WorldWideScience

Sample records for spiral chemical shift

  1. Chemical shift imaging: a review

    International Nuclear Information System (INIS)

    Brateman, L.

    1986-01-01

    Chemical shift is the phenomenon that is seen when an isotope possessing a nuclear magnetic dipole moment resonates at a spectrum of resonance frequencies in a given magnetic field. These resonance frequencies, or chemical shifts, depend on the chemical environments of particular nuclei. Mapping the spatial distribution of nuclei associated with a particular chemical shift (e.g., hydrogen nuclei associated with water molecules or with lipid groups) is called chemical shift imaging. Several techniques of proton chemical shift imaging that have been applied in vivo are presented, and their clinical findings are reported and summarized. Acquiring high-resolution spectra for large numbers of volume elements in two or three dimensions may be prohibitive because of time constraints, but other methods of imaging lipid of water distributions (i.e., selective excitation, selective saturation, or variations in conventional magnetic resonance imaging pulse sequences) can provide chemical shift information. These techniques require less time, but they lack spectral information. Since fat deposition seen by chemical shift imaging may not be demonstrated by conventional magnetic resonance imaging, certain applications of chemical shift imaging, such as in the determination of fatty liver disease, have greater diagnostic utility than conventional magnetic resonance imaging. Furthermore, edge artifacts caused by chemical shift effects can be eliminated by certain selective methods of data acquisition employed in chemical shift imaging

  2. Chemical enrichment in isolated barred spiral galaxies.

    Science.gov (United States)

    Martel, Hugo; Carles, Christian; Robichaud, Fidéle; Ellison, Sara L.; Williamson, David J.

    2018-04-01

    To investigate the role of bars in the chemical evolution of isolated disc galaxies, we performed a series of 39 gas dynamical simulations of isolated barred and unbarred galaxies with various masses, initial gas fractions, and AGN feedback models. The presence of a bar drives a substantial amount of gas toward the central region of the galaxy. In the most massive galaxies, this results in a violent starburst, followed by a drop in star formation resulting from gas exhaustion. The time delay between Type Ia and Type II supernovae explosions means that barred galaxies experience a rapid increase in [O/H] in the central region, and a much more gradual increase in [Fe/H]. In unbarred galaxies, star formation proceeds at a slow and steady rate, and oxygen and iron are produced at steady rates which are similar except for a time offset. Comparing the abundance ratios in barred and unbarred galaxies with the same central stellar mass M*, we find in barred galaxies an enhancement of 0.07 dex in [O/H], 0.05 dex in [Fe/H], and 0.05 dex in [O/Fe]. The [O/H] enhancement is in excellent agreement with observations from the SDSS. The initial gas fraction has very little effect on the abundance ratios in barred and unbarred galaxies, unless the galaxies experience a starburst. We considered AGN-host galaxies located near the bottom of the AGN regime, M* ≳ 3 × 1010M⊙, where AGN feedback dominates over supernovae feedback. We found that the impact of AGN feedback on the central abundances is marginal.

  3. Tooth Contact Shift in Loaded Spiral Bevel Gears

    Science.gov (United States)

    1989-01-01

    Ettles and MacPherson (Ref. 8) presented the interaction of structural rigidity and performance ci, i=1,2,3 motion from shaft in first coordinate for a...aetermination of the radial and tangential tooth con- 8. Taha, M.M.A., Ettles , C.M., and tact Allin~e shifts. Graphs showed the variation in MacPherson

  4. Empirical isotropic chemical shift surfaces

    International Nuclear Information System (INIS)

    Czinki, Eszter; Csaszar, Attila G.

    2007-01-01

    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 φ and ψ 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(φ,ψ) surfaces obtained for the model peptides For-(l-Ala) n -NH 2 , with n = 1, 3, and 5, resulted in so-called empirical ICS(φ,ψ) surfaces for all major nuclei of the 20 naturally occurring α-amino acids. Out of the many empirical surfaces determined, it is the 13C α ICS(φ,ψ) surface which seems to be most promising for identifying major secondary structure types, α-helix, β-strand, left-handed helix (α D ), and polyproline-II. Detailed tests suggest that Ala is a good model for many naturally occurring α-amino acids. Two-dimensional empirical 13C α - 1 H α ICS(φ,ψ) 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

  5. MR chemical shift imaging of human atheroma

    International Nuclear Information System (INIS)

    Mohiaddin, R.H.; Underwood, R.; Firmin, D.; Abdulla, A.K.; Rees, S.; Longmore, D.

    1988-01-01

    The lipid content of atheromatous plaques has been measured with chemical shift MR imaging by taking advantage of the different resonance frequencies of protons in lipid and water. Fifteen postmortem aortic specimens of the human descending aorta and the aortae of seven patients with documented peripheral vascular disease were studied at 0.5 T. Spin-echo images were used to localize the lesions before acquisition of the chemical shift images. The specimens were examined histologically, and the lipid distribution in the plaque showed good correlation with the chemical shift data. Validation in vivo and clinical applications remain to be established

  6. Combined chemical shift changes and amino acid specific chemical shift mapping of protein-protein interactions

    Energy Technology Data Exchange (ETDEWEB)

    Schumann, Frank H.; Riepl, Hubert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Maurer, Till [Boehringer Ingelheim Pharma GmbH and Co. KG, Analytical Sciences Department (Germany); Gronwald, Wolfram [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany); Neidig, Klaus-Peter [Bruker BioSpin GmbH, Software Department (Germany); Kalbitzer, Hans Robert [University of Regensburg, Institute of Biophysics and Physical Biochemistry (Germany)], E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de

    2007-12-15

    Protein-protein interactions are often studied by chemical shift mapping using solution NMR spectroscopy. When heteronuclear data are available the interaction interface is usually predicted by combining the chemical shift changes of different nuclei to a single quantity, the combined chemical shift perturbation {delta}{delta}{sub comb}. In this paper different procedures (published and non-published) to calculate {delta}{delta}{sub comb} are examined that include a variety of different functional forms and weighting factors for each nucleus. The predictive power of all shift mapping methods depends on the magnitude of the overlap of the chemical shift distributions of interacting and non-interacting residues and the cut-off criterion used. In general, the quality of the prediction on the basis of chemical shift changes alone is rather unsatisfactory but the combination of chemical shift changes on the basis of the Hamming or the Euclidian distance can improve the result. The corrected standard deviation to zero of the combined chemical shift changes can provide a reasonable cut-off criterion. As we show combined chemical shifts can also be applied for a more reliable quantitative evaluation of titration data.

  7. Protein Structure Determination Using Chemical Shifts

    DEFF Research Database (Denmark)

    Christensen, Anders Steen

    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......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...... 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...

  8. Sigmatropic proton shifts: a quantum chemical study.

    Science.gov (United States)

    Wang, Yi; Yu, Zhi-Xiang

    2017-09-13

    A quantum chemical study of [1,j] sigmatropic proton shifts in polyenyl anions and related conjugated systems has been performed. We found that the Woodward-Hoffmann rules can be applied to understand the stereochemical outcome of these sigmatropic rearrangements, showing that [1,j] sigmatropic proton shift occurs antarafacially when j = 4n + 2, while suprafacial proton shift is symmetry-allowed when j = 4n. The activation barriers for [1,j] proton shifts in polyenyl anions C j H j+3 - are 48.2 (j = 2), 32.8 (j = 4), 21.0 (j = 6), 40.5 (j = 8), and 49.1 (j = 10) kcal mol -1 , respectively. This trend can be explained by the trade-off between stereoelectronic requirement and ring strain in the proton shift transition structure. Among these reactions, only the [1,6] proton shift with the lowest activation barrier can occur intramolecularly under mild reaction conditions. The others are unlikely to take place in a direct manner. Consequently, proton shuttles are generally required to facilitate these sigmatropic proton shifts through a protonation/deprotonation mechanism.

  9. Random coil chemical shift for intrinsically disordered proteins

    DEFF Research Database (Denmark)

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

    2011-01-01

    Secondary chemical shift analysis is the main NMR method for detection of transiently formed secondary structure in intrinsically disordered proteins. The quality of the secondary chemical shifts is dependent on an appropriate choice of random coil chemical shifts. We report random coil chemical....... 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...

  10. Spiral growth of few-layer MoS{sub 2} by chemical vapor deposition

    Energy Technology Data Exchange (ETDEWEB)

    Dong, X.; Yan, C.; Tomer, D.; Li, L., E-mail: lianli@uwm.edu [Department of Physics, University of Wisconsin, Milwaukee, Wisconsin 53211 (United States); Li, C. H. [Naval Research Laboratory, Washington, DC 20375 (United States)

    2016-08-01

    Growth spirals exhibit appealing properties due to a preferred layer stacking and lack of inversion symmetry. Here, we report spiral growth of MoS{sub 2} during chemical vapor deposition on SiO{sub 2}/Si and epitaxial graphene/SiC substrates, and their physical and electronic properties. We determine the layer-dependence of the MoS{sub 2} bandgap, ranging from 2.4 eV for the monolayer to a constant of 1.3 eV beyond the fifth layer. We further observe that spirals predominantly initiate at the step edges of the SiC substrate, based on which we propose a growth mechanism driven by screw dislocation created by the coalescence of two growth fronts at steps.

  11. chemical shift tensors in helical peptides by dipolar-modulated chemical shift recoupling NMR

    International Nuclear Information System (INIS)

    Yao Xiaolan; Yamaguchi, Satoru; Hong Mei

    2002-01-01

    The Cα chemical shift tensors of proteins contain information on the backbone conformation. We have determined the magnitude and orientation of the Cα chemical shift tensors of two peptides with α-helical torsion angles: the Ala residue in G*AL (φ=-65.7 deg., ψ=-40 deg.), and the Val residue in GG*V (φ=-81.5 deg., ψ=-50.7 deg.). The magnitude of the tensors was determined from quasi-static powder patterns recoupled under magic-angle spinning, while the orientation of the tensors was extracted from Cα-Hα and Cα-N dipolar modulated powder patterns. The helical Ala Cα chemical shift tensor has a span of 36 ppm and an asymmetry parameter of 0.89. Its σ 11 axis is 116 deg. ± 5 deg. from the Cα-Hα bond while the σ 22 axis is 40 deg. ± 5 deg. from the Cα-N bond. The Val tensor has an anisotropic span of 25 ppm and an asymmetry parameter of 0.33, both much smaller than the values for β-sheet Val found recently (Yao and Hong, 2002). The Val σ 33 axis is tilted by 115 deg. ± 5 deg. from the Cα-Hα bond and 98 deg. ± 5 deg. from the Cα-N bond. These represent the first completely experimentally determined Cα chemical shift tensors of helical peptides. Using an icosahedral representation, we compared the experimental chemical shift tensors with quantum chemical calculations and found overall good agreement. These solid-state chemical shift tensors confirm the observation from cross-correlated relaxation experiments that the projection of the Cα chemical shift tensor onto the Cα-Hα bond is much smaller in α-helices than in β-sheets

  12. Chemical milling of zircaloy tubing to produce integral OD spiral finned tubes. AWBA development program

    Science.gov (United States)

    Horwood, W. A.

    1982-02-01

    A detailed process description is provided for producing integral spiral fins on the outside surface of Zircaloy nuclear fuel cladding tubes by masking with pressure sensitive tape strips and then chemical milling (pickling) the tube wall between the tape strips to leave the fins in relief. Fins up to 0.020 inch high by 0.05 to 0.12 inch wide were consistently produced on tubes having wall thickness of 0.008 inch or greater after fin pickling. Wall thickness uniformity was excellent. Information is provided on tube surface preparation to maximize tape mask adhesion time during pickling, acid chemistry control to prevent local tube wall thinning near the fin, and pickling techniques to promote uniform material removal. Simple fixture designs are described for quickly and conveniently applying the tape strips to the tube wall in an accurate spiral.

  13. Using chemical shift perturbation to characterise ligand binding.

    Science.gov (United States)

    Williamson, Mike P

    2013-08-01

    Chemical shift perturbation (CSP, chemical shift mapping or complexation-induced changes in chemical shift, CIS) follows changes in the chemical shifts of a protein when a ligand is added, and uses these to determine the location of the binding site, the affinity of the ligand, and/or possibly the structure of the complex. A key factor in determining the appearance of spectra during a titration is the exchange rate between free and bound, or more specifically the off-rate koff. When koff is greater than the chemical shift difference between free and bound, which typically equates to an affinity Kd weaker than about 3μM, then exchange is fast on the chemical shift timescale. Under these circumstances, the observed shift is the population-weighted average of free and bound, which allows Kd to be determined from measurement of peak positions, provided the measurements are made appropriately. (1)H shifts are influenced to a large extent by through-space interactions, whereas (13)Cα and (13)Cβ shifts are influenced more by through-bond effects. (15)N and (13)C' shifts are influenced both by through-bond and by through-space (hydrogen bonding) interactions. For determining the location of a bound ligand on the basis of shift change, the most appropriate method is therefore usually to measure (15)N HSQC spectra, calculate the geometrical distance moved by the peak, weighting (15)N shifts by a factor of about 0.14 compared to (1)H shifts, and select those residues for which the weighted shift change is larger than the standard deviation of the shift for all residues. Other methods are discussed, in particular the measurement of (13)CH3 signals. Slow to intermediate exchange rates lead to line broadening, and make Kd values very difficult to obtain. There is no good way to distinguish changes in chemical shift due to direct binding of the ligand from changes in chemical shift due to allosteric change. Ligand binding at multiple sites can often be characterised, by

  14. Rapid and reliable protein structure determination via chemical shift threading.

    Science.gov (United States)

    Hafsa, Noor E; Berjanskii, Mark V; Arndt, David; Wishart, David S

    2018-01-01

    Protein structure determination using nuclear magnetic resonance (NMR) spectroscopy can be both time-consuming and labor intensive. Here we demonstrate how chemical shift threading can permit rapid, robust, and accurate protein structure determination using only chemical shift data. Threading is a relatively old bioinformatics technique that uses a combination of sequence information and predicted (or experimentally acquired) low-resolution structural data to generate high-resolution 3D protein structures. The key motivations behind using NMR chemical shifts for protein threading lie in the fact that they are easy to measure, they are available prior to 3D structure determination, and they contain vital structural information. The method we have developed uses not only sequence and chemical shift similarity but also chemical shift-derived secondary structure, shift-derived super-secondary structure, and shift-derived accessible surface area to generate a high quality protein structure regardless of the sequence similarity (or lack thereof) to a known structure already in the PDB. The method (called E-Thrifty) was found to be very fast (often chemical shift refinement, these results suggest that protein structure determination, using only NMR chemical shifts, is becoming increasingly practical and reliable. E-Thrifty is available as a web server at http://ethrifty.ca .

  15. Chemical shift of UL 3 edges in different uranium compounds ...

    Indian Academy of Sciences (India)

    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 ...

  16. A probabilistic approach for validating protein NMR chemical shift assignments

    International Nuclear Information System (INIS)

    Wang Bowei; Wang, Yunjun; Wishart, David S.

    2010-01-01

    It has been estimated that more than 20% of the proteins in the BMRB are improperly referenced and that about 1% of all chemical shift assignments are mis-assigned. These statistics also reflect the likelihood that any newly assigned protein will have shift assignment or shift referencing errors. The relatively high frequency of these errors continues to be a concern for the biomolecular NMR community. While several programs do exist to detect and/or correct chemical shift mis-referencing or chemical shift mis-assignments, most can only do one, or the other. The one program (SHIFTCOR) that is capable of handling both chemical shift mis-referencing and mis-assignments, requires the 3D structure coordinates of the target protein. Given that chemical shift mis-assignments and chemical shift re-referencing issues should ideally be addressed prior to 3D structure determination, there is a clear need to develop a structure-independent approach. Here, we present a new structure-independent protocol, which is based on using residue-specific and secondary structure-specific chemical shift distributions calculated over small (3-6 residue) fragments to identify mis-assigned resonances. The method is also able to identify and re-reference mis-referenced chemical shift assignments. Comparisons against existing re-referencing or mis-assignment detection programs show that the method is as good or superior to existing approaches. The protocol described here has been implemented into a freely available Java program called 'Probabilistic Approach for protein Nmr Assignment Validation (PANAV)' and as a web server (http://redpoll.pharmacy.ualberta.ca/PANAVhttp://redpoll.pharmacy.ualberta.ca/PANAV) which can be used to validate and/or correct as well as re-reference assigned protein chemical shifts.

  17. Validation of archived chemical shifts through atomic coordinates

    Science.gov (United States)

    Rieping, Wolfgang; Vranken, Wim F

    2010-01-01

    The public archives containing protein information in the form of NMR chemical shift data at the BioMagResBank (BMRB) and of 3D structure coordinates at the Protein Data Bank are continuously expanding. The quality of the data contained in these archives, however, varies. The main issue for chemical shift values is that they are determined relative to a reference frequency. When this reference frequency is set incorrectly, all related chemical shift values are systematically offset. Such wrongly referenced chemical shift values, as well as other problems such as chemical shift values that are assigned to the wrong atom, are not easily distinguished from correct values and effectively reduce the usefulness of the archive. We describe a new method to correct and validate protein chemical shift values in relation to their 3D structure coordinates. This method classifies atoms using two parameters: the per-atom solvent accessible surface area (as calculated from the coordinates) and the secondary structure of the parent amino acid. Through the use of Gaussian statistics based on a large database of 3220 BMRB entries, we obtain per-entry chemical shift corrections as well as Z scores for the individual chemical shift values. In addition, information on the error of the correction value itself is available, and the method can retain only dependable correction values. We provide an online resource with chemical shift, atom exposure, and secondary structure information for all relevant BMRB entries (http://www.ebi.ac.uk/pdbe/nmr/vasco) and hope this data will aid the development of new chemical shift-based methods in NMR. Proteins 2010. © 2010 Wiley-Liss, Inc. PMID:20602353

  18. Chemical Shift Imaging (CSI) by precise object displacement

    OpenAIRE

    Leclerc, Sebastien; Trausch, Gregory; Cordier, Benoit; Grandclaude, Denis; Retournard, Alain; Fraissard, Jacques; Canet, Daniel

    2006-01-01

    International audience; A mechanical device (NMR lift) has been built for displacing vertically an object (typically a NMR sample tube) inside the NMR probe with an accuracy of 1 Μm. A series of single pulse experiments are performed for incremented vertical positions of the sample. With a sufficiently spatially selective rf field, one obtains chemical shift information along the displacement direction (one dimensional Chemical Shift Imaging – CSI). Knowing the vertical radio-frequency (rf) f...

  19. PROSHIFT: Protein chemical shift prediction using artificial neural networks

    International Nuclear Information System (INIS)

    Meiler, Jens

    2003-01-01

    The importance of protein chemical shift values for the determination of three-dimensional protein structure has increased in recent years because of the large databases of protein structures with assigned chemical shift data. These databases have allowed the investigation of the quantitative relationship between chemical shift values obtained by liquid state NMR spectroscopy and the three-dimensional structure of proteins. A neural network was trained to predict the 1 H, 13 C, and 15 N of proteins using their three-dimensional structure as well as experimental conditions as input parameters. It achieves root mean square deviations of 0.3 ppm for hydrogen, 1.3 ppm for carbon, and 2.6 ppm for nitrogen chemical shifts. The model reflects important influences of the covalent structure as well as of the conformation not only for backbone atoms (as, e.g., the chemical shift index) but also for side-chain nuclei. For protein models with a RMSD smaller than 5 A a correlation of the RMSD and the r.m.s. deviation between the predicted and the experimental chemical shift is obtained. Thus the method has the potential to not only support the assignment process of proteins but also help with the validation and the refinement of three-dimensional structural proposals. It is freely available for academic users at the PROSHIFT server: www.jens-meiler.de/proshift.html

  20. Unraveling the meaning of chemical shifts in protein NMR.

    Science.gov (United States)

    Berjanskii, Mark V; Wishart, David S

    2017-11-01

    Chemical shifts are among the most informative parameters in protein NMR. They provide wealth of information about protein secondary and tertiary structure, protein flexibility, and protein-ligand binding. In this report, we review the progress in interpreting and utilizing protein chemical shifts that has occurred over the past 25years, with a particular focus on the large body of work arising from our group and other Canadian NMR laboratories. More specifically, this review focuses on describing, assessing, and providing some historical context for various chemical shift-based methods to: (1) determine protein secondary and super-secondary structure; (2) derive protein torsion angles; (3) assess protein flexibility; (4) predict residue accessible surface area; (5) refine 3D protein structures; (6) determine 3D protein structures and (7) characterize intrinsically disordered proteins. This review also briefly covers some of the methods that we previously developed to predict chemical shifts from 3D protein structures and/or protein sequence data. It is hoped that this review will help to increase awareness of the considerable utility of NMR chemical shifts in structural biology and facilitate more widespread adoption of chemical-shift based methods by the NMR spectroscopists, structural biologists, protein biophysicists, and biochemists worldwide. This article is part of a Special Issue entitled: Biophysics in Canada, edited by Lewis Kay, John Baenziger, Albert Berghuis and Peter Tieleman. Copyright © 2017 Elsevier B.V. All rights reserved.

  1. Drug discovery for hearing loss: Phenotypic screening of chemical compounds on primary cultures of the spiral ganglion.

    Science.gov (United States)

    Whitlon, Donna S

    2017-06-01

    In the United States there are, at present, no drugs that are specifically FDA approved to treat hearing loss. Although several clinical trials are ongoing, including one testing D-methionine that is supported by the US Army, none of these trials directly address the effect of noise exposure on cochlear spiral ganglion neurons. We recently published the first report of a systematic chemical compound screen using primary, mammalian spiral ganglion cultures in which we were able to detect a compound and others in its class that increased neurite elongation, a critical step in restoring cochlear synapses after noise induced hearing loss. Here we discuss the issues, both pro and con, that influenced the development of our approach. These considerations may be useful for future compound screens that target the same or other attributes of cochlear spiral ganglion neurons. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Counterion influence on chemical shifts in strychnine salts.

    Science.gov (United States)

    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 (1)H and (13)C 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. 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 with 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. Copyright © 2013 John Wiley & Sons, Ltd.

  3. 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.

  4. Bayesian inference of protein structure from chemical shift data.

    Science.gov (United States)

    Bratholm, Lars A; Christensen, Anders S; Hamelryck, Thomas; Jensen, Jan H

    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, and a bias is introduced which might result in incorrect structures. In the inferential structure determination framework, both the unknown structure and the disagreement between experimental and back-calculated data are formulated as a joint probability distribution, thus utilizing the full information 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 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, the simulations suggests that sampling both the structure and the uncertainties in chemical shift prediction leads more accurate structures compared to conventional methods using empirical determined weights. The Cauchy distribution, using either sampled uncertainties or predetermined weights, did, however, 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.

  5. Evaluating amber force fields using computed NMR chemical shifts.

    Science.gov (United States)

    Koes, David R; Vries, John K

    2017-10-01

    NMR chemical shifts can be computed from molecular dynamics (MD) simulations using a template matching approach and a library of conformers containing chemical shifts generated from ab initio quantum calculations. This approach has potential utility for evaluating the force fields that underlie these simulations. Imperfections in force fields generate flawed atomic coordinates. Chemical shifts obtained from flawed coordinates have errors that can be traced back to these imperfections. We use this approach to evaluate a series of AMBER force fields that have been refined over the course of two decades (ff94, ff96, ff99SB, ff14SB, ff14ipq, and ff15ipq). For each force field a series of MD simulations are carried out for eight model proteins. The calculated chemical shifts for the 1 H, 15 N, and 13 C a atoms are compared with experimental values. Initial evaluations are based on root mean squared (RMS) errors at the protein level. These results are further refined based on secondary structure and the types of atoms involved in nonbonded interactions. The best chemical shift for identifying force field differences is the shift associated with peptide protons. Examination of the model proteins on a residue by residue basis reveals that force field performance is highly dependent on residue position. Examination of the time course of nonbonded interactions at these sites provides explanations for chemical shift differences at the atomic coordinate level. Results show that the newer ff14ipq and ff15ipq force fields developed with the implicitly polarized charge method perform better than the older force fields. © 2017 Wiley Periodicals, Inc.

  6. Frequency response of multipoint chemical shift-based spectral decomposition.

    Science.gov (United States)

    Brodsky, Ethan K; Chebrolu, Venkata V; Block, Walter F; Reeder, Scott B

    2010-10-01

    To provide a framework for characterizing the frequency response of multipoint chemical shift based species separation techniques. Multipoint chemical shift based species separation techniques acquire complex images at multiple echo times and perform maximum likelihood estimation to decompose signal from different species into separate images. In general, after a nonlinear process of estimating and demodulating the field map, these decomposition methods are linear transforms from the echo-time domain to the chemical-shift-frequency domain, analogous to the discrete Fourier transform (DFT). In this work we describe a technique for finding the magnitude and phase of chemical shift decomposition for input signals over a range of frequencies using numerical and experimental modeling and examine several important cases of species separation. Simple expressions can be derived to describe the response to a wide variety of input signals. Agreement between numerical modeling and experimental results is very good. Chemical shift-based species separation is linear, and therefore can be fully described by the magnitude and phase curves of the frequency response. The periodic nature of the frequency response has important implications for the robustness of various techniques for resolving ambiguities in field inhomogeneity.

