obtaining the Weyl tensor from the Bel-Robinson tensor in regular cases.

  14. Reduction of noise in diffusion tensor images using anisotropic smoothing.

    Science.gov (United States)

    Ding, Zhaohua; Gore, John C; Anderson, Adam W

    2005-02-01

    To improve the accuracy of tissue structural and architectural characterization with diffusion tensor imaging, a novel smoothing technique is developed for reducing noise in diffusion tensor images. The technique extends the traditional anisotropic diffusion filtering method by allowing isotropic smoothing within homogeneous regions and anisotropic smoothing along structure boundaries. This is particularly useful for smoothing diffusion tensor images in which direction information contained in the tensor needs to be restored following noise corruption and preserved around tissue boundaries. The effectiveness of this technique is quantitatively studied with experiments on simulated and human in vivo diffusion tensor data. Illustrative results demonstrate that the anisotropic smoothing technique developed can significantly reduce the impact of noise on the direction as well as anisotropy measures of the diffusion tensor images.

  15. Emergent classical geometries on boundaries of randomly connected tensor networks

    Science.gov (United States)

    Chen, Hua; Sasakura, Naoki; Sato, Yuki

    2016-03-01

    It is shown that classical spaces with geometries emerge on boundaries of randomly connected tensor networks with appropriately chosen tensors in the thermodynamic limit. With variation of the tensors the dimensions of the spaces can be freely chosen, and the geometries—which are curved in general—can be varied. We give the explicit solvable examples of emergent flat tori in arbitrary dimensions, and the correspondence from the tensors to the geometries for general curved cases. The perturbative dynamics in the emergent space is shown to be described by an effective action which is invariant under the spatial diffeomorphism due to the underlying orthogonal group symmetry of the randomly connected tensor network. It is also shown that there are various phase transitions among spaces, including extended and point-like ones, under continuous change of the tensors.

  16. Emergent classical geometries on boundaries of randomly connected tensor networks

    CERN Document Server

    Chen, Hua; Sato, Yuki

    2016-01-01

    It is shown that classical spaces with geometries emerge on boundaries of randomly connected tensor networks with appropriately chosen tensors in the thermodynamic limit. With variation of the tensors, the dimensions of the spaces can be freely chosen, and the geometries, which are curved in general, can be varied. We give the explicit solvable examples of emergent flat tori in arbitrary dimensions, and the correspondence from the tensors to the geometries for general curved cases. The perturbative dynamics in the emergent space is shown to be described by an effective action which is invariant under the spatial diffeomorphism due to the underlying orthogonal group symmetry of the randomly connected tensor network. It is also shown that there are various phase transitions among spaces, including extended and point-like ones, under continuous change of the tensors.

  17. Suppression of Clock Shifts at Magnetic-Field-Insensitive Transitions

    Science.gov (United States)

    Arnold, K. J.; Barrett, M. D.

    2016-10-01

    We show that it is possible to significantly reduce rank 2 tensor shifts of a clock transition by operating at a judiciously chosen magnetic-field-insensitive point. In some cases shifts are almost completely eliminated making the transition an effective J =0 to J =0 candidate. This significantly improves the feasibility of a recent proposal for clock operation with large ion crystals. For such multi-ion clocks, geometric constraints and selection rules naturally divide clock operation into two categories based on the orientation of the magnetic field. We discuss the limitations imposed on each type and how calibrations might be carried out for clock operation.

  18. Suppression of clock shifts at field-insensitive transitions

    CERN Document Server

    Arnold, Kyle J

    2016-01-01

    We show that it is possible to significantly reduce quadrupole and tensor polarizability shifts of a clock transition by operating at a judiciously chosen field-insensitive point. In some cases shifts are almost completely eliminated making the transition an effective J = 0 to J = 0 candidate. This significantly improves the feasibility of a recent proposal for clock operation with large ion crystals. For such multi-ion clocks, geometric constraints and selection rules naturally divide clock operation into two categories based on the orientation of the magnetic field. We discuss the limitations imposed on each type and how calibrations might be carried out for clock operation.