  7. MR imaging of osteonecrosis using frequency selective chemical shift sequences

    International Nuclear Information System (INIS)

    Duda, S.H.; Laniado, M.; Schick, F.

    1993-01-01

    The MR appearance of osteonecrosis was assessed on selective fat- and water images to further evaluate the nature of double-line sign. Conventional T1- and T2-weighted SE and frequency selective chemical shift images of eight patients with avascular necrosis of the femoral head and three patients with bone infarcts were retrospectively reviewed. Eight of 11 patients showed a double-line sign on T2-weighted SE images. In these cases, correlation with selective water images revealed that a chemical shift artifact contributed to appearance and location of the hyperintense line. The authors conclude that chemical shift imaging improves our understanding of the nature of the double-line sign. (orig.) [de

  8. 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

    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......, and a bias is introduced which might result in incorrect structures. In the inferential structure determination framework, both the unknown structure and the disagreement between experimental and back-calculated data are formulated as a joint probability distribution, thus utilizing the full information...

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

    International Nuclear Information System (INIS)

    Werf, Ramon M. van der; Tessari, Marco; Wijmenga, Sybren S.

    2013-01-01

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

  10. 15N NMR Chemical Shifts of Ring Substituted Benzonitriles

    Czech Academy of Sciences Publication Activity Database

    Žáček, Petr; Dransfeld, A.; Exner, Otto; Schraml, Jan

    2006-01-01

    Roč. 44, č. 12 (2006), s. 1073-1080 ISSN 0749-1581 R&D Projects: GA ČR(CZ) GA203/06/0738 Institutional research plan: CEZ:AV0Z40720504; CEZ:AV0Z40550506 Keywords : Hammett correlation * chemical shifts * magnetic susceptibility Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.610, year: 2006

  11. Hysteresis and drift of spiral waves near heterogeneities: From chemical experiments to cardiac simulations

    Science.gov (United States)

    Nakouzi, Elias; Totz, Jan Frederik; Zhang, Zhihui; Steinbock, Oliver; Engel, Harald

    2016-02-01

    Dissipative patterns in excitable reaction-diffusion systems can be strongly affected by spatial heterogeneities. Using the photosensitive Belousov-Zhabotinsky reaction, we show a hysteresis effect in the transition between free and pinned spiral rotation. The latter state involves the rotation around a disk-shaped obstacle with an impermeable and inert boundary. The transition is controlled by changes in light intensity. For permeable heterogeneities of higher excitability, we observe spiral drift along both linear and circular boundaries. Our results confirm recent theoretical predictions and, in the case of spiral drift, are further reproduced by numerical simulations with a modified Oregonator model. Additional simulations with a cardiac model show that orbital motion can also exist in anisotropic and three-dimensional systems.

  12. Anisotropy of the fluorine chemical shift tensor in UF6

    International Nuclear Information System (INIS)

    Rigny, P.

    1965-04-01

    An 19 F magnetic resonance study of polycrystalline UF 6 is presented. The low temperature complex line can be analyzed as the superposition of two distinct lines, which is attributed to a distortion of the UF 6 octahedron in the solid. The shape of the two components is studied. Their width is much larger than the theoretical dipolar width, and must be explained by large anisotropies of the fluorine chemical shift tensors. The resulting shape functions of the powder spectra are determined. The values of the parameters of the chemical shift tensors yield estimates of the characters of the U-F bonds, and this gives some information on the ground state electronic wave function of the UF 6 molecule in the solid. (author) [fr

  13. Temperature dependence of 1H chemical shifts in proteins

    International Nuclear Information System (INIS)

    Baxter, Nicola J.; Williamson, Michael P.

    1997-01-01

    Temperature coefficients have been measured by 2D NMR methods for the amide and CαH proton chemical shifts in two globular proteins, bovine pancreatic trypsin inhibitor and hen egg-white lysozyme.The temperature-dependent changes in chemical shift are generally linear up to about 15 deg. below the global denaturation temperature, and the derived coefficients span a range of roughly -16 to +2 ppb/K for amide protons and -4 to +3 ppb/K for CαH. The temperature coefficients can be rationalized by the assumption that heating causes increases in thermal motion in the protein. Precise calculations of temperature coefficients derived from protein coordinates are not possible,since chemical shifts are sensitive to small changes in atomic coordinates.Amide temperature coefficients correlate well with the location of hydrogen bonds as determined by crystallography. It is concluded that a combined use of both temperature coefficients and exchange rates produces a far more reliable indicator of hydrogen bonding than either alone. If an amide proton exchanges slowly and has a temperature coefficient more positive than-4.5 ppb/K, it is hydrogen bonded, while if it exchanges rapidly and has a temperature coefficient more negative than -4.5 ppb/K, it is not hydrogen bonded. The previously observed unreliability of temperature coefficients as measures of hydrogen bonding in peptides may arise from losses of peptide secondary structure on heating

  14. Tracking Target and Spiral Waves

    DEFF Research Database (Denmark)

    Jensen, Flemming G.; Sporring, Jon; Nielsen, Mads

    2002-01-01

    A new algorithm for analyzing the evolution of patterns of spiral and target waves in large aspect ratio chemical systems is introduced. The algorithm does not depend on finding the spiral tip but locates the center of the pattern by a new concept, called the spiral focus, which is defined by the...

  15. Solvent Effects on Oxygen-17 Chemical Shifts in Amides. Quantitative Linear Solvation Shift Relationships

    Science.gov (United States)

    Díez, Ernesto; Fabián, Jesús San; Gerothanassis, Ioannis P.; Esteban, Angel L.; Abboud, José-Luis M.; Contreras, Ruben H.; de Kowalewski, Dora G.

    1997-01-01

    A multiple-linear-regression analysis (MLRA) has been carried out using the Kamlet-Abboud-Taft (KAT) solvatochromic parameters in order to elucidate and quantify the solvent effects on the17O chemical shifts ofN-methylformamide (NMF),N,N-dimethylformamide (DMF),N-methylacetamide (NMA), andN,N-dimethylacetamide (DMA). The chemical shifts of the four molecules show the same dependence (in ppm) on the solvent polarity-polarizability, i.e., -22π*. The influence of the solvent hydrogen-bond-donor (HBD) acidities is slightly larger for the acetamides NMA and DMA, i.e., -48α, than for the formamides NMF and DMF, i.e., -42α. The influence of the solvent hydrogen-bond-acceptor (HBA) basicities is negligible for the nonprotic molecules DMF and DMA but significant for the protic molecules NMF and NMA, i.e., -9β. The effect of substituting the N-H hydrogen by a methyl group amounts to -5.9 ppm in NMF and 5.4 ppm in NMA. The effect of substituting the O=C-H hydrogen amounts to 5.5 ppm in NMF and 16.8 ppm in DMF. The model of specific hydration sites of amides by I. P. Gerothanassis and C. Vakka [J. Org. Chem.59,2341 (1994)] is settled in a more quantitative basis and the model by M. I. Burgar, T. E. St. Amour, and D. Fiat [J. Phys. Chem.85,502 (1981)] is critically evaluated.17O hydration shifts have been calculated for formamide (FOR) by the ab initio LORG method at the 6-31G* level. For a formamide surrounded by the four in-plane molecules of water in the first hydration shell, the calculated17O shift change due to the four hydrogen bonds, -83.2 ppm, is smaller than the empirical hydration shift, -100 ppm. The17O shift change from each out-of-plane water molecule hydrogen-bonded to the amide oxygen is -18.0 ppm. These LORG results support the conclusion that no more than four water molecules are hydrogen-bonded to the amide oxygen in formamide.

  16. NMR chemical shifts in amino acids: Effects of environments, electric field, and amine group rotation

    International Nuclear Information System (INIS)

    Yoon, Young-Gui; Pfrommer, Bernd G.; Louie, Steven G.; Canning, Andrew

    2002-01-01

    The authors present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. To get an insight on how different environments affect the chemical shifts, they study the transition from the crystalline phase to completely isolated molecules of glycine. In the crystalline limit, the shifts are dominated by intermolecular hydrogen-bonds. In the molecular limit, however, dipole electric field effects dominate the behavior of the chemical shifts. They show that it is necessary to average the chemical shifts in glycine over geometries. Tensor components are analyzed to get the angle dependent proton chemical shifts, which is a more refined characterization method

  17. NMR chemical shifts in amino acids: Effects of environments, electric field, and amine group rotation

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Young-Gui; Pfrommer, Bernd G.; Louie, Steven G.; Canning, Andrew

    2002-03-03

    The authors present calculations of NMR chemical shifts in crystalline phases of some representative amino acids such as glycine, alanine, and alanyl-alanine. To get an insight on how different environments affect the chemical shifts, they study the transition from the crystalline phase to completely isolated molecules of glycine. In the crystalline limit, the shifts are dominated by intermolecular hydrogen-bonds. In the molecular limit, however, dipole electric field effects dominate the behavior of the chemical shifts. They show that it is necessary to average the chemical shifts in glycine over geometries. Tensor components are analyzed to get the angle dependent proton chemical shifts, which is a more refined characterization method.

  18. Logarithmic Spiral

    Indian Academy of Sciences (India)

    anti-clockwise direction and we get a right-handed spiral. (Figure 2). We know that the derivative of eX is also eX. Various properties of logarithmic spiral depend on this property of eX. Properties of Logarithmic Spiral. 1. The most important property of a logarithmic spiral is that r (i.e. the distance from the origin) increases.

  19. Random coil chemical shift for intrinsically disordered proteins: effects of temperature and pH

    International Nuclear Information System (INIS)

    Kjaergaard, Magnus; Brander, Søren; Poulsen, Flemming M.

    2011-01-01

    Secondary chemical shift analysis is the main NMR method for detection of transiently formed secondary structure in intrinsically disordered proteins. The quality of the secondary chemical shifts is dependent on an appropriate choice of random coil chemical shifts. We report random coil chemical shifts and sequence correction factors determined for a GGXGG peptide series following the approach of Schwarzinger et al. (J Am Chem Soc 123(13):2970–2978, 2001). The chemical shifts are determined at neutral pH in order to match the conditions of most studies of intrinsically disordered proteins. 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 structure in disordered proteins.

  20. Chemical shift of U L3 edges in different uranium compounds ...

    Indian Academy of Sciences (India)

    Administrator

    the chemical environment of the metal ion. The change in absorption edge which could be attributed to different chemical environment of a metal ion inside a compound is generally known as the chemical shift. In the present study, the effect of chemical environ- ment on shifting of L3 X-ray absorption edge of uranium.

  1. 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.

  2. SimShiftDB; local conformational restraints derived from chemical shift similarity searches on a large synthetic database

    International Nuclear Information System (INIS)

    Ginzinger, Simon W.; Coles, Murray

    2009-01-01

    We present SimShiftDB, a new program to extract conformational data from protein chemical shifts using structural alignments. The alignments are obtained in searches of a large database containing 13,000 structures and corresponding back-calculated chemical shifts. SimShiftDB makes use of chemical shift data to provide accurate results even in the case of low sequence similarity, and with even coverage of the conformational search space. We compare SimShiftDB to HHSearch, a state-of-the-art sequence-based search tool, and to TALOS, the current standard tool for the task. We show that for a significant fraction of the predicted similarities, SimShiftDB outperforms the other two methods. Particularly, the high coverage afforded by the larger database often allows predictions to be made for residues not involved in canonical secondary structure, where TALOS predictions are both less frequent and more error prone. Thus SimShiftDB can be seen as a complement to currently available methods

  3. Chemical constituents and antioxidant and biological activities of the essential oil from leaves of Solanum spirale.

    Science.gov (United States)

    Keawsa-ard, Sukanya; Liawruangrath, Boonsom; Liawruangrath, Saisunee; Teerawutgulrag, Aphiwat; Pyne, Stephen G

    2012-07-01

    The essential oil of the leaves Solanium spirale Roxb. was isolated by hydrodistillation and analyzed for the first time using GC and GC-MS. Thirty-nine constituents were identified, constituting 73.36% of the total chromatographical oil components. (E)-Phytol (48.10%), n-hexadecanoic acid (7.34%), beta-selinene (3.67%), alpha-selinene (2.74%), octadecanoic acid (2.12%) and hexahydrofarnesyl acetone (2.00%) were the major components of this oil. The antioxidant activity of the essential oil was evaluated by using the DPPH (1,1-diphenyl-2-picrylhydrazyl) radical scavenging assay. The oil exhibited week antioxidant activity with an IC50 of 41.89 mg/mL. The essential oil showed significant antibacterial activity against both Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus with MIC values of 43.0 microg/mL and 21.5 microg/mL, respectively. It also showed significant cytotoxicity against KB (oral cancer), MCF-7 (breast cancer) and NCI-H187 (small cell lung cancer) with the IC50 values of 26.42, 19.69, and 24.02 microg/mL, respectively.

  4. MR chemical shift imaging and spectroscopy of atherosclerotic plaque

    International Nuclear Information System (INIS)

    Vinitski, S.; Consigny, P.M.; Shapiro, M.J.; Janes, N.; Smullens, S.N.; Rifkin, M.D.

    1989-01-01

    The purpose of this study was to develop a technique for in vivo imaging and characterization of atherosclerotic plaque. The authors used a spin-echo technique with a short echo time (TE) of 11 msec. Lipid/water suppression was achieved by means of hybrid chemical shift imaging. Lesions were induced in three rabbits by a combination of balloon denudation of the abdominal aorta and a high-cholesterol diet. Following in vivo imaging of these rabbit aortas and human carotid arteries (1.5 T), the animals were killed or carotid endarterectomy was performed so that the plaques could be excised. The plaques were then analyzed in vitro both histologically and with high-resolution spectroscopy (8.5 T). Use of the short TE improved lesion visualization. The fat/water suppression showed only a small amount of mobile lipids in plaque. Both MR spectroscopic and histologic analysis corroborated these images. The composition of atherosclerotic plaques in both humans and rabbits was demonstrated to be heterogeneous, with predominantly nonmobile lipids. These results suggest that the combination of short TE MR imaging and fat/water suppression can identify plaque and delineate areas containing mobile lipids

  5. Spiral symmetry

    CERN Document Server

    Hargittai, Istvan

    1992-01-01

    From the tiny twisted biological molecules to the gargantuan curling arms of many galaxies, the physical world contains a startling repetition of spiral patterns. Today, researchers have a keen interest in identifying, measuring, and defining these patterns in scientific terms. Spirals play an important role in the growth processes of many biological forms and organisms. Also, through time, humans have imitated spiral motifs in their art forms, and invented new and unusual spirals which have no counterparts in the natural world. Therefore, one goal of this multiauthored book is to stress the c

  6. The PROSECCO server for chemical shift predictions in ordered and disordered proteins.

    Science.gov (United States)

    Sanz-Hernández, Máximo; De Simone, Alfonso

    2017-11-01

    The chemical shifts measured in solution-state and solid-state nuclear magnetic resonance (NMR) are powerful probes of the structure and dynamics of protein molecules. The exploitation of chemical shifts requires methods to correlate these data with the protein structures and sequences. We present here an approach to calculate accurate chemical shifts in both ordered and disordered proteins using exclusively the information contained in their sequences. Our sequence-based approach, protein sequences and chemical shift correlations (PROSECCO), achieves the accuracy of the most advanced structure-based methods in the characterization of chemical shifts of folded proteins and improves the state of the art in the study of disordered proteins. Our analyses revealed fundamental insights on the structural information carried by NMR chemical shifts of structured and unstructured protein states.

  7. Evaluation of fatty replacement in the normal thymus with chemical-shift MR imaging

    International Nuclear Information System (INIS)

    Inaoka, Tsutomu; Takahashi, Koji; Iwata, Kunihiro

    2004-01-01

    The purpose of this study was to evaluate a fatty replacement in the normal thymus with chemical-shift MR imaging and a correlation between chemical-shift ratio and age. Between December 2001 and January 2003, 30 normal subjects (15 males and 15 females 8-25 years, mean age 15.7 years) who underwent chemical-shift MR imaging for the thymus were assessed. Signal intensities of the thymus and the paraspinal muscle were measured and thymus/muscle ratios (T/M ratios) were calculated. We calculated signal intensity alterations between in-phase and opposed-phase images (chemical-shift ratios) and evaluated a correlation between age and them. A significant correlation between chemical-shift ratios and age was identified (r=0.725, p<.001). Chemical-shift MR imaging can depict fatty replacement in the normal thymus in the adolescence and young adults. (author)

  8. Identifying secondary structures in proteins using NMR chemical shift 3D correlation maps

    Science.gov (United States)

    Kumari, Amrita; Dorai, Kavita

    2013-06-01

    NMR chemical shifts are accurate indicators of molecular environment and have been extensively used as aids in protein structure determination. This work focuses on creating empirical 3D correlation maps of backbone chemical shift nuclei for use as identifiers of secondary structure elements in proteins. A correlated database of backbone nuclei chemical shifts was constructed from experimental structural data gathered from entries in the Protein Data Bank (PDB) as well as isotropic chemical shift values from the RefDB database. Rigorous statistical analysis of the maps led to the conclusion that specific correlations between triplets of backbone chemical shifts are best able to differentiate between different secondary structures such as α-helices, β-strands and turns. The method is compared with similar techniques that use NMR chemical shift information as aids in biomolecular structure determination and performs well in tests done on experimental data determined for different types of proteins, including large multi-domain proteins and membrane proteins.

  9. Temperature dependence of1H NMR chemical shifts and its influence on estimated metabolite concentrations.

    Science.gov (United States)

    Wermter, Felizitas C; Mitschke, Nico; Bock, Christian; Dreher, Wolfgang

    2017-12-01

    Temperature dependent chemical shifts of important brain metabolites measured by localised 1 H MRS were investigated to test how the use of incorrect prior knowledge on chemical shifts impairs the quantification of metabolite concentrations. Phantom measurements on solutions containing 11 metabolites were performed on a 7 T scanner between 1 and 43 °C. The temperature dependence of the chemical shift differences was fitted by a linear model. Spectra were simulated for different temperatures and analysed by the AQSES program (jMRUI 5.2) using model functions with chemical shift values for 37 °C. Large differences in the temperature dependence of the chemical shift differences were determined with a maximum slope of about ±7.5 × 10 -4  ppm/K. For 32-40 °C, only minor quantification errors resulted from using incorrect chemical shifts, with the exception of Cr and PCr. For 1-10 °C considerable quantification errors occurred if the temperature dependence of the chemical shifts was neglected. If 1 H MRS measurements are not performed at 37 °C, for which the published chemical shift values have been determined, the temperature dependence of chemical shifts should be considered to avoid systematic quantification errors, particularly for measurements on animal models at lower temperatures.

  10. Empirical correlation between protein backbone 15N and 13C secondary chemical shifts and its application to nitrogen chemical shift re-referencing

    International Nuclear Information System (INIS)

    Wang Liya; Markley, John L.

    2009-01-01

    The linear analysis of chemical shifts (LACS) has provided a robust method for identifying and correcting 13 C chemical shift referencing problems in data from protein NMR spectroscopy. Unlike other approaches, LACS does not require prior knowledge of the three-dimensional structure or inference of the secondary structure of the protein. It also does not require extensive assignment of the NMR data. We report here a way of extending the LACS approach to 15 N NMR data from proteins, so as to enable the detection and correction of inconsistencies in chemical shift referencing for this nucleus. The approach is based on our finding that the secondary 15 N chemical shift of the backbone nitrogen atom of residue i is strongly correlated with the secondary chemical shift difference (experimental minus random coil) between the alpha and beta carbons of residue i - 1. Thus once alpha and beta 13 C chemical shifts are available (their difference is referencing error-free), the 15 N referencing can be validated, and an appropriate offset correction can be derived. This approach can be implemented prior to a structure determination and can be used to analyze potential referencing problems in database data not associated with three-dimensional structure. Application of the LACS algorithm to the current BMRB protein chemical shift database, revealed that nearly 35% of the BMRB entries have δ 15 N values mis-referenced by over 0.7 ppm and over 25% of them have δ 1 H N values mis-referenced by over 0.12 ppm. One implication of the findings reported here is that a backbone 15 N chemical shift provides a better indicator of the conformation of the preceding residue than of the residue itself

  11. 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...

  12. Quantum chemical calculation and experimental measurement of the 13C chemical shift tensors of vanillin and 3,4-dimethoxybenzaldehyde

    Science.gov (United States)

    Zheng, Guang; Hu, Jianzhi; Zhang, Xiaodong; Shen, Lianfang; Ye, Chaohui; Webb, Graham A.

    1997-03-01

    The principal values of the 13C nuclear magnetic resonance chemical shift tensors in vanillin and 3,4-dimethoxybenzaldehyde are reported. Theoretical results of the 13C chemical shift tensors were obtained by employing the gauge included atomic orbital (GIAO) approach. The geometrical parameters were optimized by using the MNDO method. The observed chemical shifts of these two compounds were determined in powders by using the recently introduced magic angle turning (MAT) experiment. The results presented in this paper clearly demonstrate the importance of using tensor information in the study of molecular structures.

  13. Temperature-dependent chemical shift in the aqueous solution of xenon

    OpenAIRE

    Peuravaara, P. (Petri)

    2017-01-01

    Abstract At standard pressure, the chemical shift of Xe-129 in an aqueous solution of xenon exhibits a maximum as a function of temperature at 311 K, which is in contrast to the well-known density maximum of water at 277 K. In the present work, this phenomenon is studied by means of a molecular dynamics simulation, where the xenon chemical shift is computed quantum-chemically for snapshots of the simulation trajectory. Also...

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

    International Nuclear Information System (INIS)

    Karp, Jerome M.; Erylimaz, Ertan; Cowburn, David

    2015-01-01

    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

  15. Substructure elucidation and chemical shift estimation using the nuclear magnetic resonance spectral database

    International Nuclear Information System (INIS)

    Yamamoto, Osamu; Hayamizu, Kikuko; Yanagisawa, Masaru

    1989-01-01

    A computer system for substructure elucidation and chemical shift estimation by the use of nuclear magnetic resonance (NMR) spectra is described. In this system, substructures in a molecule can be elucidated by specifying chemical shift values or ranges, and conversely chemical shift values can be estimated by specifying substructures for both 1 H- and 13 C-NMR data. The retrieval of data can be performed interactively between 1 H- and 13 C-NMR data. It is possible to estimate all chemical shift values for a compound by giving its chemical structure. The search file for these purposes is created for signals (or signal groups) from a large number of 1 H- and 13 C-NMR spectra in our database. The information contained in the search file consists of substructures and the corresponding chemical shift values. A line notation system has been developed to plot chemical structures with spectral assignments of NMR signals and to extract substructures corresponding to particular chemical shift values. (author)

  16. Stereospecific assignment of the asparagine and glutamine sidechain amide protons in proteins from chemical shift analysis

    Energy Technology Data Exchange (ETDEWEB)

    Harsch, Tobias; Schneider, Philipp; Kieninger, Bärbel; Donaubauer, Harald; Kalbitzer, Hans Robert, E-mail: hans-robert.kalbitzer@biologie.uni-regensburg.de [University of Regensburg, Institute of Biophysics and Physical Biochemistry and Centre of Magnetic Resonance in Chemistry and Biomedicine (Germany)

    2017-02-15

    Side chain amide protons of asparagine and glutamine residues in random-coil peptides are characterized by large chemical shift differences and can be stereospecifically assigned on the basis of their chemical shift values only. The bimodal chemical shift distributions stored in the biological magnetic resonance data bank (BMRB) do not allow such an assignment. However, an analysis of the BMRB shows, that a substantial part of all stored stereospecific assignments is not correct. We show here that in most cases stereospecific assignment can also be done for folded proteins using an unbiased artificial chemical shift data base (UACSB). For a separation of the chemical shifts of the two amide resonance lines with differences ≥0.40 ppm for asparagine and differences ≥0.42 ppm for glutamine, the downfield shifted resonance lines can be assigned to H{sup δ21} and H{sup ε21}, respectively, at a confidence level >95%. A classifier derived from UASCB can also be used to correct the BMRB data. The program tool AssignmentChecker implemented in AUREMOL calculates the Bayesian probability for a given stereospecific assignment and automatically corrects the assignments for a given list of chemical shifts.

  17. Prediction of proton chemical shifts in RNA - Their use in structure refinement and validation

    International Nuclear Information System (INIS)

    Cromsigt, Jenny A.M.T.C.; Hilbers, Cees W.; Wijmenga, Sybren S.

    2001-01-01

    An analysis is presented of experimental versus calculated chemical shifts of the non-exchangeable protons for 28 RNA structures deposited in the Protein Data Bank, covering a wide range of structural building blocks. We have used existing models for ring-current and magnetic-anisotropy contributions to calculate the proton chemical shifts from the structures. Two different parameter sets were tried: (i) parameters derived by Ribas-Prado and Giessner-Prettre (GP set) [(1981) J. Mol. Struct.,76, 81-92.]; (ii) parameters derived by Case [(1995) J. Biomol. NMR, 6, 341-346]. Both sets lead to similar results. The detailed analysis was carried using the GP set. The root-mean-square-deviation between the predicted and observed chemical shifts of the complete database is 0.16 ppm with a Pearson correlation coefficient of 0.79. For protons in the usually well-defined A-helix environment these numbers are, 0.08 ppm and 0.96, respectively. As a result of this good correspondence, a reliable analysis could be made of the structural dependencies of the 1 H chemical shifts revealing their physical origin. For example, a down-field shift of either H2' or H3' or both indicates a high-syn/syn χ-angle. In an A-helix it is essentially the 5'-neighbor that affects the chemical shifts of H5, H6 and H8 protons. The H5, H6 and H8 resonances can therefore be assigned in an A-helix on the basis of their observed chemical shifts. In general, the chemical shifts were found to be quite sensitive to structural changes. We therefore propose that a comparison between calculated and observed 1 H chemical shifts is a good tool for validation and refinement of structures derived from NOEs and J-couplings

  18. Combined Effects of Noise and Shift Work on Workers’ Physiological Parameters in a Chemical Industry

    OpenAIRE

    M. Motamedzade; S. Ghazaiee

    2003-01-01

    This study was conducted to determine the combined effects of noise and shift work on physiological parameters including body temperature, heart rate and blood pressure. This study was performed in a chemical industry in Tehran in 1993. The workers’ physiological parameters was recorded at the beginning and at the end of all work shifts. Groups under study included : day workers (n=115) , day workers with continuous noise exposure (n=44) , two-shift workers without...

  19. Quantitative chemical-shift MR imaging cutoff value: Benign versus malignant vertebral compression – Initial experience

    Directory of Open Access Journals (Sweden)

    Dalia Z. Zidan

    2014-09-01

    Conclusion: Quantitative chemical shift MR imaging could be a valuable addition to standard MR imaging techniques and represent a rapid problem solving tool in differentiating benign from malignant vertebral compression, especially in patients with known primary malignancies.

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

    International Nuclear Information System (INIS)

    Li, Dawei; Brüschweiler, Rafael

    2015-01-01

    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

  1. Supramolecular chemical shift reagents inducing conformational transitions: NMR analysis of carbohydrate homooligomer mixtures

    DEFF Research Database (Denmark)

    Beeren, Sophie; Meier, Sebastian

    2015-01-01

    We introduce the concept of supramolecular chemical shift reagents as a tool to improve signal resolution for the NMR analysis of homooligomers. Non-covalent interactions with the shift reagent can constrain otherwise flexible analytes inducing a conformational transition that results in signal s...

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

    Directory of Open Access Journals (Sweden)

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

    2012-08-01

    Full Text Available 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, Hemidactylus frenatus, 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

  3. 29Si NMR Chemical Shift Calculation for Silicate Species by Gaussian Software

    Science.gov (United States)

    Azizi, S. N.; Rostami, A. A.; Godarzian, A.

    2005-05-01

    Hartree-Fock self-consistent-field (HF-SCF) theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts for ABOUT 90 units of 19 compounds of various silicate species of precursors for zeolites. Calculations have been performed at geometries optimized at the AM1 semi-empirical method. The GIAO-HF-SCF calculations were carried out with using three different basis sets: 6-31G*, 6-31+G** and 6-311+G(2d,p). To demonstrate the quality of the calculations the calculated chemical shifts, δ, were compared with the corresponding experimental values for the compounds in study. The results, especially with 6-31+g** are in excellent agreement with experimental values. The calculated chemical shifts, in practical point of view, appear to be accurate enough to aid in experimental peak assignments. The difference between the experimental and calculated 29Si chemical shift values not only depends on the Qn units but also it seems that basis set effects and the level of theory is more important. For the series of molecules studied here, the standard deviations and mean absolute errors for 29Si chemical shifts relative to TMS determined using Hartree--Fock 6-31+G** basis is nearly in all cases smaller than the errors for shifts determined using HF/6-311+G(2d,p).

  4. Chemical shift prediction for protein structure calculation and quality assessment using an optimally parameterized force field

    Science.gov (United States)

    Nielsen, Jakob T.; Eghbalnia, Hamid R.; Nielsen, Niels Chr.

    2011-01-01

    The exquisite sensitivity of chemical shifts as reporters of structural information, and the ability to measure them routinely and accurately, gives great import to formulations that elucidate the structure-chemical-shift relationship. Here we present a new and highly accurate, precise, and robust formulation for the prediction of NMR chemical shifts from protein structures. Our approach, shAIC (shift prediction guided by Akaikes Information Criterion), capitalizes on mathematical ideas and an information-theoretic principle, to represent the functional form of the relationship between structure and chemical shift as a parsimonious sum of smooth analytical potentials which optimally takes into account short-, medium-, and long-range parameters in a nuclei-specific manner to capture potential chemical shift perturbations caused by distant nuclei. shAIC outperforms the state-of-the-art methods that use analytical formulations. Moreover, for structures derived by NMR or structures with novel folds, shAIC delivers better overall results; even when it is compared to sophisticated machine learning approaches. shAIC provides for a computationally lightweight implementation that is unimpeded by molecular size, making it an ideal for use as a force field. PMID:22293396

  5. Chemical shift of Mn and Cr K-edges in X-ray absorption ...

    Indian Academy of Sciences (India)

    increases, since the metal atom transforms to a positive ion while participating in the formation of a chemical bond and this energy shift ( E) increases with an increase in the oxi- dation state or positive charge on the metal ions. Thus, as the valency ... the bond, electronegativity of the anion etc or in other words, the chemical ...

  6. 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.

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

    DEFF Research Database (Denmark)

    Bratholm, Lars Andersen

    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...... mechanics / molecular mechanics (QM/MM) computations of chemical shieldings. Several improvements to the predictor is ongoing, where among other things, kernel based machine learning techniques have successfully been used to improve the quantum mechanical level of theory used in the predictions....

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

    International Nuclear Information System (INIS)

    Labudde, D.; Leitner, D.; Krueger, 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 α-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 α-helix, β-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

  9. 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.

  10. Prediction of Xaa-Pro peptide bond conformation from sequence and chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.go [National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Laboratory of Chemical Physics (United States)

    2010-03-15

    We present a program, named Promega, to predict the Xaa-Pro peptide bond conformation on the basis of backbone chemical shifts and the amino acid sequence. Using a chemical shift database of proteins of known structure together with the PDB-extracted amino acid preference of cis Xaa-Pro peptide bonds, a cis/trans probability score is calculated from the backbone and {sup 13}C{sup {beta}} chemical shifts of the proline and its neighboring residues. For an arbitrary number of input chemical shifts, which may include Pro-{sup 13}C{sup {gamma}}, Promega calculates the statistical probability that a Xaa-Pro peptide bond is cis. Besides its potential as a validation tool, Promega is particularly useful for studies of larger proteins where Pro-{sup 13}C{sup {gamma}} assignments can be challenging, and for on-going efforts to determine protein structures exclusively on the basis of backbone and {sup 13}C{sup {beta}} chemical shifts.

  11. Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts.

    Science.gov (United States)

    Boomsma, Wouter; Tian, Pengfei; Frellsen, Jes; Ferkinghoff-Borg, Jesper; Hamelryck, Thomas; Lindorff-Larsen, Kresten; Vendruscolo, Michele

    2014-09-23

    Methods of protein structure determination based on NMR chemical shifts are becoming increasingly common. The most widely used approaches adopt the molecular fragment replacement strategy, in which structural fragments are repeatedly reassembled into different complete conformations in molecular simulations. Although these approaches are effective in generating individual structures consistent with the chemical shift data, they do not enable the sampling of the conformational space of proteins with correct statistical weights. Here, we present a method of molecular fragment replacement that makes it possible to perform equilibrium simulations of proteins, and hence to determine their free energy landscapes. This strategy is based on the encoding of the chemical shift information in a probabilistic model in Markov chain Monte Carlo simulations. First, we demonstrate that with this approach it is possible to fold proteins to their native states starting from extended structures. Second, we show that the method satisfies the detailed balance condition and hence it can be used to carry out an equilibrium sampling from the Boltzmann distribution corresponding to the force field used in the simulations. Third, by comparing the results of simulations carried out with and without chemical shift restraints we describe quantitatively the effects that these restraints have on the free energy landscapes of proteins. Taken together, these results demonstrate that the molecular fragment replacement strategy can be used in combination with chemical shift information to characterize not only the native structures of proteins but also their conformational fluctuations.

  12. Chemical shift of Mn and Cr K-edges in X-ray absorption ...

    Indian Academy of Sciences (India)

    ... 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 ...

  13. 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

    ” 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......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...... indicating transmission via the hydrogen bond. In addition, unusual long range effects are seen. Structures, 1H and 13C NMR chemical shifts and changes in nuclear shieldings upon deuteriation are calculated using density functional theory methods...

  14. Theoretical Study of the NMR Chemical Shift of Xe in Supercritical Condition

    DEFF Research Database (Denmark)

    Lacerda Junior, Evanildo Gomes; Sauer, Stephan P. A.; Mikkelsen, Kurt Valentin

    2018-01-01

    In this work we investigate the level of theory necessary for reproducing the non-linear variation of the 129Xe nuclear magnetic resonance (NMR) chemical shift with the density of Xe in supercritical conditions. In detail we study how the 129Xe chemical shift depends under these conditions...... on electron correlation, relativistic and many-body effects. The latter are included using a sequential-QM/MM methodology, in which a classical MD simulation is performed first and the chemical shift is then obtained as an average of quantum calculations of 250 MD snapshots conformations carried out for Xen...... clusters (n =2-8 depending on the density). The analysis of the relativistic effects is made at the level of 4-component Hartree-Fock calculations (4c-HF) and electron correlation effects are considered using second order Møller-Plesset perturbation theory (MP2). To simplify the calculations...

  15. 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 differences are due to different conformational behavior of the OH and OCH3 groups; while the ortho-disubstituted OH group remains planar in polyphenols due to hydrogen bonding and conjugative stabilization, the steric congestion in ortho-disubstituted anisoles outweighs the conjugative effects and forces...... correlation between computed and observed 1H NMR chemical shifts, including agreement between computed and observed chemical shift changes caused by O-methylation. The observed regularities can aid structure elucidation of partly O-methylated polyphenols, including many natural products and drugs...

  16. 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 me......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...

  17. Determination of deuterium fraction in heavy water by proton chemical shifts

    International Nuclear Information System (INIS)

    Kellomaeki, A.; Jutila, M.

    1979-01-01

    One nuclear magnetic resonance method used to determine the deuterium fraction of heavy water samples is based on the chemical shifts of dissolved fluoride ions depending on the deuterium content of the sample. This method presented indicated that the proton chemical shifts of the hydrogen form sulfonated polystyrene ion exchangers suspended in H 2 O--D 2 O mixtures are dependent on the deuterium content of the solvent. The strong polystyrene sulfuric acid ion exchangers are more practical: the concentration of the interior electrolytic solution is automatically regulated by the fairly constant swelling of the resin and the peak of the exterior water provides an internal standard in every sample. 2 figures

  18. Sequential nearest-neighbor effects on computed {sup 13}C{sup {alpha}} chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Vila, Jorge A. [Cornell University, Baker Laboratory of Chemistry and Chemical Biology (United States); Serrano, Pedro; Wuethrich, Kurt [The Scripps Research Institute, Department of Molecular Biology (United States); Scheraga, Harold A., E-mail: has5@cornell.ed [Cornell University, Baker Laboratory of Chemistry and Chemical Biology (United States)

    2010-09-15

    To evaluate sequential nearest-neighbor effects on quantum-chemical calculations of {sup 13}C{sup {alpha}} chemical shifts, we selected the structure of the nucleic acid binding (NAB) protein from the SARS coronavirus determined by NMR in solution (PDB id 2K87). NAB is a 116-residue {alpha}/{beta} protein, which contains 9 prolines and has 50% of its residues located in loops and turns. Overall, the results presented here show that sizeable nearest-neighbor effects are seen only for residues preceding proline, where Pro introduces an overestimation, on average, of 1.73 ppm in the computed {sup 13}C{sup {alpha}} chemical shifts. A new ensemble of 20 conformers representing the NMR structure of the NAB, which was calculated with an input containing backbone torsion angle constraints derived from the theoretical {sup 13}C{sup {alpha}} chemical shifts as supplementary data to the NOE distance constraints, exhibits very similar topology and comparable agreement with the NOE constraints as the published NMR structure. However, the two structures differ in the patterns of differences between observed and computed {sup 13}C{sup {alpha}} chemical shifts, {Delta}{sub ca,i}, for the individual residues along the sequence. This indicates that the {Delta}{sub ca,i} -values for the NAB protein are primarily a consequence of the limited sampling by the bundles of 20 conformers used, as in common practice, to represent the two NMR structures, rather than of local flaws in the structures.

  19. The spiral

    DEFF Research Database (Denmark)

    Bibace, Roger; Kharlamov, Nikita

    2013-01-01

    ’s work with Bernard Kaplan on symbol formation is a primer on this idea. This paper examines the idea of spirality and develops the notion of dynamic coexistence that can clarify the issue of directionality of development; that is, what is the general trajectory or ground plan that development assumes....... Directionality is discussed in terms of the organism-in-environment unfolding over time as the unit of developmental analysis. Thinking on this issue has proceeded from the nature–nurture debates, to recognition of the interaction of external and internal processes, to transactions between the organism...

  20. Proton Magnetic Resonance and Human Thyroid Neoplasia III. Ex VivoChemical-Shift Microimaging

    Science.gov (United States)

    Rutter, Allison; Künnecke, Basil; Dowd, Susan; Russell, Peter; Delbridge, Leigh; Mountford, Carolyn E.

    1996-03-01

    Magnetic-resonance chemical-shift microimaging, with a spatial resolution of 40 × 40 μm, is a modality which can detect alterations to cellular chemistry and hence markers of pathological processes in human tissueex vivo.This technique was used as a chemical microscope to assess follicular thyroid neoplasms, lesions which are unsatisfactorily investigated using standard histopathological techiques or water-based magnetic-resonance imaging. The chemical-shift images at the methyl frequency (0.9 ppm) identify chemical heterogeneity in follicular tumors which are histologically homogeneous. The observed changes to cellular chemistry, detectable in foci of approximately 100 cells or less, support the existence of a preinvasive state hitherto unidentified by current pathological techniques.

  1. 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...

  2. Investigation of DOTA-Metal Chelation Effects on the Chemical Shift of 129 Xe

    Energy Technology Data Exchange (ETDEWEB)

    Jeong, K; Slack, CC; Vassiliou, CC; Dao, P; Gomes, MD; Kennedy, DJ; Truxal, AE; Sperling, LJ; Francis, MB; Wemmer, DE; Pines, A

    2015-09-17

    Recent work has shown that xenon chemical shifts in cryptophane-cage sensors are affected when tethered chelators bind to metals. Here in this paper, we explore the xenon shifts in response to a wide range of metal ions binding to diastereomeric forms of 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) linked to cryptophane-A. The shifts induced by the binding of Ca2+, Cu2+, Ce3+, Zn2+, Cd2+, Ni2+, Co2+, Cr2+, Fe3+, and Hg2+ are distinct. In addition, the different responses of the diastereomers for the same metal ion indicate that shifts are affected by partial folding with a correlation between the expected coordination number of the metal in the DOTA complex and the chemical shift of 129Xe. Lastly, these sensors may be used to detect and quantify many important metal ions, and a better understanding of the basis for the induced shifts could enhance future designs.

  3. Identification of helix capping and β-turn motifs from NMR chemical shifts

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2012-01-01

    We present an empirical method for identification of distinct structural motifs in proteins on the basis of experimentally determined backbone and 13 C β chemical shifts. Elements identified include the N-terminal and C-terminal helix capping motifs and five types of β-turns: I, II, I′, II′ and VIII. Using a database of proteins of known structure, the NMR chemical shifts, together with the PDB-extracted amino acid preference of the helix capping and β-turn motifs are used as input data for training an artificial neural network algorithm, which outputs the statistical probability of finding each motif at any given position in the protein. The trained neural networks, contained in the MICS (motif identification from chemical shifts) program, also provide a confidence level for each of their predictions, and values ranging from ca 0.7–0.9 for the Matthews correlation coefficient of its predictions far exceed those attainable by sequence analysis. MICS is anticipated to be useful both in the conventional NMR structure determination process and for enhancing on-going efforts to determine protein structures solely on the basis of chemical shift information, where it can aid in identifying protein database fragments suitable for use in building such structures.

  4. Enhanced measurement of residual chemical shift anisotropy for small molecule structure elucidation.

    Science.gov (United States)

    Liu, Yizhou; Cohen, Ryan D; Gustafson, Kirk R; Martin, Gary E; Williamson, R Thomas

    2018-03-05

    A method is introduced to measure residual chemical shift anisotropies conveniently and accurately in the mesophase of poly-γ-(benzyl-l-glutamate). The alignment amplitude is substantially enhanced over common methods which greatly benefits measurements particularly on sp 3 carbons. The approach offers significant improvements in data accuracy and utility for small molecule structure determination.

  5. Chemical shift of Mn and Cr K-edges in X-ray absorption ...

    Indian Academy of Sciences (India)

    The above chemical effect has been quantitatively described by determining the effective charges on Mn and Cr cations in the above compounds. Keywords. Mn K edge; Cr K edge; EXAFS; synchrotron radiation; energy shift; oxidation state; effective charge. 1. Introduction. It is well known that the X-ray absorption edge of a ...

  6. 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...

  7. Identification of helix capping and {beta}-turn motifs from NMR chemical shifts

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2012-03-15

    We present an empirical method for identification of distinct structural motifs in proteins on the basis of experimentally determined backbone and {sup 13}C{sup {beta}} chemical shifts. Elements identified include the N-terminal and C-terminal helix capping motifs and five types of {beta}-turns: I, II, I Prime , II Prime and VIII. Using a database of proteins of known structure, the NMR chemical shifts, together with the PDB-extracted amino acid preference of the helix capping and {beta}-turn motifs are used as input data for training an artificial neural network algorithm, which outputs the statistical probability of finding each motif at any given position in the protein. The trained neural networks, contained in the MICS (motif identification from chemical shifts) program, also provide a confidence level for each of their predictions, and values ranging from ca 0.7-0.9 for the Matthews correlation coefficient of its predictions far exceed those attainable by sequence analysis. MICS is anticipated to be useful both in the conventional NMR structure determination process and for enhancing on-going efforts to determine protein structures solely on the basis of chemical shift information, where it can aid in identifying protein database fragments suitable for use in building such structures.

  8. 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” ...

  9. 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…

  10. 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...

  11. Rapid chemical shift encoding with single-acquisition single-slab 3D GRASE.

    Science.gov (United States)

    Kim, Hahnsung; Kim, Dong-Hyun; Sohn, Chul-Ho; Park, Jaeseok

    2017-11-01

    To investigate the feasibility of chemical shift encoded, single-slab 3D GRASE for rapid fat-water separation within a single acquisition. The proposed method incorporates signal-to-noise-ratio-optimal chemical shift encoding into single-slab 3D GRASE with variable flip angles. Chemical shift induced phase information was encoded in succession to different positions in k-space by inserting phase encoding blips between adjacent lobes of the oscillating readout gradients. To enhance imaging efficiency, signal prescription-based variable flip angles were used in the long refocusing pulse train. After echo-independent phase correction, missing signals in k-echo space were interpolated using convolution kernels that span over all echoes. Fat-water separation in a single acquisition was performed using both multi-echo fast spin echo and GRASE as compared to conventional multiacquisition fast spin echo with echo shifts. The proposed single-slab 3D GRASE shows superior performance in accurately delineating cartilage structures compared to its counterpart, multi-echo 3D fast spin echo. Compared with multiacquisition fast spin echo with three echo shifts (63 min), the proposed method substantially speeds up imaging time (7 min), and achieves 0.6 mm isotropic resolution in knee imaging with reduced artifacts and noise. We successfully demonstrated the feasibility of rapid chemical shift encoding and separation using the proposed, single-acquisition single-slab 3D GRASE for high resolution isotropic imaging within clinically acceptable time. Magn Reson Med 78:1852-1861, 2017. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

  12. Modeling NMR chemical shift: A survey of density functional theory approaches for calculating tensor properties.

    Science.gov (United States)

    Sefzik, Travis H; Turco, Domenic; Iuliucci, Robbie J; Facelli, Julio C

    2005-02-17

    The NMR chemical shift, a six-parameter tensor property, is highly sensitive to the position of the atoms in a molecule. To extract structural parameters from chemical shifts, one must rely on theoretical models. Therefore, a high quality group of shift tensors that serve as benchmarks to test the validity of these models is warranted and necessary to highlight existing computational limitations. Here, a set of 102 13C chemical-shift tensors measured in single crystals, from a series of aromatic and saccharide molecules for which neutron diffraction data are available, is used to survey models based on the density functional (DFT) and Hartree-Fock (HF) theories. The quality of the models is assessed by their least-squares linear regression parameters. It is observed that in general DFT outperforms restricted HF theory. For instance, Becke's three-parameter exchange method and mpw1pw91 generally provide the best predicted shieldings for this group of tensors. However, this performance is not universal, as none of the DFT functionals can predict the saccharide tensors better than HF theory. Both the orientations of the principal axis system and the magnitude of the shielding were compared using the chemical-shift distance to evaluate the quality of the calculated individual tensor components in units of ppm. Systematic shortcomings in the prediction of the principal components were observed, but the theory predicts the corresponding isotropic value more accurately. This is because these systematic errors cancel, thereby indicating that the theoretical assessment of shielding predictions based on the isotropic shift should be avoided.

  13. Rapid calculation of protein chemical shifts using bond polarization theory and its application to protein structure refinement.

    Science.gov (United States)

    Jakovkin, Igor; Klipfel, Marco; Muhle-Goll, Claudia; Ulrich, Anne S; Luy, Burkhard; Sternberg, Ulrich

    2012-09-21

    Although difficult to analyze, NMR chemical shifts provide detailed information on protein structure. We have adapted the semi-empirical bond polarization theory (BPT) to protein chemical shift calculation and chemical shift driven protein structure refinement. A new parameterization for BPT amide nitrogen chemical shift calculation has been derived from MP2 ab initio calculations and successfully evaluated using crystalline tripeptides. We computed the chemical shifts of the small globular protein ubiquitin, demonstrating that BPT calculations can match the results obtained at the DFT level of theory at very low computational cost. In addition to the calculation of chemical shift tensors, BPT allows the calculation of chemical shift gradients and consequently chemical shift driven geometry optimizations. We applied chemical shift driven protein structure refinement to the conformational analysis of a set of Trypanosoma brucei (the causative agent of African sleeping sickness) tryparedoxin peroxidase Px III structures. We found that the interaction of Px III with its reaction partner Tpx seems to be governed by conformational selection rather than by induced fit.

  14. 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).

  15. Evaluation of the application of chemical shift for the detection of lipid in brain lesion

    International Nuclear Information System (INIS)

    Lim, C.J.; Ng, K.H.; Ramli, N.; Azman, R.R.

    2011-01-01

    Non-invasive detection of the presence of lipids is particularly important in staging of intracranial tumours. Presence of lipid peak in aggressive intracranial tumours has been reported widely using MR spectroscopy. However this method has limitation due to long imaging time and artefacts formed by adjacent bones. Chemical shift MR imaging (with has shorter imaging time) is an alternative method that had been used to detect presence of lipid in vivo by means of signal intensity loss. The purpose of this study was to evaluate gradient echo in- and opposed-phase chemical shift pulse sequences for detection of lipid elements in brain lesion. Ten cylindered phantoms measuring 3 x 3 cm were filled with various mixtures of lipid and water: 0-90% lipid, in 10% step by weight. The gradient echo in- and opposed-phase chemical shift sequences were performed using a 1.5 T MRI (Magnetom Vision, Siemens) with a head coil. In addition, we performed MRI and chemical shift studies on 32 patients with brain lesion. We then analysed the association between out of phase intensity value and classification of the lesions. For phantom containing 50% lipid, maximum signal loss on opposed-phase images was observed. There were significant differences between in- and opposed-phase lipid-water phantom images (P = 0.0054). Most of the benign lesions fall into the positive out of phase intensity value, and malignant lesions fall into negative out of phase intensity value. We conclude that chemical shift artefact can be applied in detecting and characterising lipid elements in brain lesion.

  16. Spiral tectonics

    Science.gov (United States)

    Hassan Asadiyan, Mohammad

    2014-05-01

    Spiral Tectonics (ST) is a new window to global tectonics introduced as alternative model for Plate Tectonics (PT). ST based upon Dahw(rolling) and Tahw(spreading) dynamics. Analogues to electric and magnetic components in the electromagnetic theory we could consider Dahw and Tahw as components of geodynamics, when one component increases the other decreases and vice versa. They are changed to each other during geological history. D-component represents continental crust and T-component represents oceanic crust. D and T are two arm of spiral-cell. T-arm 180 degree lags behind D-arm so named Retard-arm with respect to D or Forward-arm. It seems primary cell injected several billions years ago from Earth's center therefore the Earth's core was built up first then mantel and finally the crust was build up. Crust building initiate from Arabia (Mecca). As the universe extended gravitation wave swirled the earth fractaly along cycloid path from big to small scale. In global scale (order-0) ST collect continents in one side and abandoned Pacific Ocean in the other side. Recent researches also show two mantels upwelling in opposite side of the Earth: one under Africa (tectonic pose) and the other under Pacific Ocean (tectonic tail). In higher order (order-1) ST build up Africa in one side and S.America in the other side therefore left Atlantic Ocean meandered in between. In order-n e.g. Khoor Musa and Bandar-Deylam bay are seen meandered easterly in the Iranian part but Khoor Abdullah and Kuwait bay meandered westerly in the Arabian part, they are distributed symmetrically with respect to axis of Persian Gulf(PG), these two are fractal components of easterly Caspian-wing and westerly Black Sea-wing which split up from Anatoly. Caspian Sea and Black Sea make two legs of Y-like structure, this shape completely fitted with GPS-velocity map which start from PG and split up in the Catastrophic Point(Anatoly). We could consider PG as remnants of Ancient Ocean which spent up

  17. Isotope effects on chemical shifts in tautomeric systems with double proton transfer. Citronin

    International Nuclear Information System (INIS)

    Hansen, P.E.; Langgard, M.; Bolvig, S.