  19. Construction of energy-momentum tensor of gravitation

    Science.gov (United States)

    Bamba, Kazuharu; Shimizu, Katsutaro

    2016-10-01

    We construct the gravitational energy-momentum tensor in general relativity through the Noether theorem. In particular, we explicitly demonstrate that the constructed quantity can vary as a tensor under the general coordinate transformation. Furthermore, we verify that the energy-momentum conservation is satisfied because one of the two indices of the energy-momentum tensor should be in the local Lorentz frame. It is also shown that the gravitational energy and the matter one cancel out in certain space-times.

  20. Irreducible Cartesian tensors of highest weight, for arbitrary order

    Science.gov (United States)

    Mane, S. R.

    2016-03-01

    A closed form expression is presented for the irreducible Cartesian tensor of highest weight, for arbitrary order. Two proofs are offered, one employing bookkeeping of indices and, after establishing the connection with the so-called natural tensors and their projection operators, the other one employing purely coordinate-free tensor manipulations. Some theorems and formulas in the published literature are generalized from SO(3) to SO(n), for dimensions n ≥ 3.

  1. Deformaciones miniversales de parejas de tensores de segundo orden

    OpenAIRE

    Clotet Juan, Josep; Magret Planas, María Dolors; Peña Carrera, Marta

    2007-01-01

    Consideramos en el espacio de parejas de tensores tension y deformacion la relacion de equivalencia que se corresponde con cambios de base ortonormales. Identificandolas con parejas de matrices cuadradas, podemos utilizar la tecnica de las deformaciones miniversales para averiguar, dada una pareja de tensores cualquiera, cuales son las parejas de tensores que se pueden obtener al perturbar ligeramente la dada, puesto que las clases de equivalencia se pueden identificar con las ...

  2. Scalable tensor factorizations with missing data.

    Energy Technology Data Exchange (ETDEWEB)

    Morup, Morten (Technical University of Denmark); Dunlavy, Daniel M.; Acar, Evrim (Turkish National Research Institute of Electronics and Cryptology); Kolda, Tamara Gibson

    2010-04-01

    The problem of missing data is ubiquitous in domains such as biomedical signal processing, network traffic analysis, bibliometrics, social network analysis, chemometrics, computer vision, and communication networks|all domains in which data collection is subject to occasional errors. Moreover, these data sets can be quite large and have more than two axes of variation, e.g., sender, receiver, time. Many applications in those domains aim to capture the underlying latent structure of the data; in other words, they need to factorize data sets with missing entries. If we cannot address the problem of missing data, many important data sets will be discarded or improperly analyzed. Therefore, we need a robust and scalable approach for factorizing multi-way arrays (i.e., tensors) in the presence of missing data. We focus on one of the most well-known tensor factorizations, CANDECOMP/PARAFAC (CP), and formulate the CP model as a weighted least squares problem that models only the known entries. We develop an algorithm called CP-WOPT (CP Weighted OPTimization) using a first-order optimization approach to solve the weighted least squares problem. Based on extensive numerical experiments, our algorithm is shown to successfully factor tensors with noise and up to 70% missing data. Moreover, our approach is significantly faster than the leading alternative and scales to larger problems. To show the real-world usefulness of CP-WOPT, we illustrate its applicability on a novel EEG (electroencephalogram) application where missing data is frequently encountered due to disconnections of electrodes.

  3. Compressive Shift Retrieval

    Science.gov (United States)

    Ohlsson, Henrik; Eldar, Yonina C.; Yang, Allen Y.; Sastry, S. Shankar

    2014-08-01

    The classical shift retrieval problem considers two signals in vector form that are related by a shift. The problem is of great importance in many applications and is typically solved by maximizing the cross-correlation between the two signals. Inspired by compressive sensing, in this paper, we seek to estimate the shift directly from compressed signals. We show that under certain conditions, the shift can be recovered using fewer samples and less computation compared to the classical setup. Of particular interest is shift estimation from Fourier coefficients. We show that under rather mild conditions only one Fourier coefficient suffices to recover the true shift.