    1998-01-01

    Primary and secondary deuterium isotope effects on 1 H and 13 C chemical shifts are measured in citrinin, a tautomeric compound with an unusual doubly intramolecularly hydrogen bonded structure. The isotope effects are to a large extent dominated by equilibrium contributions and deuteration leads to more of the deuterated enol forms rather than the deuterated acid form. 1 H 13 C and 17 O nuclear shieldings are calculated using density functional ab initio methods. A very good correlation between calculated nuclear shieldings and experimental 1 H and 13 C chemical shifts is obtained. The tautomeric equilibrium can be analyzed based on the isotope effects on B-6 and C-8 carbons and shows an increase in the o-quinone form on lowering the temperature. Furthermore, upon deuteration the largest equilibrium shift is found for deuteration at OH-8 and the shift in the tautomeric equilibrium upon deuteration at OH-8 and the shift in the tautomeric equilibrium upon deuteration is increasing at lower temperature. (author)

  18. 13C NMR Chemical Shifts of the Triclinic and Monoclinic Crystal forms of Valinomycin

    International Nuclear Information System (INIS)

    Kameda, Tsunenori; McGeorge, Gary; Orendt, Anita M.; Grant, David M.

    2004-01-01

    Two different crystalline polymorphs of valinomycin, the triclinic and monoclinic forms, have been studied by high resolution, solid state 13 C CP-MAS NMR spectroscopy. Although the two polymorphs of the crystal are remarkably similar, there are distinct differences in the isotropic chemical shifts between the two spectra. For the triclinic form, the carbon chemical shift tensor components for the alpha carbons adjacent to oxygen in the lactic acid and hydroxyisovaleric acid residues and the ester carbonyls of the valine residue were obtained using the FIREMAT experiment. From the measured components, it was found that the behavior of the isotropic chemical shift, δ iso , for valine residue ester carbonyl carbons is predominately influenced by the intermediate component, δ 22 . Additionally it was found that the smallest shift component, δ 33 , for the L-lactic acid (L-Lac) and D-α-hydroxyisovaleric acid (D-Hyi) C α -O carbon was significantly displaced depending upon the nature of individual amino acid residues, and it is the δ 33 component that governs the behavior of δ iso in these alpha carbons

  19. 13C solid-state NMR chemical shift anisotropy analysis of the anomeric carbon in carbohydrates.

    Science.gov (United States)

    Chen, Ying-Ying; Luo, Shun-Yuan; Hung, Shang-Cheng; Chan, Sunney I; Tzou, Der-Lii M

    2005-03-21

    (13)C NMR solid-state structural analysis of the anomeric center in carbohydrates was performed on six monosaccharides: glucose (Glc), mannose (Man), galactose (Gal), galactosamine hydrochloride (GalN), glucosamine hydrochloride (GlcN), and N-acetyl-glucosamine (GlcNAc). In the 1D (13)C cross-polarization/magic-angle spinning (CP/MAS) spectrum, the anomeric center C-1 of these carbohydrates revealed two well resolved resonances shifted by 3-5ppm, which were readily assigned to the anomeric alpha and beta forms. From this experiment, we also extracted the (13)C chemical shift anisotropy (CSA) tensor elements of the two forms from their spinning sideband intensities, respectively. It was found out that the chemical shift tensor for the alpha anomer was more axially symmetrical than that of the beta form. A strong linear correlation was obtained when the ratio of the axial asymmetry of the (13)C chemical shift tensors of the two anomeric forms was plotted in a semilogarithmic plot against the relative population of the two anomers. Finally, we applied REDOR spectroscopy to discern whether or not there were any differences in the sugar ring conformation between the anomers. Identical two-bond distances of 2.57A (2.48A) were deduced for both the alpha and beta forms in GlcNAc (GlcN), suggesting that the two anomers have essentially identical sugar ring scaffolds in these sugars. In light of these REDOR distance measurements and the strong correlation observed between the ratio of the axial asymmetry parameters of the (13)C chemical shift tensors and the relative population between the two anomeric forms, we concluded that the anomeric effect arises principally from interaction of the electron charge clouds between the C-1-O-5 and the C-1-O-1 bonds in these monosaccharides.

  20. Accuracy and precision of protein–ligand interaction kinetics determined from chemical shift titrations

    International Nuclear Information System (INIS)

    Markin, Craig J.; Spyracopoulos, Leo

    2012-01-01

    NMR-monitored chemical shift titrations for the study of weak protein–ligand interactions represent a rich source of information regarding thermodynamic parameters such as dissociation constants (K D ) in the micro- to millimolar range, populations for the free and ligand-bound states, and the kinetics of interconversion between states, which are typically within the fast exchange regime on the NMR timescale. We recently developed two chemical shift titration methods wherein co-variation of the total protein and ligand concentrations gives increased precision for the K D value of a 1:1 protein–ligand interaction (Markin and Spyracopoulos in J Biomol NMR 53: 125–138, 2012). In this study, we demonstrate that classical line shape analysis applied to a single set of 1 H– 15 N 2D HSQC NMR spectra acquired using precise protein–ligand chemical shift titration methods we developed, produces accurate and precise kinetic parameters such as the off-rate (k off ). For experimentally determined kinetics in the fast exchange regime on the NMR timescale, k off ∼ 3,000 s −1 in this work, the accuracy of classical line shape analysis was determined to be better than 5 % by conducting quantum mechanical NMR simulations of the chemical shift titration methods with the magnetic resonance toolkit GAMMA. Using Monte Carlo simulations, the experimental precision for k off from line shape analysis of NMR spectra was determined to be 13 %, in agreement with the theoretical precision of 12 % from line shape analysis of the GAMMA simulations in the presence of noise and protein concentration errors. In addition, GAMMA simulations were employed to demonstrate that line shape analysis has the potential to provide reasonably accurate and precise k off values over a wide range, from 100 to 15,000 s −1 . The validity of line shape analysis for k off values approaching intermediate exchange (∼100 s −1 ), may be facilitated by more accurate K D measurements from NMR

  1. Uniform fat suppression in hands and feet through the use of two-point Dixon chemical shift MR imaging

    NARCIS (Netherlands)

    Maas, M.; Dijkstra, P. F.; Akkerman, E. M.

    1999-01-01

    To assess the potential of two-point Dixon chemical shift magnetic resonance imaging to achieve uniform fat suppression in the distal parts of the extremities. Two-point Dixon chemical shift imaging was performed in 31 consecutive patients clinically suspected to have bone marrow disease. In some

  2. Modelling the acid/base 1H NMR chemical shift limits of metabolites in human urine.

    Science.gov (United States)

    Tredwell, Gregory D; Bundy, Jacob G; De Iorio, Maria; Ebbels, Timothy M D

    2016-01-01

    Despite the use of buffering agents the 1 H NMR spectra of biofluid samples in metabolic profiling investigations typically suffer from extensive peak frequency shifting between spectra. These chemical shift changes are mainly due to differences in pH and divalent metal ion concentrations between the samples. This frequency shifting results in a correspondence problem: it can be hard to register the same peak as belonging to the same molecule across multiple samples. The problem is especially acute for urine, which can have a wide range of ionic concentrations between different samples. To investigate the acid, base and metal ion dependent 1 H NMR chemical shift variations and limits of the main metabolites in a complex biological mixture. Urine samples from five different individuals were collected and pooled, and pre-treated with Chelex-100 ion exchange resin. Urine samples were either treated with either HCl or NaOH, or were supplemented with various concentrations of CaCl 2 , MgCl 2 , NaCl or KCl, and their 1 H NMR spectra were acquired. Nonlinear fitting was used to derive acid dissociation constants and acid and base chemical shift limits for peaks from 33 identified metabolites. Peak pH titration curves for a further 65 unidentified peaks were also obtained for future reference. Furthermore, the peak variations induced by the main metal ions present in urine, Na + , K + , Ca 2+ and Mg 2+ , were also measured. These data will be a valuable resource for 1 H NMR metabolite profiling experiments and for the development of automated metabolite alignment and identification algorithms for 1 H NMR spectra.

  3. Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

    Energy Technology Data Exchange (ETDEWEB)

    Shen Yang; Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2013-07-15

    A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, {>=}90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed ({phi}, {psi}) torsion angles of ca 12 Masculine-Ordinal-Indicator . TALOS-N also reports sidechain {chi}{sup 1} rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts.

  4. Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2013-01-01

    A new program, TALOS-N, is introduced for predicting protein backbone torsion angles from NMR chemical shifts. The program relies far more extensively on the use of trained artificial neural networks than its predecessor, TALOS+. Validation on an independent set of proteins indicates that backbone torsion angles can be predicted for a larger, ≥90 % fraction of the residues, with an error rate smaller than ca 3.5 %, using an acceptance criterion that is nearly two-fold tighter than that used previously, and a root mean square difference between predicted and crystallographically observed (φ, ψ) torsion angles of ca 12º. TALOS-N also reports sidechain χ 1 rotameric states for about 50 % of the residues, and a consistency with reference structures of 89 %. The program includes a neural network trained to identify secondary structure from residue sequence and chemical shifts

  5. Substituent Chemical Shifts of (E)-1-Aryl-3-thienylpropen-1-ones

    Energy Technology Data Exchange (ETDEWEB)

    Lee, In-Sook Han; Jeon, Hyun Ju; Yu, Ji Sook; Lee, Chang Kiu [Kangwon National University, Chuncheon (Korea, Republic of)

    2010-06-15

    Substituent chemical shifts were examined for the 2- and 3-thiophene derivatives of chalcone and compared to the thiophene series of derivatives with the phenyl series. The chemical shift values for the α-carbons of the enones showed and inverse correlation with the Hammett σ values, but the correlation coefficients were moderate (r = 0.836 - 0.878). On the other hand, the β-carbons showed a normal correlation with excellent correlation coefficients (r = 0.994). The absolute magnitude of the ρ values for the α-carbon are about half of those of the β-carbon. The observation may be the result of a through-space transition of the electronic effect of the substituents in addition to the through bond transition.

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

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States); Yu, Wookyung [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Kim, Suhkmann [Pusan National University, Department of Chemistry and Chemistry Institute for Functional Materials (Korea, Republic of); Chang, Iksoo [Center for Proteome Biophysics, Pusan National University, Department of Physics (Korea, Republic of); Lee, Weontae, E-mail: wlee@spin.yonsei.ac.kr [Yonsei University, Structural Biochemistry and Molecular Biophysics Laboratory, Department of Biochemistry (Korea, Republic of); Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison, and Biochemistry Department (United States)

    2012-10-15

    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.eduhttp://pacsy.nmrfam.wisc.edu.

  7. 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.

  8. Assignment of protein backbone resonances using connectivity, torsion angles and 13Cα chemical shifts

    International Nuclear Information System (INIS)

    Morris, Laura C.; Valafar, Homayoun; Prestegard, James H.

    2004-01-01

    A program is presented which will return the most probable sequence location for a short connected set of residues in a protein given just 13 C α chemical shifts (δ( 13 C α )) and data restricting the φ and ψ backbone angles. Data taken from both the BioMagResBank and the Protein Data Bank were used to create a probability density function (PDF) using a multivariate normal distribution in δ( 13 C α ), φ, and ψ space for each amino acid residue. Extracting and combining probabilities for particular amino acid residues in a short proposed sequence yields a score indicative of the correctness of the proposed assignment. The program is illustrated using several proteins for which structure and 13 C α chemical shift data are available

  9. 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

    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......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...... 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...

  10. 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

    2012-01-01

    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. PMID:22903636

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

    International Nuclear Information System (INIS)

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

    2012-01-01

    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.eduhttp://pacsy.nmrfam.wisc.edu.

  12. From Raw Data to Protein Backbone Chemical Shifts Using NMRFx Processing and NMRViewJ Analysis.

    Science.gov (United States)

    Johnson, Bruce A

    2018-01-01

    Assignment of the chemical shifts of the backbone atoms (HN, N, CA, CB, and C) of proteins is often a prerequisite to using NMR information in the study of proteins. These chemical shifts and their perturbations are the basis for the analysis of protein dynamics, ligand binding, and backbone conformation. They are generally assigned prior to full side-chain assignments and the determination of the complete three-dimensional molecular structure. This chapter describes the use of two software packages, NMRFx Processor and NMRViewJ, in going from raw NMR data to backbone assignments. The step-by-step procedure describes processing of the data and the use of manual and automated features of the RunAbout tool in NMRViewJ to perform the assignments.

  13. 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

  14. Chemical shift assignments of polyketide cyclase_like protein CGL2373 from Corynebacterium glutamicum.

    Science.gov (United States)

    Liang, Chunjie; Hu, Rui; Ramelot, Theresa A; Kennedy, Michael A; Li, Xuegang; Yang, Yunhuang; Zhu, Jiang; Liu, Maili

    2017-10-01

    Protein CGL2373 from Corynebacterium glutamicum, which is 155 amino acids long and 17.7 kDa, is a member of the polyketide_cyc2 family. As a potential polyketide cyclase, it may play an important role in the biosynthesis of aromatic polyketides that are the source of many bioactive molecules. Here we report the complete 1 H, 13 C and 15 N chemical shift assignments of CGL2373, which lays a foundation for further structural and functional research.

  15. Analysis of seven-membered lactones by computational NMR methods: proton NMR chemical shift data are more discriminating than carbon.

    Science.gov (United States)

    Marell, Daniel J; Emond, Susanna J; Kulshrestha, Aman; Hoye, Thomas R

    2014-01-17

    We report an NMR chemical shift study of conformationally challenging seven-membered lactones (1-11); computed and experimental data sets are compared. The computations involved full conformational analysis of each lactone, Boltzmann-weighted averaging of the chemical shifts across all conformers, and linear correction of the computed chemical shifts. DFT geometry optimizations [M06-2X/6-31+G(d,p)] and GIAO NMR chemical shift calculations [B3LYP/6-311+G(2d,p)] provided the computed chemical shifts. The corrected mean absolute error (CMAE), the average of the differences between the computed and experimental chemical shifts for each of the 11 lactones, is encouragingly small (0.02-0.08 ppm for (1)H or 0.8-2.2 ppm for (13)C). Three pairs of cis versus trans diastereomeric lactones were used to assess the ability of the method to distinguish between stereoisomers. The experimental shifts were compared with the computed shifts for each of the two possible isomers. We introduce the use of a "match ratio"--the ratio of the larger CMAE (worse fit) to the smaller CMAE (better fit). A greater match ratio value indicates better distinguishing ability. The match ratios are larger for proton data [2.4-4.0 (av = 3.2)] than for carbon [1.1-2.3 (av = 1.6)], indicating that the former provide a better basis for discriminating these diastereomers.

  16. Characterization of the conformational equilibrium between the two major substates of RNase A using NMR chemical shifts.

    Science.gov (United States)

    Camilloni, Carlo; Robustelli, Paul; De Simone, Alfonso; Cavalli, Andrea; Vendruscolo, Michele

    2012-03-07

    Following the recognition that NMR chemical shifts can be used for protein structure determination, rapid advances have recently been made in methods for extending this strategy for proteins and protein complexes of increasing size and complexity. A remaining major challenge is to develop approaches to exploit the information contained in the chemical shifts about conformational fluctuations in native states of proteins. In this work we show that it is possible to determine an ensemble of conformations representing the free energy surface of RNase A using chemical shifts as replica-averaged restraints in molecular dynamics simulations. Analysis of this surface indicates that chemical shifts can be used to characterize the conformational equilibrium between the two major substates of this protein. © 2012 American Chemical Society

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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

  18. 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

  19. 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...... anthraquinones containing methoxyl, hydroxyl, methylenedioxy and beta-methyl substituents. Because the chemical shifts of the other protons are hardly affected by substitutions in the other ring, the characteristic chemical shifts for a wide variety of substitution patterns could be derived....

  20. Low-carbon Scenarios Development for Modal Shift in the Chemical Industry

    Directory of Open Access Journals (Sweden)

    Ocicka Barbara

    2017-01-01

    Full Text Available Supply chain managers have to deal with the performance requirement to significantly reduce CO2 emissions in searching for excellence in green business processes management. The purpose of this article is to examine the perspectives on low-carbon scenarios development for modal shift in the chemical industry. The author outlines main research findings from the Interreg Central Europe ChemMultimodal project realised by 14 partners from 7 countries, among others by Department of Logistics at Warsaw School of Economics in Poland. The project idea is focused on analysing the potential and growth opportunities for multimodal transport usage in chemical supply chain management. Firstly, the objectives, current status and methodology of the project are explained. Then, the results of the research carried out among chemical and logistics companies operating in Poland are discussed. Furthermore, there is recognised that transport modal shift decisions determine changes in supply chain configurations that might be supported by planning and management tools. Consequently, the elements of the ChemMultimodal toolbox are outlined and its potential significance for low-carbon scenarios development is highlighted. As a result, both theoretical and practical implications of the research findings are indicated.

  1. SPARTA+: a modest improvement in empirical NMR chemical shift prediction by means of an artificial neural network

    International Nuclear Information System (INIS)

    Shen Yang; Bax, Ad

    2010-01-01

    NMR chemical shifts provide important local structural information for proteins and are key in recently described protein structure generation protocols. We describe a new chemical shift prediction program, SPARTA+, which is based on artificial neural networking. The neural network is trained on a large carefully pruned database, containing 580 proteins for which high-resolution X-ray structures and nearly complete backbone and 13 C β chemical shifts are available. The neural network is trained to establish quantitative relations between chemical shifts and protein structures, including backbone and side-chain conformation, H-bonding, electric fields and ring-current effects. The trained neural network yields rapid chemical shift prediction for backbone and 13 C β atoms, with standard deviations of 2.45, 1.09, 0.94, 1.14, 0.25 and 0.49 ppm for δ 15 N, δ 13 C', δ 13 C α , δ 13 C β , δ 1 H α and δ 1 H N , respectively, between the SPARTA+ predicted and experimental shifts for a set of eleven validation proteins. These results represent a modest but consistent improvement (2-10%) over the best programs available to date, and appear to be approaching the limit at which empirical approaches can predict chemical shifts.

  2. Thymic hyperplasia and thymus gland tumors: differentiation with chemical shift MR imaging.

    Science.gov (United States)

    Inaoka, Tsutomu; Takahashi, Koji; Mineta, Masayuki; Yamada, Tomonori; Shuke, Noriyuki; Okizaki, Atsutaka; Nagasawa, Kenichi; Sugimori, Hiroyuki; Aburano, Tamio

    2007-06-01

    To prospectively evaluate chemical shift magnetic resonance (MR) imaging for differentiating thymic hyperplasia from tumors of the thymus gland. The institutional review board approved this study; informed consent was obtained and patient confidentiality was protected. The authors assessed 41 patients (17 male, 24 female; age range, 16-78 years) in whom thymic lesions were seen at chest computed tomography. Patients were assigned to a hyperplasia group (n=23) (18 patients with hyperplastic thymus associated with Graves disease and five with rebound thymic hyperplasia) and a tumor group (n=18) (seven patients with thymomas, four with invasive thymomas, five with thymic cancers, and two with malignant lymphomas). T2-weighted fast spin-echo and T1-weighted in-phase and opposed-phase MR images were obtained in all patients and visually assessed. A chemical shift ratio (CSR), determined by comparing the signal intensity of the thymus gland with that of the paraspinal muscle, was calculated for quantitative analysis. Mean CSRs for the patient groups and subgroups were analyzed by using Welch t and Newman-Keuls tests. Pthymus gland had homogeneous signal intensity in all 23 patients in the hyperplasia group and in 12 of the 18 patients in the tumor group. The mean CSR (+/- standard deviation) was 0.614 +/- 0.130 in the hyperplasia group and 1.026 +/- 0.039 in the tumor group. Mean CSRs in the patients with a hyperplastic thymus and Graves disease, rebound thymic hyperplasia, thymoma, invasive thymoma, thymic cancer, and malignant lymphoma were 0.594 +/- 0.120, 0.688 +/- 0.154, 1.033 +/- 0.043, 1.036 +/- 0.040, 1.020 +/- 0.044, and 0.997 +/- 0.010, respectively. The difference in CSR between the hyperplasia and tumor groups was significant (Pthymus gland signal intensity at chemical shift MR imaging; no tumor group patients had a decrease in thymus gland signal intensity. Chemical shift MR imaging can be used to differentiate thymic hyperplasia from thymic tumors. (c) RSNA

  3. Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method

    Science.gov (United States)

    Fukui, H.; Miura, K.; Hirai, A.

    A gauge-invariant INDO method based on the coupled Hartree-Fuck perturbation theory is presented and applied to the calculation of 1H and 13C chemical shifts of hydrocarbons including ring compounds. Invariance of the diamagnetic and paramagnetic shieldings with respect to displacement of the coordinate origin is discussed. Comparison between calculated and experimental results exhibits fairly good agreement, provided that the INDO parameters of Ellis et al. (J. Am. Chem. Soc.94, 4069 (1972)) are used with the inclusion of all multicenter one-electron integrals.

  4. Simulations of Xe-129 NMR chemical shift of atomic xenon dissolved in liquid benzene

    Czech Academy of Sciences Publication Activity Database

    Standara, Stanislav; Kulhánek, P.; Marek, R.; Horníček, Jan; Bouř, Petr; Straka, Michal

    2011-01-01

    Roč. 129, 3/5 (2011), s. 677-684 ISSN 1432-881X R&D Projects: GA ČR GA203/09/2037; GA ČR GAP208/11/0105 Grant - others:AV ČR(CZ) M200550902; European Reintegration Grant(XE) 230955; European Community(XE) 205872 Institutional research plan: CEZ:AV0Z40550506 Keywords : Xe-129 NMR chemical shift * dynamical averaging * density functional theory * Breit-Pauli perturbation theory * relativistic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.162, year: 2011

  5. 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.

  6. Equilibrium simulations of proteins using molecular fragment replacement and NMR chemical shifts

    DEFF Research Database (Denmark)

    Boomsma, Wouter; Tian, Pengfei; Frellsen, J.

    2014-01-01

    Significance Chemical shifts are the most fundamental parameters measured in nuclear magnetic resonance spectroscopy. Since these parameters are exquisitely sensitive to the local atomic environment, they can provide detailed information about the three-dimensional structures of proteins. It has...... recently been shown that using such information directly as input in molecular simulations based on the molecular fragment replacement strategy can help the process of protein structure determination. Here, we show how to implement this strategy to determine not only the structures of proteins but also...

  7. The Spiral of Euroscepticism

    DEFF Research Database (Denmark)

    Galpin, Charlotte; Trenz, Hans-Jörg

    2017-01-01

    Media scholars have increasingly examined the effects of a negativity bias that applies to political news. In the ‘spiral of cynicism’, journalist preferences for negative news correspond to public demands for sensational news. We argue that this spiral of cynicism in EU news results in a ‘spiral...

  8. Physical basis of the effect of hemoglobin on the 31P NMR chemical shifts of various phosphoryl compounds

    International Nuclear Information System (INIS)

    Kirk, K.; Kuchel, P.W.

    1988-01-01

    The marked difference between the intra- and extracellular 31 P NMR chemical shifts of various phosphoryl compounds when added to a red cell suspension may be largely understood in terms of the effects of hemoglobin on the 31 P NMR chemical shifts. The presence of [oxy- or (carbonmonoxy)-] hemoglobin inside the red cell causes the bulk magnetic susceptibility of the cell cytoplasm to be significantly less than that of the external solution. This difference is sufficient to account for the difference in the intra- and extracellular chemical shifts of the two phosphate esters trimethyl phosphate and triethyl phosphate. However, in the case of the compounds dimethyl methylphosphonate, diethyl methylphosphonate, and trimethylphosphine oxide as well as the hypophosphite, phenylphosphinate, and diphenylphosphinate ions, hemoglobin exerts an additional, much larger, effect, causing the 31 P NMR resonances to shift to lower frequency in a manner that cannot be accounted for in terms of magnetic susceptibility. Lysozyme is a protein structurally unrelated to hemoglobin and was shown to cause similar shifts to lower frequency of the resonances of these six compounds; this suggests that the mechanism may involve a property of proteins in general and not a specific property of hemoglobin. The effect of different solvents on the chemical shifts of the eight phosphoryl compounds provided an insight into the possible physical basis of the effect. It is proposed that, in addition to magnetic susceptibility effects, hemoglobin exerts its influence on phosphoryl chemical shifts by disrupting the hydrogen bonding of the phosphoryl group to solvent water

  9. Relativistic heavy atom effect on13C NMR chemical shifts initiated by adjacent multiple chalcogens.

    Science.gov (United States)

    Rusakov, Yu Yu; Rusakova, I L

    2018-02-07

    In this paper, we have investigated the cumulative peculiarity of the "heavy atom on light atom" effect on the 13 C NMR chemical shifts, initiated by the adjacent chalcogens. For this purpose, the most accurate hybrid computational scheme for the calculation of chemical shifts of carbon nuclei, directly bonded with several heavy chalcogens, is introduced and attested on the representative series of molecules. The best hybrid scheme combines the nonrelativistic coupled cluster-based approach with the different types of corrections, including vibrational, solvent, and relativistic. The dependences of the total relativistic corrections to carbon shielding constants in 2 series of model compounds, namely, X═ 13 C═Y (X, Y = O, S, Se, Te) and C(XH) m (YH) n (ZH) p (QH) s H 1-m H 1-n H 1-p H 1-s (X, Y, Z, Q = S, Se, Te and m, n, p, s = 0, 1), on the total atomic number of the adjacent chalcogens have been obtained. Copyright © 2018 John Wiley & Sons, Ltd.