  4. Tensor Decompositions for Learning Latent Variable Models

    Science.gov (United States)

    2012-12-08

    Isotropic PCA and affine-invariant clustering. In FOCS, 2008. [Car91] J.-F. Cardoso . Super-symmetric decomposition of the fourth-order cumulant tensor...3109–3112. IEEE, 1991. [Car94] J.-F. Cardoso . Perturbation of joint diagonalizers. ref# 94d027. Technical report, Télécom Paris, 1994. [Cat44] R. B...CC96] J.-F. Cardoso and Pierre Comon. Independent component analysis, a survey of some algebraic methods. In IEEE International Symposium on Circuits

  5. Full Elasticity Tensor from Thermal Diffuse Scattering

    Science.gov (United States)

    Wehinger, Björn; Mirone, Alessandro; Krisch, Michael; Bosak, Alexeï

    2017-01-01

    We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic x rays. For the two benchmark systems calcite and magnesium oxide, we show that the measurement of thermal diffuse scattering in the proximity of Bragg reflections provides accurate values of the complete set of elastic constants. This approach allows for a reliable and model-free determination of the elastic properties and can be performed together with crystal structure investigation in the same experiment.

  6. On the dynamic viscous permeability tensor symmetry.

    Science.gov (United States)

    Perrot, Camille; Chevillotte, Fabien; Panneton, Raymond; Allard, Jean-François; Lafarge, Denis

    2008-10-01

    Based on a direct generalization of a proof given by Torquato for symmetry property in static regime, this express letter clarifies the reasons why the dynamic permeability tensor is symmetric for spatially periodic structures having symmetrical axes which do not coincide with orthogonal pairs being perpendicular to the axis of three-, four-, and sixfold symmetry. This somewhat nonintuitive property is illustrated by providing detailed numerical examples for a hexagonal lattice of solid cylinders in the asymptotic and frequency dependent regimes. It may be practically useful for numerical implementation validation and/or convergence assessment.

  7. Primordial tensor modes from quantum corrected inflation

    DEFF Research Database (Denmark)

    Joergensen, Jakob; Sannino, Francesco; Svendsen, Ole

    2014-01-01

    We analyze quantum corrections on the naive $\\phi^4$-Inflation. These typically lead to an inflaton potential which carries a non-integer power of the field. We consider both minimal and non-minimal couplings to gravity. For the latter case we also study unitarity of inflaton-inflaton scattering....... Finally we confront these theories with the Planck and BICEP2 data. We demonstrate that the discovery of primordial tensor modes by BICEP2 require the presence of sizable quantum departures from the $\\phi^4$-Inflaton model for the non-minimally coupled scenario which we parametrize and quantify. We...

  8. Link prediction via generalized coupled tensor factorisation

    DEFF Research Database (Denmark)

    Ermiş, Beyza; Evrim, Acar Ataman; Taylan Cemgil, A.

    2012-01-01

    This study deals with the missing link prediction problem: the problem of predicting the existence of missing connections between entities of interest. We address link prediction using coupled analysis of relational datasets represented as heterogeneous data, i.e., datasets in the form of matrices...... different loss functions. Numerical experiments demonstrate that joint analysis of data from multiple sources via coupled factorisation improves the link prediction performance and the selection of right loss function and tensor model is crucial for accurately predicting missing links....

  9. Beam-plasma dielectric tensor with Mathematica

    Science.gov (United States)

    Bret, A.

    2007-03-01

    We present a Mathematica notebook allowing for the symbolic calculation of the 3×3 dielectric tensor of an electron-beam plasma system in the fluid approximation. Calculation is detailed for a cold relativistic electron beam entering a cold magnetized plasma, and for arbitrarily oriented wave vectors. We show how one can elaborate on this example to account for temperatures, arbitrarily oriented magnetic field or a different kind of plasma. Program summaryTitle of program: Tensor Catalog identifier: ADYT_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYT_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested: Computers: Any computer running Mathematica 4.1. Tested on DELL Dimension 5100 and IBM ThinkPad T42. Installations: ETSI Industriales, Universidad Castilla la Mancha, Ciudad Real, Spain Operating system under which the program has been tested: Windows XP Pro Programming language used: Mathematica 4.1 Memory required to execute with typical data: 7.17 Mbytes No. of bytes in distributed program, including test data, etc.: 33 439 No. of lines in distributed program, including test data, etc.: 3169 Distribution format: tar.gz Nature of the physical problem: The dielectric tensor of a relativistic beam plasma system may be quite involved to calculate symbolically when considering a magnetized plasma, kinetic pressure, collisions between species, and so on. The present Mathematica notebook performs the symbolic computation in terms of some usual dimensionless variables. Method of solution: The linearized relativistic fluid equations are directly entered and solved by Mathematica to express the first-order expression of the current. This expression is then introduced into a combination of Faraday and Ampère-Maxwell's equations to give the dielectric tensor. Some additional manipulations are needed to express the result in terms of the

  10. A Rastall Scalar-Tensor theory

    CERN Document Server

    Caramês, T; Oliveira, A M; Piattella, O F; Strokov, V

    2015-01-01

    We formulate a theory combining the principles of a scalar-tensor gravity and the Rastall proposal of a violation of the usual conservation laws. In the resulting Brans-Dicke-Rastall (BDR) theory the only exact, static, spherically symmetric solution is a Robinson-Bertotti type solution besides the trivial Schwarzschild one. The PPN constraints can be completely satisfied for some values of the free parameters.The cosmological solutions display, among others, a decelerate-accelerate transition in the matter dominated phase.

  11. Tensor networks for gauge field theories

    CERN Document Server

    Buyens, Boye; Verstraete, Frank; Van Acoleyen, Karel

    2015-01-01

    Over the last decade tensor network states (TNS) have emerged as a powerful tool for the study of quantum many body systems. The matrix product states (MPS) are one particular class of TNS and are used for the simulation of (1+1)-dimensional systems. In this proceeding we use MPS to determine the elementary excitations of the Schwinger model in the presence of an electric background field. We obtain an estimate for the value of the background field where the one-particle excitation with the largest energy becomes unstable and decays into two other elementary particles with smaller energy.

  12. α' Inflation: moduli stabilisation and observable tensors from higher derivatives

    Science.gov (United States)

    Cicoli, Michele; Ciupke, David; de Alwis, Senarath; Muia, Francesco

    2016-09-01

    The leading order dynamics of the type IIB Large Volume Scenario is characterised by the interplay between α' and non-perturbative effects which fix the overall volume and all local blow-up modes leaving (in general) several flat directions. In this paper we show that, in an arbitrary Calabi-Yau with at least one blow-up mode resolving a point-like singularity, any remaining flat directions can be lifted at subleading order by the inclusions of higher derivative α' corrections. We then focus on simple fibred cases with one remaining flat direction which can behave as an inflaton if its potential is generated by both higher derivative α' and winding loop corrections. Natural values of the underlying parameters give a spectral index in agreement with observational data and a tensor-to-scalar ratio of order r = 0 .01 which could be observed by forthcoming CMB experiments. Dangerous corrections from higher dimensional operators are suppressed due to the presence of an approximate non-compact shift symmetry.

  13. The Cauchy Problem of Scalar Tensor Theories of Gravity

    CERN Document Server

    Salgado, M

    2006-01-01

    The 3+1 formulation of scalar-tensor theories of gravity (STT) is obtained in the physical (Jordan) frame departing from the 4+0 covariant field equations. Contrary to the common believe (folklore), the new system of ADM-like equations shows that the Cauchy problem of STT is well formulated (in the sense that the whole system is of first order in the time-derivative). This is the first step towards a full first order (in time and space) formulation from which a subsequent hyperbolicity analysis (a well-posedness determination) can be performed. Several gauge (lapse and shift) conditions are considered and implemented for STT. In particular, a generalization of the harmonic gauge for STT allows to prove the well posedness of the STT using a second order analysis which is very similar to the one used in general relativity. Some spacetimes of astrophysical and cosmological interest are considered as specific applications. Several appendices complement the ideas of the main part of the paper.

  14. Physical properties of crystals their representation by tensors and matrices

    CERN Document Server

    Nye, J F

    1985-01-01

    First published in 1957, this classic study has been reissued in a paperback version that includes an additional chapter bringing the material up to date. The author formulates the physical properties of crystals systematically in tensor notation, presenting tensor properties in terms of their common mathematical basis and the thermodynamic relations between them. The mathematical groundwork is laid in a discussion of tensors of the first and second ranks. Tensors of higher ranks and matrix methods are then introduced as natural developments of the theory. A similar pattern is followed in discussing thermodynamic and optical aspects.