  10. Chemical shift assignments of CHU_1110: an AHSA1-like protein from Cytophaga hutchinsonii.

    Science.gov (United States)

    Liang, Chunjie; He, Ting; Li, Tao; Yang, Yunhuang; Zhu, Jiang; Liu, Maili

    2018-04-01

    AHSA1 protein family is one of the four largest families in the Bet v1-like protein superfamily. The functions and structures of proteins in AHSA1 family are still largely unknown. CHU_1110 with 167 amino acids and a molecular weight of 19.2 kDa is a member of the AHSA1 family from Cytophaga hutchinsonii, a soil bacterium known for its ability to digest crystalline cellulose. Here we report the complete 1 H, 13 C and 15 N chemical shift assignments of CHU_1110. The secondary structural elements of CGL2373 are consistent with the canonical AHSA1 structure. However the sequence identity of CHU_1110 with other members of AHSA1 family with functional and structural reports, such as RHE_CH02687 from Rhizobium etli, Aha1 from Homo sapiens and Yndb from Bacillus subtilis, are very low, which may suggest a different function of CHU_1110. Our chemical shift assignments of CHU_1110 are essential for the following structural and functional research of CHU_1110.

  11. Chemical constituents of Ottonia corcovadensis Miq. from Amazon forest: 1H and 13C chemical shift assignments

    International Nuclear Information System (INIS)

    Facundo, Valdir A.; Morais, Selene M.; Braz Filho, Raimundo

    2004-01-01

    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 1 H and 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)

  12. Nonlinear dynamics of breathers in the spiral structures of magnets

    Energy Technology Data Exchange (ETDEWEB)

    Kiselev, V. V., E-mail: kiselev@imp.uran.ru; Raskovalov, A. A. [Russian Academy of Sciences, Mikheev Institute of Metal Physics, Ural Branch (Russian Federation)

    2016-06-15

    The structure and properties of pulsating solitons (breathers) in the spiral structures of magnets are analyzed within the sine-Gordon model. The breather core pulsations are shown to be accompanied by local shifts and oscillations of the spiral structure with the formation of “precursors” and “tails” in the moving soliton. The possibilities for the observation and excitation of breathers in the spiral structures of magnets and multiferroics are discussed.

  13. Windowless dipolar recoupling: the detection of weak dipolar couplings between spin 1/2 nuclei with large chemical shift anisotropies

    Science.gov (United States)

    Gregory, D. M.; Mitchell, D. J.; Stringer, J. A.; Kiihne, S.; Shiels, J. C.; Callahan, J.; Mehta, M. A.; Drobny, G. P.

    1995-12-01

    A new homonuclear dipolar recoupling technique is described which uses a sequence of phase-shifted, windowless irradiations applied synchronously with sample spinning. Experiments performed on a series of doubly labeled dicarboxylic acids, alanine-1,3- 13C 2, and 2'-deoxythymidine-4,6- 13C 2 demonstrate that this new windowless dipolar recoupling pulse sequence can accurately determine internuclear distances from polycrystalline solids in cases where the coupled spins have large chemical shift anisotropies and large differences in isotropic chemical shift.

  14. Chemical potential shift in organic field-effect transistors identified by soft X-ray operando nano-spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Nagamura, Naoka, E-mail: NAGAMURA.Naoka@nims.go.jp; Kitada, Yuta; Honma, Itaru [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980-8577 (Japan); Tsurumi, Junto; Matsui, Hiroyuki; Takeya, Jun [Department of Advanced Materials Science, Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561 (Japan); Horiba, Koji [Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization, 1-1 Oho, Tsukuba, Ibaraki 305-0801 (Japan); Oshima, Masaharu [Synchrotron Radiation Research Organization, The University of Tokyo, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan)

    2015-06-22

    A chemical potential shift in an organic field effect transistor (OFET) during operation has been revealed by soft X-ray operando nano-spectroscopy analysis performed using a three-dimensional nanoscale electron-spectroscopy chemical analysis system. OFETs were fabricated using ultrathin (3 ML or 12 nm) single-crystalline C10-DNBDT-NW films on SiO{sub 2} (200 nm)/Si substrates with a backgate electrode and top source/drain Au electrodes, and C 1s line profiles under biasing at the backgate and drain electrodes were measured. When applying −30 V to the backgate, there is C 1s core level shift of 0.1 eV; this shift can be attributed to a chemical potential shift corresponding to band bending by the field effect, resulting in p-type doping.

  15. Chemical potential shift in organic field-effect transistors identified by soft X-ray operando nano-spectroscopy

    Science.gov (United States)

    Nagamura, Naoka; Kitada, Yuta; Tsurumi, Junto; Matsui, Hiroyuki; Horiba, Koji; Honma, Itaru; Takeya, Jun; Oshima, Masaharu

    2015-06-01

    A chemical potential shift in an organic field effect transistor (OFET) during operation has been revealed by soft X-ray operando nano-spectroscopy analysis performed using a three-dimensional nanoscale electron-spectroscopy chemical analysis system. OFETs were fabricated using ultrathin (3 ML or 12 nm) single-crystalline C10-DNBDT-NW films on SiO2 (200 nm)/Si substrates with a backgate electrode and top source/drain Au electrodes, and C 1s line profiles under biasing at the backgate and drain electrodes were measured. When applying -30 V to the backgate, there is C 1s core level shift of 0.1 eV; this shift can be attributed to a chemical potential shift corresponding to band bending by the field effect, resulting in p-type doping.

  16. 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…

  17. 129Xe chemical shift in human blood and pulmonary blood oxygenation measurement in humans using hyperpolarized 129Xe NMR

    Science.gov (United States)

    Norquay, Graham; Leung, General; Stewart, Neil J.; Wolber, Jan

    2016-01-01

    Purpose To evaluate the dependency of the 129Xe‐red blood cell (RBC) chemical shift on blood oxygenation, and to use this relation for noninvasive measurement of pulmonary blood oxygenation in vivo with hyperpolarized 129Xe NMR. Methods Hyperpolarized 129Xe was equilibrated with blood samples of varying oxygenation in vitro, and NMR was performed at 1.5 T and 3 T. Dynamic in vivo NMR during breath hold apnea was performed at 3 T on two healthy volunteers following inhalation of hyperpolarized 129Xe. Results The 129Xe chemical shift in RBCs was found to increase nonlinearly with blood oxygenation at 1.5 T and 3 T. During breath hold apnea, the 129Xe chemical shift in RBCs exhibited a periodic time modulation and showed a net decrease in chemical shift of ∼1 ppm over a 35 s breath hold, corresponding to a decrease of 7–10 % in RBC oxygenation. The 129Xe‐RBC signal amplitude showed a modulation with the same frequency as the 129Xe‐RBC chemical shift. Conclusion The feasibility of using the 129Xe‐RBC chemical shift to measure pulmonary blood oxygenation in vivo has been demonstrated. Correlation between 129Xe‐RBC signal and 129Xe‐RBC chemical shift modulations in the lung warrants further investigation, with the aim to better quantify temporal blood oxygenation changes in the cardiopulmonary vascular circuit. Magn Reson Med 77:1399–1408, 2017. © 2016 The Authors Magnetic Resonance in Medicine published by Wiley Periodicals, Inc. on behalf of International Society for Magnetic Resonance in Medicine. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. PMID:27062652

  18. Chemical shift assignments of the partially deuterated Fyn SH2-SH3 domain.

    Science.gov (United States)

    Kieken, Fabien; Loth, Karine; van Nuland, Nico; Tompa, Peter; Lenaerts, Tom

    2018-04-01

    Src Homology 2 and 3 (SH2 and SH3) are two key protein interaction modules involved in regulating the activity of many proteins such as tyrosine kinases and phosphatases by respective recognition of phosphotyrosine and proline-rich regions. In the Src family kinases, the inactive state of the protein is the direct result of the interaction of the SH2 and the SH3 domain with intra-molecular regions, leading to a closed structure incompetent with substrate modification. Here, we report the 1 H, 15 N and 13 C backbone- and side-chain chemical shift assignments of the partially deuterated Fyn SH3-SH2 domain and structural differences between tandem and single domains. The BMRB accession number is 27165.

  19. Improvement of chemical shift selective saturation (CHESS) pulse for MR angiography

    International Nuclear Information System (INIS)

    Ishimori, Yoshiyuki; Sashie, Hiroyuki; Hiraga, Akira; Matsuda, Tsuyoshi

    2000-01-01

    We improved the fat suppression technique based on chemical shift selective saturation (CHESS). To do this, we shortened the duration of the CHESS pulse to achieve a short repetition time (TR) for MR angiography (MRA). A short-duration CHESS pulse causes broad frequency band saturation, creating extensive offset from the resonance frequency of water. In our phantom experiment, the best parameters of the short-duration CHESS pulse were 3.84 ms in duration, -650 Hz in offset frequency from water resonance, and had a 130-degree flip angle. With this technique, MRA will be able to be carried out without a significant increase in TR. Thus, better vessel contrast will be maintained in time-of-flight (TOF) MRA or contrast-enhanced MRA when using the maximum intensity projection (MIP) method. (author)

  20. Deuterium isotope effect on 13C chemical shifts of tetrabutylammonium salts of Schiff bases amino acids.

    Science.gov (United States)

    Rozwadowski, Z

    2006-09-01

    Deuterium isotope effects on 13C chemical shift of tetrabutylammonium salts of Schiff bases, derivatives of amino acids (glycine, L-alanine, L-phenylalanine, L-valine, L-leucine, L-isoleucine and L-methionine) and various ortho-hydroxyaldehydes in CDCl3 have been measured. The results have shown that the tetrabutylammonium salts of the Schiff bases amino acids, being derivatives of 2-hydroxynaphthaldehyde and 3,5-dibromosalicylaldehyde, exist in the NH-form, while in the derivatives of salicylaldehyde and 5-bromosalicylaldehyde a proton transfer takes place. The interactions between COO- and NH groups stabilize the proton-transferred form through a bifurcated intramolecular hydrogen bond. Copyright (c) 2006 John Wiley & Sons, Ltd.

  1. Clinical application of 1H-chemical-shift imaging (CSI) to brain diseases

    International Nuclear Information System (INIS)

    Naruse, Shoji; Furuya, Seiichi; Ide, Mariko

    1992-01-01

    An H-1 chemical shift imaging (CSI) was developed as part of the clinical MRI system, by which magnetic resonance spectra (MRS) can be obtained from multiple small voxels and metabolite distribution in the brain can be visualized. The present study was to determine the feasibility and clinical potential of using an H-1 CSI. The device used was a Magnetom H 15 apparatus. The study population was comprised of 25 healthy subjects, 20 patients with brain tumor, 4 with ischemic disease, and 6 with miscellaneous degenerative disease. The H-1 CSI was obtained by the 3-dimensional Fourier transformation. After suppressing the lipid signal by the inversion-recovery method and the water signal by the chemical-shift selective pulse with a following dephasing gradient, 2-directional 16 x 16 phase encodings were applied to the 16 x 16∼18 x 18 cm field of view, in which a 8 x 8 x 2∼10 x 10 x 2 cm area was selected by the stimulated echo or spin-echo method. The metabolite mapping and its contour mapping were created by using the curve-fitted area, with interpolation to the 256 x 256 matrix. In the healthy group, high resolution spectra for N-acetyl aspartate (NAA), creatine, choline (Cho), and glutamine/glutamate were obtained from each voxel; and metabolite mapping and contour mapping also clearly showed metabolite distribution in the brain. In the group of brain tumor, an increased Cho and lactate and loss of NAA were observed, along with heterogeneity within the tumor and changes in the surrounding tissue; and there was a good correlation between lactate peak and tumor malignancy. The group of ischemic and degenerative disease had a decreased NAA and increased lactate on both spectra and metabolite mapping, depending on disease stage. These findings indicated that H-1 CSI is helpful for detecting spectra over the whole brain, as well as for determining metabolite distribution. (N.K.)

  2. Spin-echo based diagonal peak suppression in solid-state MAS NMR homonuclear chemical shift correlation spectra

    Science.gov (United States)

    Wang, Kaiyu; Zhang, Zhiyong; Ding, Xiaoyan; Tian, Fang; Huang, Yuqing; Chen, Zhong; Fu, Riqiang

    2018-02-01

    The feasibility of using the spin-echo based diagonal peak suppression method in solid-state MAS NMR homonuclear chemical shift correlation experiments is demonstrated. A complete phase cycling is designed in such a way that in the indirect dimension only the spin diffused signals are evolved, while all signals not involved in polarization transfer are refocused for cancellation. A data processing procedure is further introduced to reconstruct this acquired spectrum into a conventional two-dimensional homonuclear chemical shift correlation spectrum. A uniformly 13C, 15N labeled Fmoc-valine sample and the transmembrane domain of a human protein, LR11 (sorLA), in native Escherichia coli membranes have been used to illustrate the capability of the proposed method in comparison with standard 13C-13C chemical shift correlation experiments.

  3. Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4and LiCoPO4.

    Science.gov (United States)

    Mondal, Arobendo; Kaupp, Martin

    2018-03-09

    A novel protocol to compute and analyze NMR chemical shifts for extended paramagnetic solids, accounting comprehensively for Fermi-contact (FC), pseudocontact (PC), and orbital shifts, is reported and applied to the important lithium ion battery cathode materials LiFePO 4 and LiCoPO 4 . Using an EPR-parameter-based ansatz, the approach combines periodic (hybrid) DFT computation of hyperfine and orbital-shielding tensors with an incremental cluster model for g- and zero-field-splitting (ZFS) D-tensors. The cluster model allows the use of advanced multireference wave function methods (such as CASSCF or NEVPT2). Application of this protocol shows that the 7 Li shifts in the high-voltage cathode material LiCoPO 4 are dominated by spin-orbit-induced PC contributions, in contrast with previous assumptions, fundamentally changing interpretations of the shifts in terms of covalency. PC contributions are smaller for the 7 Li shifts of the related LiFePO 4 , where FC and orbital shifts dominate. The 31 P shifts of both materials finally are almost pure FC shifts. Nevertheless, large ZFS contributions can give rise to non-Curie temperature dependences for both 7 Li and 31 P shifts.

  4. Shifts in Plant Chemical Defenses of Chile Pepper (Capsicum annuum L. Due to Domestication in Mesoamerica

    Directory of Open Access Journals (Sweden)

    Jose de Jesus Luna-Ruiz

    2018-04-01

    Full Text Available We propose that comparisons of wild and domesticated Capsicum species can serve as a model system for elucidating how crop domestication influences biotic and abiotic interactions mediated by plant chemical defenses. Perhaps no set of secondary metabolites (SMs used for plant defenses and human health have been better studied in the wild and in milpa agro-habitats than those found in Capsicum species. However, very few scientific studies on SM variation have been conducted in both the domesticated landraces of chile peppers and in their wild relatives in the Neotropics. In particular, capsaicinoids in Capsicum fruits and on their seeds differ in the specificity of their ecological effects from broad-spectrum toxins in other members of the Solanaceae. They do so in a manner that mediates specific ecological interactions with a variety of sympatric Neotropical vertebrates, invertebrates, nurse plants and microbes. Specifically, capsaicin is a secondary metabolite (SM in the placental tissues of the chile fruit that mediates interactions with seed dispersers such as birds, and with seed predators, ranging from fungi to insects and rodents. As with other Solanaceae, a wide range of SMs in Capsicum spp. function to ecologically mediate the effects of a variety of biotic and abiotic stresses on wild chile peppers in certain tropical and subtropical habitats. However, species in the genus Capsicum are the only ones found within any solanaceous genus that utilize capsaicinoids as their primary means of chemical defense. We demonstrate how exploring in tandem the evolutionary ecology and the ethnobotany of human-chile interactions can generate and test novel hypotheses with regard to how the domestication process shifts plant chemical defense strategies in a variety of tropical crops. To do so, we draw upon recent advances regarding the chemical ecology of a number of wild Capsicum species found in the Neotropics. We articulate three hypotheses regarding

  5. Triangular spiral tilings

    International Nuclear Information System (INIS)

    Sushida, Takamichi; Hizume, Akio; Yamagishi, Yoshikazu

    2012-01-01

    The topology of spiral tilings is intimately related to phyllotaxis theory and continued fractions. A quadrilateral spiral tiling is determined by a suitable chosen triple (ζ, m, n), where ζ element of D/R, and m and n are relatively prime integers. We give a simple characterization when (ζ, m, n) produce a triangular spiral tiling. When m and n are fixed, the admissible generators ζ form a curve in the unit disk. The family of triangular spiral tilings with opposed parastichy pairs (m, n) is parameterized by the divergence angle arg (ζ), while triangular spiral tilings with non-opposed parastichy pairs are parameterized by the plastochrone ratio 1/|ζ|. The generators for triangular spiral tilings with opposed parastichy pairs are not dense in the complex parameter space, while those with non-opposed parastichy pairs are dense. The proofs will be given in a general setting of spiral multiple tilings. We present paper-folding (origami) sheets that build spiral towers whose top-down views are triangular tilings. (paper)

  6. Contribution of magnetic susceptibility effects to transmembrane chemical shift differences in the 31P NMR spectra of oxygenated erythrocyte suspensions

    International Nuclear Information System (INIS)

    Kirk, K.; Kuchel, P.W.

    1988-01-01

    Triethyl phosphate, dimethyl methylphosphonate, and the hypophosphite ion all contain the phosphoryl functional group. When added to an oxygenated erythrocyte suspension, the former compound gives rise to a single 31 P NMR resonance, whereas the latter compounds give rise to separate intra- and extracellular 31 P NMR resonances. On the basis of experiments with intact oxygenated cell suspensions (in which the hematocrit was varied) and with oxygenated cell lysates (in which the lysate concentration was varied) it was concluded that the chemical shifts of the intra- and extracellular populations of triethyl phosphate differ as a consequence of the diamagnetic susceptibility of intracellular oxyhemoglobin but that this difference is averaged by the rapid exchange of the compound across the cell membrane. The difference is the magnetic susceptibility of the intra- and extracellular compartments contributes to the observed separation of the intra- and extracellular resonances of dimethyl methylphosphonate and hypophosphite. The magnitude of this contribution is, however, substantially less than that calculated using a simple two-compartment model and varies with the hematocrit of the suspension. Furthermore, it is insufficient to fully account for the transmembrane chemical shift differences observed for dimethyl methylphosphonate and hypophosphite. An additional effect is operating to move the intracellular resonances of these compounds to a lower chemical shift. The effect is mediated by an intracellular component, and the magnitude of the resultant chemical shift variations depends upon the chemical structure of the phosphoryl compound involved

  7. Spiral Countercurrent Chromatography

    Science.gov (United States)

    Ito, Yoichiro; Knight, Martha; Finn, Thomas M.

    2013-01-01

    For many years, high-speed countercurrent chromatography conducted in open tubing coils has been widely used for the separation of natural and synthetic compounds. In this method, the retention of the stationary phase is solely provided by the Archimedean screw effect by rotating the coiled column in the centrifugal force field. However, the system fails to retain enough of the stationary phase for polar solvent systems such as the aqueous–aqueous polymer phase systems. To address this problem, the geometry of the coiled channel was modified to a spiral configuration so that the system could utilize the radially acting centrifugal force. This successfully improved the retention of the stationary phase. Two different types of spiral columns were fabricated: the spiral disk assembly, made by stacking multiple plastic disks with single or four interwoven spiral channels connected in series, and the spiral tube assembly, made by inserting the tetrafluoroethylene tubing into a spiral frame (spiral tube support). The capabilities of these column assemblies were successfully demonstrated by separations of peptides and proteins with polar two-phase solvent systems whose stationary phases had not been well retained in the earlier multilayer coil separation column for high-speed countercurrent chromatography. PMID:23833207

  8. Spiral finned crucible pot

    Science.gov (United States)

    Soemowidagdo, Arianto Leman; Tiwan, Widarto, Ardian, Aan

    2018-02-01

    Innovation on a crucible furnace to increase its efficiency in aluminum melting has been done. The innovation was a spiral finned crucible pot. The inclination of the spiral finned was vary of 5, 10, 15, and 20 degrees. The spiral finned effects was determined from the performance test result. A crucible pot without fin was also tested as a control. The crucible pot was examined at the same process condition. The crucible pot with the inclined fin of 10 degrees gives an optimum performance. It gives effective heating rate so that more efficient in LPG consumption. Therefore it saves energy in the aluminum melting process.

  9. Changes of brain metabolite concentrations during maturation in different brain regions measured by chemical shift imaging

    Energy Technology Data Exchange (ETDEWEB)

    Bueltmann, Eva; Lanfermann, Heinrich [Hannover Medical School, Institute of Diagnostic and Interventional Neuroradiology, Hannover (Germany); Naegele, Thomas [University of Tuebingen, Department of Diagnostic and Interventional Neuroradiology, Radiological University Hospital, Tuebingen (Germany); Klose, Uwe [University of Tuebingen, Section of Experimental MR of the CNS, Department of Neuroradiology, Radiological University Hospital, Tuebingen (Germany)

    2017-01-15

    We examined the effect of maturation on the regional distribution of brain metabolite concentrations using multivoxel chemical shift imaging. From our pool of pediatric MRI examinations, we retrospectively selected patients showing a normal cerebral MRI scan or no pathologic signal abnormalities at the level of the two-dimensional 1H MRS-CSI sequence and an age-appropriate global neurological development, except for focal neurological deficits. Seventy-one patients (4.5 months-20 years) were identified. Using LC Model, spectra were evaluated from voxels in the white matter, caudate head, and corpus callosum. The concentration of total N-acetylaspartate increased in all regions during infancy and childhood except in the right caudate head where it remained constant. The concentration of total creatine decreased in the caudate nucleus and splenium and minimally in the frontal white matter and genu. It remained largely constant in the parietal white matter. The concentration of choline-containing compounds had the tendency to decrease in all regions except in the parietal white matter where it remained constant. The concentration of myoinositol decreased slightly in the splenium and right frontal white matter, remained constant on the left side and in the caudate nucleus, and rose slightly in the parietal white matter and genu. CSI determined metabolite concentrations in multiple cerebral regions during routine MRI. The obtained data will be helpful in future pediatric CSI measurements deciding whether the ratios of the main metabolites are within the range of normal values or have to be considered as probably pathologic. (orig.)

  10. Changes of brain metabolite concentrations during maturation in different brain regions measured by chemical shift imaging

    International Nuclear Information System (INIS)

    Bueltmann, Eva; Lanfermann, Heinrich; Naegele, Thomas; Klose, Uwe

    2017-01-01

    We examined the effect of maturation on the regional distribution of brain metabolite concentrations using multivoxel chemical shift imaging. From our pool of pediatric MRI examinations, we retrospectively selected patients showing a normal cerebral MRI scan or no pathologic signal abnormalities at the level of the two-dimensional 1H MRS-CSI sequence and an age-appropriate global neurological development, except for focal neurological deficits. Seventy-one patients (4.5 months-20 years) were identified. Using LC Model, spectra were evaluated from voxels in the white matter, caudate head, and corpus callosum. The concentration of total N-acetylaspartate increased in all regions during infancy and childhood except in the right caudate head where it remained constant. The concentration of total creatine decreased in the caudate nucleus and splenium and minimally in the frontal white matter and genu. It remained largely constant in the parietal white matter. The concentration of choline-containing compounds had the tendency to decrease in all regions except in the parietal white matter where it remained constant. The concentration of myoinositol decreased slightly in the splenium and right frontal white matter, remained constant on the left side and in the caudate nucleus, and rose slightly in the parietal white matter and genu. CSI determined metabolite concentrations in multiple cerebral regions during routine MRI. The obtained data will be helpful in future pediatric CSI measurements deciding whether the ratios of the main metabolites are within the range of normal values or have to be considered as probably pathologic. (orig.)

  11. 1H MR chemical shift imaging detection of phenylalanine in patients suffering from phenylketonuria (PKU)

    International Nuclear Information System (INIS)

    Sijens, Paul E.; Oudkerk, Matthijs; Reijngoud, Dirk-Jan; Spronsen, Francjan J. van; Leenders, Klaas L.; Valk, Harold W. de

    2004-01-01

    Short echo time single voxel methods were used in previous MR spectroscopy studies of phenylalanine (Phe) levels in phenylketonuria (PKU) patients. In this study, apparent T 2 relaxation time of the 7.3-ppm Phe multiplet signal in the brain of PKU patients was assessed in order to establish which echo time would be optimal. 1 H chemical shift imaging (CSI) examinations of a transverse plain above the ventricles of the brain were performed in 10 PKU patients and 11 persons not suffering from PKU at 1.5 T, using four echo times (TE 20, 40, 135 and 270 ms). Phe was detectable only when the signals from all CSI voxels were summarized. In patients suffering from PKU the T 2 relaxation times of choline, creatine and N-acetyl aspartate (NAA) were similar to those previously reported for healthy volunteers (between 200 and 325 ms). The T 2 of Phe in brain tissue was 215±120 ms (standard deviation). In the PKU patients the brain tissue Phe concentrations were 141±69 μM as opposed to 58±23 μM in the persons not suffering from PKU. In the detection of Phe, MR spectroscopy performed at TE 135 or 270 ms is not inferior to that performed at TE 20 or 40 ms (all previous studies). Best results were obtained at TE=135 ms, relating to the fact that at that particular TE, the visibility of a compound with a T 2 of 215 ms still is good, while interfering signals from short-TE compounds are negligible. (orig.)

  12. {sup 1}H MR chemical shift imaging detection of phenylalanine in patients suffering from phenylketonuria (PKU)

    Energy Technology Data Exchange (ETDEWEB)

    Sijens, Paul E.; Oudkerk, Matthijs [University Hospital Groningen, Department of Radiology, Hanzeplein 1, P.O. Box 30001, Groningen (Netherlands); Reijngoud, Dirk-Jan; Spronsen, Francjan J. van [University Hospital Groningen, Department of Pediatrics, Groningen (Netherlands); Leenders, Klaas L. [University Hospital Groningen, Department of Neurology, Groningen (Netherlands); Valk, Harold W. de [University Medical Centre of Utrecht, Department of Internal Medicine, Utrecht (Netherlands)

    2004-10-01

    Short echo time single voxel methods were used in previous MR spectroscopy studies of phenylalanine (Phe) levels in phenylketonuria (PKU) patients. In this study, apparent T{sub 2} relaxation time of the 7.3-ppm Phe multiplet signal in the brain of PKU patients was assessed in order to establish which echo time would be optimal. {sup 1}H chemical shift imaging (CSI) examinations of a transverse plain above the ventricles of the brain were performed in 10 PKU patients and 11 persons not suffering from PKU at 1.5 T, using four echo times (TE 20, 40, 135 and 270 ms). Phe was detectable only when the signals from all CSI voxels were summarized. In patients suffering from PKU the T{sub 2} relaxation times of choline, creatine and N-acetyl aspartate (NAA) were similar to those previously reported for healthy volunteers (between 200 and 325 ms). The T{sub 2} of Phe in brain tissue was 215{+-}120 ms (standard deviation). In the PKU patients the brain tissue Phe concentrations were 141{+-}69 {mu}M as opposed to 58{+-}23 {mu}M in the persons not suffering from PKU. In the detection of Phe, MR spectroscopy performed at TE 135 or 270 ms is not inferior to that performed at TE 20 or 40 ms (all previous studies). Best results were obtained at TE=135 ms, relating to the fact that at that particular TE, the visibility of a compound with a T{sub 2} of 215 ms still is good, while interfering signals from short-TE compounds are negligible. (orig.)

  13. Utilization of chemical shift MRI in the diagnosis of disorders affecting pediatric bone marrow

    International Nuclear Information System (INIS)

    Winfeld, Matthew; Ahlawat, Shivani; Safdar, Nabile

    2016-01-01

    MRI signal intensity of pediatric bone marrow can be difficult to interpret using conventional methods. Chemical shift imaging (CSI), which can quantitatively assess relative fat content, may improve the ability to accurately diagnose bone marrow abnormalities in children. Consecutive pelvis and extremity MRI at a children's hospital over three months were retrospectively reviewed for inclusion of CSI. Medical records were reviewed for final pathological and/or clinical diagnosis. Cases were classified as normal or abnormal, and if abnormal, subclassified as marrow-replacing or non-marrow-replacing entities. Regions of interest (ROI) were then drawn on corresponding in and out-of-phase sequences over the marrow abnormality or over a metaphysis and epiphysis in normal studies. Relative signal intensity ratio for each case was then calculated to determine the degree of fat content in the ROI. In all, 241 MRI were reviewed and 105 met inclusion criteria. Of these, 61 had normal marrow, 37 had non-marrow-replacing entities (osteomyelitis without abscess n = 17, trauma n = 9, bone infarction n = 8, inflammatory arthropathy n = 3), and 7 had marrow-replacing entities (malignant neoplasm n = 4, bone cyst n = 1, fibrous dysplasia n = 1, and Langerhans cell histiocytosis n = 1). RSIR averages were: normal metaphyseal marrow 0.442 (0.352-0.533), normal epiphyseal marrow 0.632 (0.566-698), non-marrow-replacing diagnoses 0.715 (0.630-0.799), and marrow-replacing diagnoses 1.06 (0.867-1.26). RSIR for marrow-replacing entities proved significantly different from all other groups (p < 0.05). ROC analysis demonstrated an AUC of 0.89 for RSIR in distinguishing marrow-replacing entities. CSI techniques can help to differentiate pathologic processes that replace marrow in children from those that do not. (orig.)

  14. Relativistic Spin-Orbit Heavy Atom on the Light Atom NMR Chemical Shifts: General Trends Across the Periodic Table Explained.

    Science.gov (United States)

    Vícha, Jan; Komorovsky, Stanislav; Repisky, Michal; Marek, Radek; Straka, Michal

    2018-04-20

    The importance of relativistic effects on the NMR parameters in heavy-atom (HA) compounds, particularly the SO-HALA (Spin-Orbit Heavy Atom on the Light Atom) effect on NMR chemical shifts, has been known for about 40 years. Yet, a general correlation between the electronic-structure and SO-HALA effect have been missing. By analyzing 1H NMR chemical shifts of the 6th-period hydrides (Cs-At) we discovered general electronic-structure principles and mechanisms that dictate the size and sign of the SO-HALA NMR chemical shifts. In brief, partially occupied HA valence shells induce relativistic shielding at the light atom (LA) nuclei, while empty HA valence shells induce relativistic deshielding. In particular, the LA nucleus is relativistically shielded in 5d2-5d8 and 6p4 HA hydrides and deshielded in 4f0, 5d0, 6s0, 6p0 HA hydrides. This general and intuitive concept explains periodic trends in the 1H NMR chemical shifts along the 6th-period hydrides (Cs-At) studied in this work. We present substantial evidence that the introduced principles have a general validity across the periodic table and can be extended to non-hydride LAs. The decades-old question why compounds with occupied frontier π molecular orbitals (MOs) cause SO-HALA shielding at the LA nuclei, while the frontier σ MOs cause deshielding is answered. We further derive connection between the SO-HALA NMR chemical shifts and Spin-Orbit-induced Electron Deformation Density (SO-EDD), a property, which can be obtained easily from differential electron densities and can be represented graphically. SO-EDD provides an intuitive understanding of the SO-HALA effect in terms of the depletion/concentration of the electron density at LA nuclei caused by spin-orbit coupling due to HA in the presence of magnetic field. Using an analogy between SO-EDD concept and arguments from classic NMR theory, the complex question of the SO-HALA NMR chemical shifts becomes easily understandable for a wide chemical audience.

  15. Spiral 2 Week

    International Nuclear Information System (INIS)

    2007-01-01

    The main goal of this meeting is to present and discuss the current status of the Spiral-2 project at GANIL in front of a large community of scientists and engineers. Different issues have been tackled particularly the equipment around Spiral-2 like injectors, cryo-modules or beam diagnostics, a workshop was devoted to other facilities dedicated to radioactive ion beam production. This document gathers only the slides of the presentations

  16. Spiral 2 Week

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2007-07-01

    The main goal of this meeting is to present and discuss the current status of the Spiral-2 project at GANIL in front of a large community of scientists and engineers. Different issues have been tackled particularly the equipment around Spiral-2 like injectors, cryo-modules or beam diagnostics, a workshop was devoted to other facilities dedicated to radioactive ion beam production. This document gathers only the slides of the presentations.

  17. Pressure dependence of side chain 13C chemical shifts in model peptides Ac-Gly-Gly-Xxx-Ala-NH2.

    Science.gov (United States)

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

    2017-10-01

    For evaluating the pressure responses of folded as well as intrinsically unfolded proteins detectable by NMR spectroscopy the availability of data from well-defined model systems is indispensable. In this work we report the pressure dependence of 13 C chemical shifts of the side chain atoms in the protected tetrapeptides Ac-Gly-Gly-Xxx-Ala-NH 2 (Xxx, one of the 20 canonical amino acids). Contrary to expectation the chemical shifts of a number of nuclei have a nonlinear dependence on pressure in the range from 0.1 to 200 MPa. The size of the polynomial pressure coefficients B 1 and B 2 is dependent on the type of atom and amino acid studied. For H N , N and C α the first order pressure coefficient B 1 is also correlated to the chemical shift at atmospheric pressure. The first and second order pressure coefficients of a given type of carbon atom 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 also are weakly correlated. The downfield shifts of the methyl resonances suggest that gauche conformers of the side chains are not preferred with pressure. The valine and leucine methyl groups in the model peptides were assigned using stereospecifically 13 C enriched amino acids with the pro-R carbons downfield shifted relative to the pro-S carbons.

  18. Hydrophobic clustering in nonnative states of a protein: Interpretation of chemical shifts in NMR spectra of denatured states of lysozyme

    International Nuclear Information System (INIS)

    Evans, P.A.; Topping, K.D.; Woolfson, D.N.; Dobson, C.M.

    1991-01-01

    Chemical shifts of resonances of specific protons in the 1H NMR spectrum of thermally denatured hen lysozyme have been determined by exchange correlation with assigned native state resonances in 2D NOESY spectra obtained under conditions where the two states are interconverting. There are subtle but widespread deviations of the measured shifts from the values which would be anticipated for a random coil; in the case of side chain protons these are virtually all net upfield shifts and it is shown that this may be the averaged effect of interactions with aromatic rings in a partially collapsed denatured state. In a very few cases, notably that of two sequential tryptophan residues, it is possible to interpret these effects in terms of specific, local interresidue interactions. Generally, however, there is no correlation with either native state shift perturbations or with sequence proximity to aromatic groups. Diminution of most of the residual shift perturbations on reduction of the disulfide cross-links confirms that they are not simply effects of residues adjacent in the sequence. Similar effects of chemical denaturants, with the disulfides intact, demonstrate that the shift perturbations reflect an enhanced tendency to side chain clustering in the thermally denatured state. The temperature dependences of the shift perturbations suggest that this clustering is noncooperative and is driven by small, favorable enthalpy changes. While the extent of conformational averaging is clearly much greater than that observed for a homologous protein, alpha-lactalbumin, in its partially folded molten globule state, the results clearly show that thermally denatured lysozyme differs substantially from a random coil, principally in that it is partially hydrophobically collapsed

  19. Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses.

    Science.gov (United States)

    Yi, Jun; Yang, Wenhong; Sun, Wen-Hua; Nomura, Kotohiro; Hada, Masahiko

    2017-11-30

    The NMR chemical shifts of vanadium ( 51 V) in (imido)vanadium(V) dichloride complexes with imidazolin-2-iminato and imidazolidin-2-iminato ligands were calculated by the density functional theory (DFT) method with GIAO. The calculated 51 V NMR chemical shifts were analyzed by the multiple linear regression (MLR) analysis (MLRA) method with a series of calculated molecular properties. Some of calculated NMR chemical shifts were incorrect using the optimized molecular geometries of the X-ray structures. After the global minimum geometries of all of the molecules were determined, the trend of the observed chemical shifts was well reproduced by the present DFT method. The MLRA method was performed to investigate the correlation between the 51 V NMR chemical shift and the natural charge, band energy gap, and Wiberg bond index of the V═N bond. The 51 V NMR chemical shifts obtained with the present MLR model were well reproduced with a correlation coefficient of 0.97.

  20. Proton Chemical Shift Imaging of the Brain in Pediatric and Adult Developmental Stuttering.

    Science.gov (United States)

    O'Neill, Joseph; Dong, Zhengchao; Bansal, Ravi; Ivanov, Iliyan; Hao, Xuejun; Desai, Jay; Pozzi, Elena; Peterson, Bradley S

    2017-01-01

    Developmental stuttering is a neuropsychiatric condition of incompletely understood brain origin. Our recent functional magnetic resonance imaging study indicates a possible partial basis of stuttering in circuits enacting self-regulation of motor activity, attention, and emotion. To further characterize the neurophysiology of stuttering through in vivo assay of neurometabolites in suspect brain regions. Proton chemical shift imaging of the brain was performed in a case-control study of children and adults with and without stuttering. Recruitment, assessment, and magnetic resonance imaging were performed in an academic research setting. Ratios of N-acetyl-aspartate plus N-acetyl-aspartyl-glutamate (NAA) to creatine (Cr) and choline compounds (Cho) to Cr in widespread cerebral cortical, white matter, and subcortical regions were analyzed using region of interest and data-driven voxel-based approaches. Forty-seven children and adolescents aged 5 to 17 years (22 with stuttering and 25 without) and 47 adults aged 21 to 51 years (20 with stuttering and 27 without) were recruited between June 2008 and March 2013. The mean (SD) ages of those in the stuttering and control groups were 12.2 (4.2) years and 13.4 (3.2) years, respectively, for the pediatric cohort and 31.4 (7.5) years and 30.5 (9.9) years, respectively, for the adult cohort. Region of interest-based findings included lower group mean NAA:Cr ratio in stuttering than nonstuttering participants in the right inferior frontal cortex (-7.3%; P = .02), inferior frontal white matter (-11.4%; P stuttering sample included higher NAA:Cr and Cho:Cr ratios (regression coefficient, 197.4-275; P stuttering severity (r = 0.40-0.52; P = .001-.02). This spectroscopy study of stuttering demonstrates brainwide neurometabolite alterations, including several regions implicated by other neuroimaging modalities. Prior ascription of a role in stuttering to inferior frontal and superior temporal gyri, caudate, and other

  1. Evaluation of vertebral bone marrow fat content by chemical-shift MRI in osteoporosis

    Energy Technology Data Exchange (ETDEWEB)

    Gokalp, Gokhan; Mutlu, Fatma Senturk; Yazici, Zeynep; Yildirim, Nalan [Uludag University Medical Faculty, Department of Radiology, Gorukle, Bursa (Turkey)

    2011-05-15

    To quantitatively evaluate vertebral bone marrow fat content and investigate its association with osteoporosis with chemical-shift magnetic resonance imaging (CS-MRI). Fifty-six female patients (age range 50-65 years) with varying bone mineral densities as documented with dual x-ray absorptiometry (DXA) were prospectively included in the study. According to the DXA results, the patients were grouped as normal bone density, osteopenic, or osteoporotic. In order to calculate fat content, the lumbar region was visualized in the sagittal plane by CS-MRI sequence. ''Region of interest'' (ROI)s were placed within L3 vertebral bodies and air (our reference point) at different time points by different radiologists. Fat content was calculated through ''signal intensity (SI) suppression rate'' and ''SI Index''. The quantitative values were compared statistically with those obtained from DXA examinations. Kruskal-Wallis, and Mann-Whitney U tests were used for comparisons between groups. The reliability of the measurements performed by two radiologists was evaluated with the ''intraclass correlation coefficient''. This study was approved by an institutional review board and all participants provided informed consent to participate in the study. Eighteen subjects with normal bone density (mean T score, 0.39 {+-} 1.3 [standard deviation]), 20 subjects with osteopenia (mean T score, -1.79 {+-} 0.38), and 18 subjects with osteoporosis (mean T score, -3 {+-} 0.5) were determined according to DXA results. The median age was 55.9 (age range 50-64 years) in the normal group, 55.5 (age range 50-64 years) in the osteopenic group, and 55.1 (age range 50-65 years) in the osteoporotic group (p = 0.872). In the CS-MRI examination, the values of ''SI suppression ratio'' and ''SI Index'' (median [min:max]) were calculated by the first and second reader, independently. There

  2. Calculation of the NMR chemical shift for a 4d1 system in a strong crystal field environment of trigonal symmetry with a threefold axis of quantization

    International Nuclear Information System (INIS)

    Ahn, Sang Woon; Oh, Se Woung; Ro, Seung Woo

    1986-01-01

    The NMR chemical shift arising from 4d electron angular momentum and 4d electron angular momentum and 4d electron spin dipolar-nuclear spin angular momentum interactions for a 4d 1 system in a strong crystal field environment of trigonal symmetry, where the threefold axis is chosen to be the axis of quantization axis, has been examined. A general expression using the nonmultipole expansion method (exact method) is derived for the NMR chemical shift. From this expression all the multipolar terms are determined. we observe that along the (100), (010), (110), and (111) axes the NMR chemical shifts are positive while along the (001) axis, it is negative. We observe that the dipolar term (1/R 3 ) is the dominant contribution to the NMR chemical shift except for along the (111) axis. A comparison of the multipolar terms with the exact values shows also that the multipolar results are exactly in agreement with the exact values around R≥0.2 nm. The temperature dependence analysis on the NMR chemical shifts may imply that along the (111) axis the contribution to the NMR chemical shift is dominantly pseudo contact interaction. Separation of the contributions of the Fermi and the pseudo contact interactions would correctly imply that the dipolar interaction is the dominant contribution to the NMR chemical shifts along the (100), (010), (001), and (110) axes, but along the (111) axis the Fermi contact interaction is incorrectly the dominant contribution to the NMR chemical shift. (Author)

  3. Backbone chemical shifts assignments, secondary structure, and ligand binding of a family GH-19 chitinase from moss, Bryum coronatum.

    Science.gov (United States)

    Shinya, Shoko; Nagata, Takuya; Ohnuma, Takayuki; Taira, Toki; Nishimura, Shigenori; Fukamizo, Tamo

    2012-10-01

    Family GH19 chitinases have been recognized as important in the plant defense against fungal pathogens. However, their substrate-recognition mechanism is still unknown. We report here the first resonance assignment of NMR spectrum of a GH19 chitinase from moss, Bryum coronatum (BcChi-A). The backbone signals were nearly completely assigned, and the secondary structure was estimated based on the chemical shift values. The addition of the chitin dimer to the enzyme solution perturbed the chemical shifts of HSQC resonances of the amino acid residues forming the putative substrate-binding cleft. Further NMR analysis of the ligand binding to BcChi-A will improve understanding of the substrate-recognition mechanism of GH-19 enzymes.

  4. Studies of 17 0 NMR chemical shift effects of the structural relationships of charge distributions on substituted ketones

    International Nuclear Information System (INIS)

    Leal, Katia Z.; Malvestiti, Ivani; Battiste, Merle A.

    1995-01-01

    Oxygen-17 NMR spectroscopy data, at natural abundance, in acetonitirle were obtained for a series of methyl alkyl ketones and alkyl-carboxylic acids in order to study substituent induced electronic effects on the carbonyl group. The trend in chemical shifts for the relatively unhindered ketones is a general increase shielding with increasing size of the alkyl group; however an steric chrownding becomes significant marked deshielding is observed and attributed to sterically induced depolarization of the C-O bond. Ionization potentials and net atomic charges for the methyl ketones and carboxylic acids are estimated using the MOPAC program and compared with those for substituted cyclohexanones, bicyclo-[2,2,2]-2-octanones. The 17 O - chemical shifts for some strined bridgehead methyl ketones are estimated from a correlation with 13 C - N.M.R. values for the carbonyl carbon. (author)

  5. New fat suppression method with no pre-saturation pulse. WCHASE (water chemical-shift selective excitation)

    International Nuclear Information System (INIS)

    Tokunaga, Yu; Miyazaki, Mitsue; Machida, Yoshio; Takai, Hiroshi; Kojima, Fumitoshi

    1998-01-01

    A new fat suppression method with no pre-saturation pulse, water chemical-shift selective excitation (WCHASE), was developed. The characteristic feature of WCHASE is as follows. First, narrowing the frequency bandwidth of the 90deg RF pulse to chemical shift between water and fat signals, about 230 Hz in 1.5 T. Next, the ratio of slice gradient amplitudes for 90deg and 180deg. RF pulses are optimized in order to eliminate fat components from all slices. Prior to the experiment, a brief phase map shimming was performed to adjust B 0 field inhomogeneity using first order gradients. The WCHASE technique was compared with CHESS and conventional spin echo without fat suppression on the brain of healthy volunteers. The experimental results showed better fat suppression effect with WCHASE compared to CHESS. (author)

  6. Development of 19F-NMR chemical shift detection of DNA B-Z equilibrium using 19F-NMR.

    Science.gov (United States)

    Nakamura, S; Yang, H; Hirata, C; Kersaudy, F; Fujimoto, K

    2017-06-28

    Various DNA conformational changes are in correlation with biological events. In particular, DNA B-Z equilibrium showed a high correlation with translation and transcription. In this study, we developed a DNA probe containing 5-trifluoromethylcytidine or 5-trifluoromethylthymidine to detect DNA B-Z equilibrium using 19 F-NMR. Its probe enabled the quantitative detection of B-, Z-, and ss-DNA based on 19 F-NMR chemical shift change.

  7. 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. Copyright © 2014 John Wiley & Sons, Ltd.

  8. The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N-oxides

    Czech Academy of Sciences Publication Activity Database

    Pohl, Radek; Dračínský, Martin; Slavětínská, Lenka; Buděšínský, Miloš

    2011-01-01

    Roč. 49, č. 6 (2011), s. 320-327 ISSN 0749-1581 R&D Projects: GA ČR GA203/09/1919 Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR * 1H * 13C * in situ oxidation of tertiary amines * calculated chemical shifts * HF * MP2 * DFT Subject RIV: CC - Organic Chemistry Impact factor: 1.437, year: 2011

  9. Assessment of whole spine vertebral bone marrow fat using chemical shift-encoding based water-fat MRI.

    Science.gov (United States)

    Baum, Thomas; Yap, Samuel P; Dieckmeyer, Michael; Ruschke, Stefan; Eggers, Holger; Kooijman, Hendrik; Rummeny, Ernst J; Bauer, Jan S; Karampinos, Dimitrios C

    2015-10-01

    The assessment of bone marrow composition has recently gained significant attention due to its association with bone loss pathophysiology and cancer therapy-induced bone marrow damage. The purpose of our study was to investigate the anatomical variation of the vertebral bone marrow fat using chemical shift-encoding based water-fat MRI and to assess the repeatability of these measurements. Chemical shift-encoding based water-fat MRI of the whole spine was performed in 28 young, healthy subjects (17 males, 11 females, 26 ± 4 years). Six subjects were scanned three times with repositioning to assess the repeatability of these measurements. Proton density fat fraction (PDFF) maps were computed and manually segmented to obtain PDFF of C3-L5. Mean PDFF of all subjects significantly increased from C3 to L5 (P vertebral bone marrow fat could be reproducibly assessed by using chemical shift-encoding based water-fat MRI and showed anatomical variations. © 2015 Wiley Periodicals, Inc.

  10. 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.

  11. Derivation of 13C chemical shift surfaces for the anomeric carbons of oligosaccharides and glycopeptides using ab initio methodology

    Energy Technology Data Exchange (ETDEWEB)

    Swalina, Chet W.; Zauhar, Randy J.; DeGrazia, Michael J.; Moyna, Guillermo [University of the Sciences in Philadelphia, Department of Chemistry and Biochemistry (United States)

    2001-09-15

    The dependence between the anomeric carbon chemical shift and the glycosidic bond < {phi}, {psi}> dihedral angles in oligosaccharide and glycopeptide model compounds was studied by Gauge-Including Atomic Orbital (GIAO) ab initio calculations. Complete chemical shift surfaces versus {phi} and {psi} for d-Glcp-d-Glcp disaccharides with (1{sup {yields}}1), (1{sup {yields}}2), (1{sup {yields}}3), and (1{sup {yields}}4) linkages in both {alpha}- and {beta}-configurations were computed using a 3-21G basis set, and scaled to reference results from calculations at the 6-311G** level of theory. Similar surfaces were obtained for GlcNAcThr and GlcNAcSer model glycopeptides in {alpha}- and {beta}-configurations, using in this case different conformations for the peptide moiety. The results obtained for both families of model compounds are discussed. We also present the determination of empirical formulas of the form {sup 13}C{delta}=f({phi},{psi}) obtained by fitting the raw ab initio data to trigonometric series expansions suitable for use in molecular mechanics and dynamics simulations. Our investigations are consistent with experimental observations and earlier calculations performed on smaller glycosidic bond models, and show the applicability of chemical shift surfaces in the study of the conformational behavior of oligosaccharides and glycopeptides.

  12. Application of data mining tools for classification of protein structural class from residue based averaged NMR chemical shifts.