  15. TENSOR MODELING BASED FOR AIRBORNE LiDAR DATA CLASSIFICATION

    Directory of Open Access Journals (Sweden)

    N. Li

    2016-06-01

    Full Text Available Feature selection and description is a key factor in classification of Earth observation data. In this paper a classification method based on tensor decomposition is proposed. First, multiple features are extracted from raw LiDAR point cloud, and raster LiDAR images are derived by accumulating features or the “raw” data attributes. Then, the feature rasters of LiDAR data are stored as a tensor, and tensor decomposition is used to select component features. This tensor representation could keep the initial spatial structure and insure the consideration of the neighborhood. Based on a small number of component features a k nearest neighborhood classification is applied.

  16. Vertical variations of wave-induced radiation stress tensor

    Institute of Scientific and Technical Information of China (English)

    Zheng Jinhai; Yan Yixin

    2001-01-01

    The distributions of the wave-induced radiation stress tensor over depth are studied by using the linear wave theory, which are divided into three regions, i.e., above the mean water level, below the wave trough level, and between these two levels. The computational expressions of the wave-induced radiation stress tensor at the arbitrary wave angle are established by means of the Eulerian coordinate transformation, and the asymptotic forms for deep and shallow water are also presented. The vertical variations of a 30° incident wave-induced radiation stress tensor in deep water, intermediate water and shallow water are calculated respectively. The following conclusions are obtained from computations.The wave-induced radiation stress tensor below the wave trough level is induced by the water wave particle velocities only, whereas both the water wave particle velocities and the wave pressure contribute to the tensor above the wave trough level. The vertical variations of the wave-induced radiation stress tensor are influenced substantially by the velocity component in the direction of wave propagation. The distributions of the wave-induced radiation stress tensor over depth are nonuniform and the proportion of the tensor below the wave trough level becomes considerable in the shallow water. From the water surface to the seabed, the reversed variations occur for the predominant tensor components.

  17. Practical definition of averages of tensors in general relativity

    CERN Document Server

    Boero, Ezequiel F

    2016-01-01

    We present a definition of tensor fields which are average of tensors over a manifold, with a straightforward and natural definition of derivative for the averaged fields; which in turn makes a suitable and practical construction for the study of averages of tensor fields that satisfy differential equations. Although we have in mind applications to general relativity, our presentation is applicable to a general n-dimensional manifold. The definition is based on the integration of scalars constructed from a physically motivated basis, making use of the least amount of geometrical structure. We also present definitions of covariant derivative of the averaged tensors and Lie derivative.

  18. p-Norm SDD tensors and eigenvalue localization

    Directory of Open Access Journals (Sweden)

    Qilong Liu

    2016-07-01

    Full Text Available Abstract We present a new class of nonsingular tensors (p-norm strictly diagonally dominant tensors, which is a subclass of strong H $\\mathcal{H}$ -tensors. As applications of the results, we give a new eigenvalue inclusion set, which is tighter than those provided by Li et al. (Linear Multilinear Algebra 64:727-736, 2016 in some case. Based on this set, we give a checkable sufficient condition for the positive (semidefiniteness of an even-order symmetric tensor.

  19. Tensor Modeling Based for Airborne LiDAR Data Classification

    Science.gov (United States)

    Li, N.; Liu, C.; Pfeifer, N.; Yin, J. F.; Liao, Z. Y.; Zhou, Y.

    2016-06-01

    Feature selection and description is a key factor in classification of Earth observation data. In this paper a classification method based on tensor decomposition is proposed. First, multiple features are extracted from raw LiDAR point cloud, and raster LiDAR images are derived by accumulating features or the "raw" data attributes. Then, the feature rasters of LiDAR data are stored as a tensor, and tensor decomposition is used to select component features. This tensor representation could keep the initial spatial structure and insure the consideration of the neighborhood. Based on a small number of component features a k nearest neighborhood classification is applied.

  20. The Topology of Three-Dimensional Symmetric Tensor Fields

    Science.gov (United States)

    Lavin, Yingmei; Levy, Yuval; Hesselink, Lambertus

    1994-01-01

    We study the topology of 3-D symmetric tensor fields. The goal is to represent their complex structure by a simple set of carefully chosen points and lines analogous to vector field topology. The basic constituents of tensor topology are the degenerate points, or points where eigenvalues are equal to each other. First, we introduce a new method for locating 3-D degenerate points. We then extract the topological skeletons of the eigenvector fields and use them for a compact, comprehensive description of the tensor field. Finally, we demonstrate the use of tensor field topology for the interpretation of the two-force Boussinesq problem.