    Science.gov (United States)

    Kumar, Arun V; Ali, Rehana F M; Cao, Yu; Krishnan, V V

    2015-10-01

    The number of protein sequences deriving from genome sequencing projects is outpacing our knowledge about the function of these proteins. With the gap between experimentally characterized and uncharacterized proteins continuing to widen, it is necessary to develop new computational methods and tools for protein structural information that is directly related to function. Nuclear magnetic resonance (NMR) provides powerful means to determine three-dimensional structures of proteins in the solution state. However, translation of the NMR spectral parameters to even low-resolution structural information such as protein class requires multiple time consuming steps. In this paper, we present an unorthodox method to predict the protein structural class directly by using the residue's averaged chemical shifts (ACS) based on machine learning algorithms. Experimental chemical shift information from 1491 proteins obtained from Biological Magnetic Resonance Bank (BMRB) and their respective protein structural classes derived from structural classification of proteins (SCOP) were used to construct a data set with 119 attributes and 5 different classes. Twenty four different classification schemes were evaluated using several performance measures. Overall the residue based ACS values can predict the protein structural classes with 80% accuracy measured by Matthew correlation coefficient. Specifically protein classes defined by mixed αβ or small proteins are classified with >90% correlation. Our results indicate that this NMR-based method can be utilized as a low-resolution tool for protein structural class identification without any prior chemical shift assignments. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Plasma Generator Using Spiral Conductors

    Science.gov (United States)

    Szatkowski, George N. (Inventor); Dudley, Kenneth L. (Inventor); Ticatch, Larry A. (Inventor); Smith, Laura J. (Inventor); Koppen, Sandra V. (Inventor); Nguyen, Truong X. (Inventor); Ely, Jay J. (Inventor)

    2016-01-01

    A plasma generator includes a pair of identical spiraled electrical conductors separated by dielectric material. Both spiraled conductors have inductance and capacitance wherein, in the presence of a time-varying electromagnetic field, the spiraled conductors resonate to generate a harmonic electromagnetic field response. The spiraled conductors lie in parallel planes and partially overlap one another in a direction perpendicular to the parallel planes. The geometric centers of the spiraled conductors define endpoints of a line that is non-perpendicular with respect to the parallel planes. A voltage source coupled across the spiraled conductors applies a voltage sufficient to generate a plasma in at least a portion of the dielectric material.

  14. The spinning ball spiral

    Science.gov (United States)

    Dupeux, Guillaume; Le Goff, Anne; Quéré, David; Clanet, Christophe

    2010-09-01

    We discuss the trajectory of a fast revolving solid ball moving in a fluid of comparable density. As the ball slows down owing to drag, its trajectory follows an exponential spiral as long as the rotation speed remains constant: at the characteristic distance L where the ball speed is significantly affected by the drag, the bending of the trajectory increases, surprisingly. Later, the rotation speed decreases, which makes the ball follow a second kind of spiral, also described in the paper. Finally, the use of these highly curved trajectories is shown to be relevant to sports.

  15. Quarkyonic Chiral Spirals

    International Nuclear Information System (INIS)

    Toru, Kojo; Hidaka, Y.; Pisarski, R.; McLerran, L.

    2010-01-01

    We argue the properties of confining dense quark matter, 'quarkyonic' matter, from the viewpoint of both bulk properties and excitation modes. After a brief review of confining aspects, the chiral breaking/restoration will be discussed. We argue that the strong infrared correlations induce the chiral spiral, i.e., the spatial modulation of the chiral condensate which breaks the chiral symmetry locally but restore it globally. The effective dimensional reduction takes place, allowing us to analyzing the system as 2D model in which several exact results can be explicitly derived. We also discuss the excitation spectra, both mesonic and baryonic ones, on the chiral spiral. (author)

  16. A Paradigm Shift: Supply Chain Collaboration and Competition in and between Europe’s Chemical Clusters

    NARCIS (Netherlands)

    L.N. van Wassenhove (Luk); B. Lebreton (Baptiste); P. Letizia (Paolo)

    2007-01-01

    textabstractWith the attention of the chemical industry focused on exploiting the low cost feedstocks in the Middle East and the growth markets of Brazil, Russia, India, China and South East Asia, this report provides a timely reminder to policy makers, chemical companies and logistics service

  17. Chemical shift of Mn and Cr K-edges in X-ray absorption ...

    Indian Academy of Sciences (India)

    ... 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.

  18. 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.

  19. Are spiral galaxies heavy smokers?

    International Nuclear Information System (INIS)

    Davies, J.; Disney, M.; Phillipps, S

    1990-01-01

    The dustiness of spiral galaxies is discussed. Starburst galaxies and the shortage of truly bright spiral galaxies is cited as evidence that spiral galaxies are far dustier than has been thought. The possibility is considered that the dust may be hiding missing mass

  20. Spiraling into Transformative Learning

    Science.gov (United States)

    Cranton, Patricia

    2010-01-01

    This article explores how technical and vocational learning may spiral into transformative learning. Transformative learning theory is reviewed and the learning tasks of critical theory are used to integrate various approaches to transformative learning. With this as a foundation, the article explores how transformative learning can be fostered in…

  1. Archimedean Voronoi spiral tilings

    Science.gov (United States)

    Yamagishi, Yoshikazu; Sushida, Takamichi

    2018-01-01

    We study the transition of the number of spirals (called parastichy in the theory of phyllotaxis) within a Voronoi tiling for Archimedean spiral lattices. The transition of local parastichy numbers within a tiling is regarded as a transition at the base site point in a continuous family of tilings. This gives a natural description of the quasiperiodic structure of the grain boundaries. It is proved that the number of tiles in the grain boundaries are denominators of rational approximations of the argument (called the divergence angle) of the generator. The local parastichy numbers are non-decreasing functions of the plastochron parameter. The bifurcation diagram of local parastichy numbers has a Farey tree structure. We also prove Richards’ formula of spiral phyllotaxis in the case of Archimedean Voronoi spiral tilings, and show that, if the divergence angle is a quadratic irrational number, then the shapes of tiles in the grain boundaries are close to rectangles. If the divergence angle is linearly equivalent to the golden section, then the shape of tiles in the grain boundaries is close to square.

  2. Properties of spiral resonators

    International Nuclear Information System (INIS)

    Haeuser, J.

    1989-10-01

    The present thesis deals with the calculation and the study of the application possibilities of single and double spiral resonators. The main aim was the development and the construction of reliable and effective high-power spiral resonators for the UNILAC of the GSI in Darmstadt and the H - -injector for the storage ring HERA of DESY in Hamburg. After the presentation of the construction and the properties of spiral resonators and their description by oscillating-circuit models the theoretical foundations of the bunching are presented and some examples of a rebuncher and debuncher and their influence on the longitudinal particle dynamics are shown. After the description of the characteristic accelerator quantities by means of an oscillating-circuit model and the theory of an inhomogeneous λ/4 line it is shown, how the resonance frequency and the efficiency of single and double spiral resonators can be calculated from the geometrical quantities of the structure. In the following the dependence of the maximal reachable resonator voltage in dependence on the gap width and the surface of the drift tubes is studied. Furthermore the high-power resonators are presented, which were built for the different applications for the GSI in Darmstadt, DESY in Hamburg, and for the FOM Institute in Amsterdam. (orig./HSI) [de

  3. 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.

  4. Bidirectional shifts of TRPM8 channel gating by temperature and chemical agents modulate the cold sensitivity of mammalian thermoreceptors.

    Science.gov (United States)

    Mälkiä, Annika; Madrid, Rodolfo; Meseguer, Victor; de la Peña, Elvira; Valero, María; Belmonte, Carlos; Viana, Félix

    2007-05-15

    TRPM8, a member of the melastatin subfamily of transient receptor potential (TRP) cation channels, is activated by voltage, low temperatures and cooling compounds. These properties and its restricted expression to small sensory neurons have made it the ion channel with the most advocated role in cold transduction. Recent work suggests that activation of TRPM8 by cold and menthol takes place through shifts in its voltage-activation curve, which cause the channel to open at physiological membrane potentials. By contrast, little is known about the actions of inhibitors on the function of TRPM8. We investigated the chemical and thermal modulation of TRPM8 in transfected HEK293 cells and in cold-sensitive primary sensory neurons. We show that cold-evoked TRPM8 responses are effectively suppressed by inhibitor compounds SKF96365, 4-(3-chloro-pyridin-2-yl)-piperazine-1-carboxylic acid (4-tert-butyl-phenyl)-amide (BCTC) and 1,10-phenanthroline. These antagonists exert their effect by shifting the voltage dependence of TRPM8 activation towards more positive potentials. An opposite shift towards more negative potentials is achieved by the agonist menthol. Functionally, the bidirectional shift in channel gating translates into a change in the apparent temperature threshold of TRPM8-expressing cells. Accordingly, in the presence of the antagonist compounds, the apparent response-threshold temperature of TRPM8 is displaced towards colder temperatures, whereas menthol sensitizes the response, shifting the threshold in the opposite direction. Co-application of agonists and antagonists produces predictable cancellation of these effects, suggesting the convergence on a common molecular process. The potential for half maximal activation of TRPM8 activation by cold was approximately 140 mV more negative in native channels compared to recombinant channels, with a much higher open probability at negative membrane potentials in the former. In functional terms, this difference translates

  5. Chemical Shift Artifact on Steady-State MRI Sequences for Detection of Vesical Wall Invasion in Placenta Percreta.

    Science.gov (United States)

    Kumar, Ishan; Verma, Ashish; Jain, Shivi; Jain, Madhu; Shukla, R C; Srivastava, Arvind

    2016-04-01

    Antenatal diagnosis of the invasiveness of a placenta percreta helps in planning the surgical approach, reducing blood loss and morbidity. Doppler sonography is the mainstay diagnostic modality with a sensitivity of 80-95 %. With the advent of high magnetic field MRI techniques, there has been recent interest in evaluation of placenta by MRI. On an extensive PUBMED search, we could not find any citations describing imaging, ultrasound, or MRI features to evaluate vesical wall invasion by placenta percreta. We attempt to evaluate transmyometrial vesical wall invasion by placenta percreta using chemical shift artifact as a marker of intact bladder-myometrial interface on steady-state MRI sequences. This is a prospective observational study, conducted at a university hospital. We have compiled clinico-radiological criteria for diagnosis of invasive placentae based on the existing body of evidences, in four patients. We further go on to analyze a specific proposed sign on a newly introduced MR imaging sequence i.e., loss of chemical shift artifact (India ink line) on steady-state GRE sequence (TrueFISP), to diagnose transmyometrial vesical invasion in placenta percreta. Though the sample size is small, the sensitivity, specificity, positive, and negative predictive value of the proposed sign for the purpose was 100 %. Loss of chemical shift artifact (India ink line) on steady-state GRE sequences at the vesico-myometrial junction in case of invasive placentae confirms vesical wall invasion, a prospective diagnoses of which can help in planning the surgical protocol and preventing potentially fatal blood loss.

  6. 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

    compared to single voxel methods. In the present study, the optimal voxel size is calculated from segmented human brain data and accompanying field maps. The optimal voxel size is found to be approximately 8 cc, but a wide range of values, 4-64 cc, can be chosen with little increase in estimated......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...

  7. Drift and breakup of spiral waves in reaction–diffusion–mechanics systems

    OpenAIRE

    Panfilov, A. V.; Keldermann, R. H.; Nash, M. P.

    2007-01-01

    Rotating spiral waves organize excitation in various biological, physical, and chemical systems. They underpin a variety of important phenomena, such as cardiac arrhythmias, morphogenesis processes, and spatial patterns in chemical reactions. Important insights into spiral wave dynamics have been obtained from theoretical studies of the reaction–diffusion (RD) partial differential equations. However, most of these studies have ignored the fact that spiral wave rotation is often accompanied by...

  8. Folding of small proteins by Monte Carlo simulations with chemical shift restraints without the use of molecular fragment replacement or structural homology.

    Science.gov (United States)

    Robustelli, Paul; Cavalli, Andrea; Dobson, Christopher M; Vendruscolo, Michele; Salvatella, Xavier

    2009-06-04

    It has recently been shown that protein structures can be determined from nuclear magnetic resonance (NMR) chemical shifts using a molecular fragment replacement strategy. In these approaches, structural motifs are selected from existing protein structures on the basis of chemical shift and sequence homology and assembled to generate new structures. Here, we demonstrate that it is also possible to determine structures of proteins by directly incorporating experimental NMR chemical shifts as structural restraints in conformational searches, without the use of structural homology and molecular fragment replacement. In this approach, a protein is folded from an extended conformation to its native state using a simulated annealing procedure that minimizes an energy function that combines a standard force field with a term that penalizes the differences between experimental and calculated chemical shifts. We provide an initial demonstration of this procedure by determining the structure of two small proteins, with alpha and beta folds, respectively.

  9. Chemical shift of U L3 edges in different uranium compounds ...

    Indian Academy of Sciences (India)

    Administrator

    same oxidation state of the metal ion, its X-ray absorption edge may appear at different energies in different materi- als, depending on the nature of ligands attached to the metal ion, coordination number, covalent character of the bond, electronegativity of the anion or in other words the chemical environment of the metal ion.

  10. Chemical shift of neutron resonances and some ideas on neutron resonances and scattering theory

    International Nuclear Information System (INIS)

    Ignatovich, V.K.; )

    2002-01-01

    The dependence of positions of neutron resonances in nuclei in condensed matter on chemical environment is considered. A possibility of theoretical description of neutron resonances, different from R-matrix theory is investigated. Some contradictions of standard scattering theory are discussed and a new approach without these contradictions is formulated [ru

  11. NMR chemical shift and J coupling parameterization and quantum mechanical reference spectrum simulation for selected nerve agent degradation products in aqueous conditions.

    Science.gov (United States)

    Koskela, Harri; Anđelković, Boban

    2017-10-01

    The spectral parameters of selected nerve agent degradation products relevant to the Chemical Weapons Convention, namely, ethyl methylphosphonate, isopropyl methylphosphonate, pinacolyl methylphosphonate and methylphosphonic acid, were studied in wide range of pH conditions and selected temperatures. The pH and temperature dependence of chemical shifts and J couplings was parameterized using Henderson-Hasselbalch-based functions. The obtained parameters allowed calculation of precise chemical shifts and J coupling constants in arbitrary pH conditions and typical measurement temperatures, thus facilitating quantum mechanical simulation of reference spectra in the chosen magnetic field strength for chemical verification. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

  12. Theory of spiral structure

    International Nuclear Information System (INIS)

    Lin, C.C.

    1977-01-01

    The density wave theory of galactic spirals has now developed into a form suitable for consideration by experts in Applied Mechanics. On the one hand, comparison of theoretical deductions with observational data has convinced astrophysicists of the validity of the basic physical picture and the calculated results. On the other hand, the dynamical problems of a stellar system, such as those concerning the origin of spiral structure in galaxies, have not been completely solved. This paper reviews the current status of such developments, including a brief summary of comparison with observations. A particularly important mechanism, currently called the mechanism of energy exchange, is described in some detail. The mathematical problems and the physical processes involved are similar to those occurring in certain instability mechanisms in the 'magnetic bottle' designed for plasma containment. Speculations are given on the future developments of the theory and on observational programs. (Auth.)

  13. Spiral 2 workshop

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2004-07-01

    The accelerator and experimental facilities at GANIL will be transformed over the next 5-10 years. The centerpiece of the additions to the accelerator complex will be Spiral-2. This is the first phase of a new radioactive beam facility based on the ISOL principle. The main aim of Spiral-2 will be to produce intense, high quality beams of neutron-rich nuclei created in neutron-induced fission of heavy elements and accelerated by the existing CIME cyclotron. The principal aims of this workshop will be a) to publicize the new facilities, b) to discuss and define the science which might be carried out with them, c) to discuss the instrumentation and infrastructure required to exploit the new facilities and d) to help form collaborations of scientists wishing to design and construct the equipment needed to undertake the science programme. This document gathers most of the slides presented in the workshop.

  14. Velocity encoding with the slice select refocusing gradient for faster imaging and reduced chemical shift-induced phase errors.

    Science.gov (United States)

    Middione, Matthew J; Thompson, Richard B; Ennis, Daniel B

    2014-06-01

    To investigate a novel phase-contrast MRI velocity-encoding technique for faster imaging and reduced chemical shift-induced phase errors. Velocity encoding with the slice select refocusing gradient achieves the target gradient moment by time shifting the refocusing gradient, which enables the use of the minimum in-phase echo time (TE) for faster imaging and reduced chemical shift-induced phase errors. Net forward flow was compared in 10 healthy subjects (N = 10) within the ascending aorta (aAo), main pulmonary artery (PA), and right/left pulmonary arteries (RPA/LPA) using conventional flow compensated and flow encoded (401 Hz/px and TE = 3.08 ms) and slice select refocused gradient velocity encoding (814 Hz/px and TE = 2.46 ms) at 3 T. Improved net forward flow agreement was measured across all vessels for slice select refocused gradient compared to flow compensated and flow encoded: aAo vs. PA (1.7% ± 1.9% vs. 5.8% ± 2.8%, P = 0.002), aAo vs. RPA + LPA (2.1% ± 1.7% vs. 6.0% ± 4.3%, P = 0.03), and PA vs. RPA + LPA (2.9% ± 2.1% vs. 6.1% ± 6.3%, P = 0.04), while increasing temporal resolution (35%) and signal-to-noise ratio (33%). Slice select refocused gradient phase-contrast MRI with a high receiver bandwidth and minimum in-phase TE provides more accurate and less variable flow measurements through the reduction of chemical shift-induced phase errors and a reduced TE/repetition time, which can be used to increase the temporal/spatial resolution and/or reduce breath hold durations. Copyright © 2013 Wiley Periodicals, Inc.

  15. SHIFTING WEED COMPOSITIONS AND BIOMASS PRODUCTION IN SWEET CORN FIELD TREATED WITH ORGANIC COMPOSTS AND CHEMICAL WEED CONTROLS

    Directory of Open Access Journals (Sweden)

    Marulak Simarmata

    2015-10-01

    Full Text Available The objectives of the research were to study the shift of weed compositions in sweet corn field treated with organic compost and chemical weed controls and to compare the effect of treatment combinations on weed growth, weed biomass and sweet corn biomass. The research was conducted in Bengkulu, Indonesia, from April to July 2014. Results showed that the number of weed species decreased after the trials from 14 to 13. There was a shift in weed compositions because 5 species of weeds did not emerge after the trials, but 4 new species were found. Chemical weed control used a herbiside mixture of atrazine and mesotrione applied during postemergence was the most effective method to control weeds, which was observed on decreased weed emergence and weed biomass down to 22.33 and 25.00 percent of control, respectively. Subsequently, biomass production of sweet corn increased up to 195.64 percent at the same trials. Biomass of weeds and sweet corn were also affected by the organic composts. Weed biomass was inhibited by treatment of composted empty fruith bunches of oil palm, whereas significantly increased of sweet corn biomass were observed in the plots of organic manure.

  16. 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.

  17. NMR Chemical Shift of a Helium Atom as a Probe for Electronic Structure of FH, F-, (FHF)-, and FH2.

    Science.gov (United States)

    Tupikina, E Yu; Efimova, A A; Denisov, G S; Tolstoy, P M

    2017-12-21

    In this work, we present the first results of outer electronic shell visualization by using a 3 He atom as a probe particle. As model objects we have chosen F - , FH, and FH 2 + species, as well as the hydrogen-bonded complex FH···F - at various H···F - distances (3.0, 2.5, 2.0, and 1.5 Å and equilibrium at ca. 1.14 Å). The interaction energy of investigated objects with helium atom (CCSD/aug-cc-pVTZ) and helium atom chemical shift (B3LYP/pcS-2) surfaces were calculated, and their topological analysis was performed. For comparison, the results of standard quantum mechanical approaches to electronic shell visualization were presented (ESP, ELF, ED, ∇ 2 ED). We show that the Laplacian of helium chemical shift, ∇ 2 δ He , is sensitive to fluorine atom lone pair localization regions, and it can be used for the visualization of the outer electronic shell, which could be used to evaluate the proton accepting ability. The sensitivity of ∇ 2 δ He to lone pairs is preserved at distances as large as 2.0-2.5 Å from the fluorine nucleus (in comparison with the distance to ESP minima, located at 1.0-1.5 Å or maxima of ELF, which are as close as 0.6 Å to the fluorine nucleus).

  18. Localized in vivo 1H spectroscopy and chemical shift imaging of the bone marrow in leukemic patients

    International Nuclear Information System (INIS)

    Bongers, H.; Schick, F.; Skalej, M.; Jung, W.I.; Einsele, H.

    1992-01-01

    Six healthy volunteers, ten patients with acute leukemia, one patient with hypersplenia and two with bone marrow carcinosis were studied. Nine patients with leukemia were restudied during chemotherapy. A double spin echo localization method, implemented on a 1.5 T whole body unit was used for 1 H magnetic resonance spectroscopy (MRS). A cubic (13 mm) 3 voxel was chosen in a midlumbar vertebra. For chemical shift imaging (CSI) the SENEX sequence was used. We recorded fat and water images in a representative midsagittal plane. Patients with acute leukemia and hypercellular bone marrow showed a severe reduction or loss of the bone marrow fat signal and an increased water signal. Water T1 increased during therapy in three patients. The bone marrow fat reappeared in the spectra and chemical shift images within 2 or 3 weeks in responders and remained unchanged or reappeared later in non-responders. A normal fat signal could be detected in leukemic patients without hypercellular bone marrow. Specificity was missing for 1 H MRS and CSI; marrow carcinosis and benign stimulation (hypersplenia) could not be separated from leukemia. In clinical routine, CSI may have advantages over 1 H MRS, because a large anatomic field can be examined. Inhomogeneous fat signal distributions can be detected and were seen in several cases during therapy. 1 H MRS and CSI allow non-invasive therapy monitoring of leukemic patients and might be of prognostic value. (orig.)

  19. Calculation of fluorine chemical shift tensors for the interpretation of oriented (19)F-NMR spectra of gramicidin A in membranes.

    Science.gov (United States)

    Sternberg, Ulrich; Klipfel, Marco; Grage, Stephan L; Witter, Raiker; Ulrich, Anne S

    2009-08-28

    A semi-empirical method for the prediction of chemical shifts, based on bond polarization theory, has recently been introduced for (13)C. Here, we extended this approach to calculate the (19)F chemical shift tensors of fluorine bound to aromatic rings and in aliphatic CF(3) groups. For the necessary parametrization, ab initio chemical shift calculations were performed at the MP2 level for a set of fluorinated molecules including tryptophan. The bond polarization parameters obtained were used to calculate the (19)F chemical shift tensors for several crystalline molecules, and to reference the calculated values on a chemical shift scale relative to CFCl(3). As a first biophysical application, we examined the distribution of conformations of a (19)F-labeled tryptophan side chain in the membrane-bound ion channel peptide, gramicidin A. The fluorine chemical shift tensors were calculated from snapshots of a molecular dynamics simulation employing the (19)F-parametrized bond polarization theory. In this MD simulation, published (2)H quadrupolar and (15)N-(1)H dipolar couplings of the indole ring were used as orientational constraints to determine the conformational distribution of the 5F-Trp(13) side chain. These conformations were then used to interpret the spectra of (19)F-labeled gramicidin A in fluid and gel phase lipid bilayers.

  20. Demystifying fluorine chemical shifts: electronic structure calculations address origins of seemingly anomalous (19)F-NMR spectra of fluorohistidine isomers and analogues.

    Science.gov (United States)

    Kasireddy, Chandana; Bann, James G; Mitchell-Koch, Katie R

    2015-11-11

    Fluorine NMR spectroscopy is a powerful tool for studying biomolecular structure, dynamics, and ligand binding, yet the origins of (19)F chemical shifts are not well understood. Herein, we use electronic structure calculations to describe the changes in (19)F chemical shifts of 2F- and 4F-histidine/(5-methyl)-imidazole upon acid titration. While the protonation of the 2F species results in a deshielded chemical shift, protonation of the 4F isomer results in an opposite, shielded chemical shift. The deshielding of 2F-histidine/(5-methyl)-imidazole upon protonation can be rationalized by concomitant decreases in charge density on fluorine and a reduced dipole moment. These correlations do not hold for 4F-histidine/(5-methyl)-imidazole, however. Molecular orbital calculations reveal that for the 4F species, there are no lone pair electrons on the fluorine until protonation. Analysis of a series of 4F-imidazole analogues, all with delocalized fluorine electron density, indicates that the deshielding of (19)F chemical shifts through substituent effects correlates with increased C-F bond polarity. In summary, the delocalization of fluorine electrons in the neutral 4F species, with gain of a lone pair upon protonation may help explain the difficulty in developing a predictive framework for fluorine chemical shifts. Ideas debated by chemists over 40 years ago, regarding fluorine's complex electronic effects, are shown to have relevance for understanding and predicting fluorine NMR spectra.

  1. Demystifying fluorine chemical shifts: Electronic structure calculations address origins of seemingly anomalous 19F-NMR spectra of fluorohistidine isomers and analogues

    Science.gov (United States)

    Kasireddy, Chandana; Bann, James G.

    2015-01-01

    Fluorine NMR spectroscopy is a powerful tool for studying biomolecular structure, dynamics, and ligand binding, yet the origins of 19F chemical shifts are not well understood. Herein, we use electronic structure calculations to describe the changes in 19F chemical shifts of 2F- and 4F-histidine/(5-methyl)-imidazole upon acid titration. While the protonation of the 2F species results in a deshielded chemical shift, protonation of the 4F results in an opposite, shielded chemical shift. The deshielding of 2F-histidine/(5-methyl)-imidazole upon protonation can be rationalized by concomitant decreases in charge density on fluorine and a reduced dipole moment. These correlations do not hold for 4F-histidine/(5-methyl)-imidazole, however. Molecular orbital calculations reveal that for the 4F species, there are no lone pair electrons on the fluorine until protonation. Analysis of a series of 4F-imidazole analogues, all with delocalized fluorine electron density, indicates that the deshielding of 19F chemical shifts through substituent effects correlates with increased C-F bond polarity. In summary, the delocalization of fluorine electrons in the neutral 4F species, with gain of a lone pair upon protonation may help explain the difficulty in developing a predictive framework for fluorine chemical shifts. Ideas debated by chemists over 40 years ago, regarding fluorine's complex electronic effects, are shown to have relevance for understanding and predicting fluorine NMR spectra. PMID:26524669

  2. 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

  3. Linking phylogenetic and functional diversity to nutrient spiraling in microbial mats from Lower Kane Cave (USA).

    Science.gov (United States)

    Engel, Annette Summers; Meisinger, Daniela B; Porter, Megan L; Payn, Robert A; Schmid, Michael; Stern, Libby A; Schleifer, K H; Lee, Natuschka M

    2010-01-01

    Microbial mats in sulfidic cave streams offer unique opportunities to study redox-based biogeochemical nutrient cycles. Previous work from Lower Kane Cave, Wyoming, USA, focused on the aerobic portion of microbial mats, dominated by putative chemolithoautotrophic, sulfur-oxidizing groups within the Epsilonproteobacteria and Gammaproteobacteria. To evaluate nutrient cycling and turnover within the whole mat system, a multidisciplinary strategy was used to characterize the anaerobic portion of the mats, including application of the full-cycle rRNA approach, the most probable number method, and geochemical and isotopic analyses. Seventeen major taxonomic bacterial groups and one archaeal group were retrieved from the anaerobic portions of the mats, dominated by Deltaproteobacteria and uncultured members of the Chloroflexi phylum. A nutrient spiraling model was applied to evaluate upstream to downstream changes in microbial diversity based on carbon and sulfur nutrient concentrations. Variability in dissolved sulfide concentrations was attributed to changes in the abundance of sulfide-oxidizing microbial groups and shifts in the occurrence and abundance of sulfate-reducing microbes. Gradients in carbon and sulfur isotopic composition indicated that released and recycled byproduct compounds from upstream microbial activities were incorporated by downstream communities. On the basis of the type of available chemical energy, the variability of nutrient species in a spiraling model may explain observed differences in microbial taxonomic affiliations and metabolic functions, thereby spatially linking microbial diversity to nutrient spiraling in the cave stream ecosystem.

  4. The generation of a complete spiral spot and multi split rings by focusing three circularly polarized vortex beams

    Science.gov (United States)

    Chen, Jiannong; Gao, Xiumin; Zhu, Linwei; Xu, Qinfeng; Ma, Wangzi

    2014-05-01

    We demonstrate that a complete right-handed or left-handed spiral-shaped focus can be created by focusing circularly polarized and three spatially shifted vortex beams through high numerical objective. By dividing the back aperture into multi annular zones and applying an additional phase term, the multi focal spots aligned along z axis of individual three dimensional focal shapes can be generated. The spiral shaped focus provides a pathway of manipulating the micro-particles in a curved trajectory and opens up a possibility of measuring mechanical torque of biological large molecules such as DNA by chemically binding one end on the cover-glass. The multi focal spots aligned along the z axis can eliminate the need of z axis scanning in the direct laser writing fabrication of some metamaterials which is composed of three-dimensional array of specific shapes of building blocks.

  5. Spirality: A Noval Way to Measure Spiral Arm Pitch Angle

    Science.gov (United States)

    Shields, Douglas W.; Boe, Benjamin; Henderson, Casey L.; Hartley, Matthew; Davis, Benjamin L.; Pour Imani, Hamed; Kennefick, Daniel; Kennefick, Julia D.

    2015-01-01

    We present the MATLAB code Spirality, a novel method for measuring spiral arm pitch angles by fitting galaxy images to spiral templates of known pitch. For a given pitch angle template, the mean pixel value is found along each of typically 1000 spiral axes. The fitting function, which shows a local maximum at the best-fit pitch angle, is the variance of these means. Error bars are found by varying the inner radius of the measurement annulus and finding the standard deviation of the best-fit pitches. Computation time is typically on the order of 2 minutes per galaxy, assuming at least 8 GB of working memory. We tested the code using 128 synthetic spiral images of known pitch. These spirals varied in the number of spiral arms, pitch angle, degree of logarithmicity, radius, SNR, inclination angle, bar length, and bulge radius. A correct result is defined as a result that matches the true pitch within the error bars, with error bars no greater than ±7°. For the non-logarithmic spiral sample, the correct answer is similarly defined, with the mean pitch as function of radius in place of the true pitch. For all synthetic spirals, correct results were obtained so long as SNR > 0.25, the bar length was no more than 60% of the spiral's diameter (when the bar was included in the measurement), the input center of the spiral was no more than 6% of the spiral radius away from the true center, and the inclination angle was no more than 30°. The synthetic spirals were not deprojected prior to measurement. The code produced the correct result for all barred spirals when the measurement annulus was placed outside the bar. Additionally, we compared the code's results against 2DFFT results for 203 visually selected spiral galaxies in GOODS North and South. Among the entire sample, Spirality's error bars overlapped 2DFFT's error bars 64% of the time. For those galaxies in which Source code is available by email request from the primary author.

  6. Chemical Shifts of the Carbohydrate Binding Domain of Galectin-3 from Magic Angle Spinning NMR and Hybrid Quantum Mechanics/Molecular Mechanics Calculations.

    Science.gov (United States)

    Kraus, Jodi; Gupta, Rupal; Yehl, Jenna; Lu, Manman; Case, David A; Gronenborn, Angela M; Akke, Mikael; Polenova, Tatyana

    2018-03-22

    Magic angle spinning NMR spectroscopy is uniquely suited to probe the structure and dynamics of insoluble proteins and protein assemblies at atomic resolution, with NMR chemical shifts containing rich information about biomolecular structure. Access to this information, however, is problematic, since accurate quantum mechanical calculation of chemical shifts in proteins remains challenging, particularly for 15 N H . Here we report on isotropic chemical shift predictions for the carbohydrate recognition domain of microcrystalline galectin-3, obtained from using hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, implemented using an automated fragmentation approach, and using very high resolution (0.86 Å lactose-bound and 1.25 Å apo form) X-ray crystal structures. The resolution of the X-ray crystal structure used as an input into the AF-NMR program did not affect the accuracy of the chemical shift calculations to any significant extent. Excellent agreement between experimental and computed shifts is obtained for 13 C α , while larger scatter is observed for 15 N H chemical shifts, which are influenced to a greater extent by electrostatic interactions, hydrogen bonding, and solvation.

  7. Band-notched spiral antenna

    Energy Technology Data Exchange (ETDEWEB)

    Jeon, Jae; Chang, John

    2018-03-13

    A band-notched spiral antenna having one or more spiral arms extending from a radially inner end to a radially outer end for transmitting or receiving electromagnetic radiation over a frequency range, and one or more resonance structures positioned adjacent one or more segments of the spiral arm associated with a notch frequency band or bands of the frequency range so as to resonate and suppress the transmission or reception of electromagnetic radiation over said notch frequency band or bands.

  8. Three phase spiral liver Scanning

    International Nuclear Information System (INIS)

    Kanyanja, T.A.

    2006-01-01

    The ability to perform rapid back-to-back spiral acquisitions is an important recent technical advantage of spiral CT. this allows imaging of the upper abdomen (liver) during peak arterial enhancement (arterial phase) and during peak hepatic parenchymal enhancement (portal venous phase). Breatheld spiral CT has completely replaced dynamic incremental CT for evaluation of the liver. in selected patients with hyper vascular metastasis (hepatoma, neuroendocrine tumors, renal cell carcinoma, etc.) a biphasic examination is performed with one spiral acquisition obtained during the hepatic arterial phase and a second acquisition during the portal venous phase

  9. The subtropical nutrient spiral

    Science.gov (United States)

    Jenkins, William J.; Doney, Scott C.

    2003-12-01

    We present an extended series of observations and more comprehensive analysis of a tracer-based measure of new production in the Sargasso Sea near Bermuda using the 3He flux gauge technique. The estimated annually averaged nitrate flux of 0.84 ± 0.26 mol m-2 yr-1 constitutes only that nitrate physically transported to the euphotic zone, not nitrogen from biological sources (e.g., nitrogen fixation or zooplankton migration). We show that the flux estimate is quantitatively consistent with other observations, including decade timescale evolution of the 3H + 3He inventory in the main thermocline and export production estimates. However, we argue that the flux cannot be supplied in the long term by local diapycnal or isopycnal processes. These considerations lead us to propose a three-dimensional pathway whereby nutrients remineralized within the main thermocline are returned to the seasonally accessible layers within the subtropical gyre. We describe this mechanism, which we call "the nutrient spiral," as a sequence of steps where (1) nutrient-rich thermocline waters are entrained into the Gulf Stream, (2) enhanced diapycnal mixing moves nutrients upward onto lighter densities, (3) detrainment and enhanced isopycnal mixing injects these waters into the seasonally accessible layer of the gyre recirculation region, and (4) the nutrients become available to biota via eddy heaving and wintertime convection. The spiral is closed when nutrients are utilized, exported, and then remineralized within the thermocline. We present evidence regarding the characteristics of the spiral and discuss some implications of its operation within the biogeochemical cycle of the subtropical ocean.

  10. Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

    Science.gov (United States)

    De Souza, Leonardo A.; Tavares, Wagner M. G.; Lopes, Ana Paula M.; Soeiro, Malucia M.; De Almeida, Wagner B.

    2017-05-01

    In this work, we showed that comparison between experimental and theoretical 1H NMR chemical shift patterns, calculated using Density Functional Theory (DFT), can be used for the prediction of molecular structure of flavonoids in solution, what is experimentally accessible for gas phase (electron diffraction methods) and solid samples (X-ray diffraction). The best match between B3LYP/6-31G(d,p)-PCM 1H NMR calculations for B ring rotated structures and experimental spectra can provide information on the conformation adopted by polyphenols in solution (usually DMSO-d6, acetone-d6 as solvents), which may differ from solid state and gas phase observed structures, and also DFT optimized geometry in the vacuum.

  11. Chemical shift assignments of RHE_RS02845, a NTF2-like domain-containing protein from Rhizobium etli.

    Science.gov (United States)

    Li, Tao; Li, Shuangli; Liang, Chunjie; Zhu, Jiang; Liu, Maili; Yang, Yunhuang

    2018-03-23

    The nuclear transport factor 2 (NTF2) like superfamily includes members of the NTF2 family, delta-5-3-ketosteroid isomerases, and the beta subunit of ring hydroxygenases. This family plays important roles in both eukaryotic and prokaryotic cells, and is taken as a classic example of divergent evolution because proteins in this family exhibit diverse biological functions, although share common structural features. We cloned the gene RHE_RS02845 encoding a predicted NTF2-like domain-containing protein in Rhizobium etli, and prepared U- 13 C/ 15 N-labeled protein samples for its three-dimensional NMR structural determination. Here, chemical shift assignments for both backbone and side-chain atoms are reported, which is prerequisite for further structural calculation and functional research using NMR spectroscopy.

  12. 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...... 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...... 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....

  13. Quantitative evaluation of vertebral marrow adipose tissue in postmenopausal female using MRI chemical shift-based water–fat separation

    International Nuclear Information System (INIS)

    Li, G.-W.; Xu, Z.; Chen, Q.-W.; Tian, Y.-N.; Wang, X.-Y.; Zhou, L.; Chang, S.-X.

    2014-01-01

    Aim: To investigate the feasibility of assessing vertebral marrow adipose tissue using a magnetic resonance imaging (MRI) chemical shift-based water–fat separation technique at 3 T. Material and methods: A modified Dixon technique was performed to obtain the vertebral marrow fat fraction (FF) in a study of 58 postmenopausal females (age range 49.2–77.4 years), including 24 normal bone density, 19 osteopaenia, and 15 osteoporosis as documented with dual-energy X-ray absorptiometry. The reliability of FF measurements performed by two radiologists independently was evaluated with the intraclass correlation coefficient (ICC). Ten participants were scanned twice to assess the reproducibility of FF measurements. FF values were compared between each vertebral level and between groups. Results: The mean coefficient of variation of FF measurements was 2.1%. According to the ICC, the measurements were reliable (ICC = 0.900 for normal bone density, ICC = 0.937 for osteopaenia and ICC = 0.909 for osteoporosis, p < 0.001 for all). There was an inverse association between mean FF at L1–L4 vertebrae and lumbar spine BMD (r = −0.459, p = 0.006), which remained significant even after controlling for confounders (age, height, and body weight). FF values at different vertebral levels were significantly correlated to each other (r = 0.703–0.921, p < 0.05 for all). There was a general trend toward increased marrow adiposity for more inferior vertebral bodies. Patients with osteopaenia and osteoporosis had a higher marrow fat content compared with normal bone mass after adjusting for confounders, although no significant differences in each vertebral level and average marrow fat content were found between the osteopaenia and osteoporosis groups. Conclusion: Chemical shift-based water–fat separation enables the quantitation of vertebral marrow adiposity with excellent reproducibility, which appears to be a useful method to provide complementary information to osteoporosis

  14. Chemical shifts as a novel measure of interactions between two binding sites of symmetric dialkyldimethylammonium bromides to {alpha}-cyclodextrin

    Energy Technology Data Exchange (ETDEWEB)

    Funasaki, Noriaki [Department of Physical Chemistry, Faculty of Pharmaceutical Sciences, 21st Century COE Program, Kyoto Pharmaceutical University, Misasagi, Yamashina-ku, Kyoto 607-8414 (Japan)]. E-mail: funasaki@mb.kyoto-phu.ac.jp; Ishikawa, Seiji [Department of Physical Chemistry, Faculty of Pharmaceutical Sciences, 21st Century COE Program, Kyoto Pharmaceutical University, Misasagi, Yamashina-ku, Kyoto 607-8414 (Japan); Hirota, Shun [Department of Physical Chemistry, Faculty of Pharmaceutical Sciences, 21st Century COE Program, Kyoto Pharmaceutical University, Misasagi, Yamashina-ku, Kyoto 607-8414 (Japan); PRESTO, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012 (Japan)

    2006-01-12

    Complex formation of {alpha}-cyclodextrin ({alpha}-CD) with decyltrimethylammonium (DeTAB), N,N-dioctyldimethylammonium (DOAB), and N,N-didecyldimethylammonium bromides (DDeAB) was investigated by proton NMR spectroscopy. Analysis of chemical shifts yielded macroscopic 1:1 and 1:2 binding constants (K {sub 1} and K {sub 2}) and chemical shift differences ({delta}{delta} {sub SD} and {delta}{delta} {sub SD2}) for the 1:1 and 1:2 complexes of DeTAB, DOAB, and DDeAB with {alpha}-CD. The K {sub 1} and K {sub 2} values of DDeAB were quantitatively explained on the basis of the assumption that the microscopic 1:1 binding constant of DDeAB is identical to the observed K {sub 1} value of DeTAB. The K {sub 2} value of DDeAB was also explained in terms of its observed K {sub 1} value and the independent binding of two alkyl chains. Furthermore, the {delta}{delta} {sub SD} and {delta}{delta} {sub SD2} values for protons of DDeAB and {alpha}-CD were quantitatively explained on the basis of the assumption that the geometry of the decyl group of DDeAB in an {alpha}-CD cavity is identical to that of DeTAB. The {delta}{delta} {sub SD} value was also explicable on the basis of the same geometric assumption and the observed {delta}{delta} {sub SD2} value for this system. Similar results were obtained for the 1:1 and 1:2 DOAB-{alpha}-CD complexes.

  15. Utility of chemical shift and diffusion-weighted imaging in characterization of hyperattenuating adrenal lesions at 3.0T

    International Nuclear Information System (INIS)

    Song, Jiqing; Zhang, Chengqi; Liu, Qingwei; Yu, Taifei; Jiang, Xuemei; Xia, Qinghua; Zhang, Yinan; Sequeiros, Roberto Blanco

    2012-01-01

    Objective: The purpose of our study was to evaluate the value of chemical shift imaging (CSI) and diffusion weighted imaging (DWI) at 3.0 T MRI in adrenal hyperattenuating lesions. Methods: Fifty-one hyperattenuating adrenal lesions in 40 patients were evaluated. Signal intensity index (SII), adrenal to spleen ratio (ASR) and apparent diffusion coefficient (ADC) were used as quantitative analysis parameters. Results: The mean SII, ASR and ADC values were: benign pheochromocytomas (n = 22), 7.04%; 0.96, 1.15 × 10 −3 mm 2 /s; lipid-poor adenomas (n = 18), 33.77%, 0.71, 1.07 × 10 −3 mm 2 /s; malignant tumors (n = 7), 11.24%; 1.00; 0.92 × 10 −3 mm 2 /s. There were significant differences between the lipid-poor adenomas and nonadenomas for SII and ASR, and there were significant differences between the benign and the malignant tumor ADC values. The optimal diagnostic threshold point of SII and ASR for lipid-poor adenomas was 11.96%, 0.83, the sensitivity and specificity were 88.9%, 97.5% and 97%, 83.3%. The optimal diagnostic threshold point of ADC value for benign lesions and malignant tumors was 1.04 × 10 −3 mm 2 /s, the sensitivity and specificity were 61.4% and 85.7%. Conclusion: Quantitative analysis of chemical shift MRI and DWI can help to characterize the hyperattenuating adrenal lesions, especially in differentiatiation between the lipid-poor adenomas, the benign pheochromocytomas, and the malignant tumors

  16. Improved MRI thermometry with multiple-echo spirals.

    Science.gov (United States)

    Marx, Michael; Butts Pauly, Kim

    2016-09-01

    Low-bandwidth PRF shift thermometry is used to guide HIFU ablation treatments. Low sampling bandwidth is needed for high signal-to-noise ratio with short acquisition times, but can lead to off-resonance artifacts. In this work, improved multiple-echo thermometry is presented that allows for high bandwidth and reduced artifacts. It is also demonstrated with spiral sampling, to improve the trade-off between resolution, speed, and measurement precision. Four multiple-echo thermometry sequences were tested in vivo, one using two-dimensional Fourier transform (2DFT) sampling and three using spirals. The spiral sequences were individually optimized for resolution, for speed, and for precision. Multifrequency reconstruction was used to correct for off-resonance spiral artifacts. Additionally, two different multiecho temperature reconstructions were compared. Weighted combination of per-echo phase differences gave significantly better precision than least squares off-resonance estimation. Multiple-echo 2DFT sequence obtained precision similar to single-echo 2DFT, while greatly increasing sampling bandwidth. The multiecho spiral acquisitions achieved 2× better resolution, 2.9× better uncertainty, or 3.4× faster acquisition time, without negatively impacting the other two design parameters as compared to single-echo 2DFT. Multiecho spiral thermometry greatly improves the capabilities of temperature monitoring, and could improve transcranial treatment monitoring capabilities. Magn Reson Med 76:747-756, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

  17. The perfect shape spiral stories

    CERN Document Server

    Hammer, Øyvind

    2016-01-01

    This book uses the spiral shape as a key to a multitude of strange and seemingly disparate stories about art, nature, science, mathematics, and the human endeavour. In a way, the book is itself organized as a spiral, with almost disconnected chapters circling around and closing in on the common theme. A particular strength of the book is its extremely cross-disciplinary nature - everything is fun, and everything is connected! At the same time, the author puts great emphasis on mathematical and scientific correctness, in contrast, perhaps, with some earlier books on spirals. Subjects include the mathematical properties of spirals, sea shells, sun flowers, Greek architecture, air ships, the history of mathematics, spiral galaxies, the anatomy of the human hand, the art of prehistoric Europe, Alfred Hitchcock, and spider webs, to name a few.

  18. 31P NMR Chemical Shifts of Phosphorus Probes as Reliable and Practical Acidity Scales for Solid and Liquid Catalysts.

    Science.gov (United States)

    Zheng, Anmin; Liu, Shang-Bin; Deng, Feng

    2017-10-11

    Acid-base catalytic reaction, either in heterogeneous or homogeneous systems, is one of the most important chemical reactions that has provoked a wide variety of industrial catalytic processes for production of chemicals and petrochemicals over the past few decades. In view of the fact that the catalytic performances (e.g., activity, selectivity, and reaction mechanism) of acid-catalyzed reactions over acidic catalysts are mostly dictated by detailed acidic features, viz. type (Brønsted vs Lewis acidity), amount (concentration), strength, and local environments (location) of acid sites, information on and manipulation of their structure-activity correlation are crucial for optimization of catalytic performances as well as innovative design of novel effective catalysts. This review aims to summarize recent developments on acidity characterization of solid and liquid catalysts by means of experimental 31 P nuclear magnetic resonance (NMR) spectroscopy using phosphorus probe molecules such as trialkylphosphine (TMP) and trialkylphosphine oxides (R 3 PO). In particular, correlations between the observed 31 P chemical shifts (δ 31 P) of phosphorus (P)-containing probes and acidic strengths have been established in conjuction with density functional theory (DFT) calculations, rendering practical and reliable acidity scales for Brønsted and Lewis acidities at the atomic level. As illustrated for a variety of different solid and liquid acid systems, such as microporous zeolites, mesoporous molecular sieves, and metal oxides, the 31 P NMR probe approaches were shown to provide important acid features of various catalysts, surpassing most conventional methods such as titration, pH measurement, Hammett acidity function, and some other commonly used physicochemical techniques, such as calorimetry, temperature-programmed desorption of ammonia (NH 3 -TPD), Fourier transformed infrared (FT-IR), and 1 H NMR spectroscopies.

  19. Graphic representation of 13C-nuclear magnetic resonance chemical shifts of oxygen-containing organosulfur compounds and its application to the structural analysis

    International Nuclear Information System (INIS)

    Sato, Soei; Nagata, Chikakiyo; Tanaka, Shigeyuki.

    1985-01-01

    A new method for the structural analysis of oxygen-containing organosulfur compounds was examined by 13 C-NMR spectroscopy. The 13 C-NMR spectra were measured for organosulfur compounds of various types such as sulfoxides, sulfones, sulfinic acids, sulfonyl chlorides, sulfonic acids and their salts, sulfuric acid ester compounds and sultam derivatives containing alkyl, alkenyl, alkinyl and aromatic ring groups. The spectra collected from literatures were also used. The 13 C-chemical shifts of α-carbon adjacent to sulfur atom in organosulfur compounds were classified according to the structural types of the compounds and classes of carbon atoms of alkane(CH 3 , CH 2 , > CH-, etc.), alkene, aromatic ring types. The graphic representation for these data was carried out in view of the structural analysis of these compounds. The chemical shifts for α-carbon of oxygen-containing organosulfur compounds were observed at lower-field range than that of sulfide and disulfide compounds. The chemical shifts of α-carbon are gradually shifted to lower-field in order of methyl, methylene, methyne and quaternary carbons. The chemical shifts of α-carbons were also affected by the adjacent groups and their structural types. Detailed graphic representations including adjacent groups were made for a series of compounds which have many kinds of β-groups. This method was succesfully applied to the structural analysis of a textile and polymer additive. (J.P.N.)

  20. Unusually large chemical potential shift in a degenerate semiconductor: Angle-resolved photoemission study of SnSe and Na-doped SnSe

    Science.gov (United States)

    Maeda, M.; Yamamoto, K.; Mizokawa, T.; Saini, N. L.; Arita, M.; Namatame, H.; Taniguchi, M.; Tan, G.; Zhao, L. D.; Kanatzidis, M. G.

    2018-03-01

    We have studied the electronic structure of SnSe and Na-doped SnSe by means of angle-resolved photoemission spectroscopy. The valence-band top reaches the Fermi level by the Na doping, indicating that Na-doped SnSe can be viewed as a degenerate semiconductor. However, in the Na-doped system, the chemical potential shift with temperature is unexpectedly large and is apparently inconsistent with the degenerate semiconductor picture. The large chemical potential shift and anomalous spectral shape are key ingredients for an understanding of the novel metallic state with the large thermoelectric performance in Na-doped SnSe.

  1. 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...... a quantitative analysis of the ensemble of ¿(2)-angles of especially leucine residues in disordered proteins. The changes in the rotamer distributions upon denaturation correlate to the changes upon helix induction by the co-solvent trifluoroethanol, suggesting that the side chain conformers are directly...

  2. Hurricane Spiral Bands.

    Science.gov (United States)

    Guinn, Thomas A.; Schubert, Wayne H.

    1993-10-01

    The spiral bands that occur in tropical cyclones can be conveniently divided into two classes-outer bands and inner bands. Evidence is presented here that the outer bands form as the result of nonlinear effects during the breakdown of the intertropical convergence zone (ITCZ) through barotropic instability. In this process a zonal strip of high potential vorticity (the ITCZ shear zone or monsoon trough) begins to distort in a varicose fashion, with the potential vorticity (PV) becoming pooled in local regions that are connected by filaments of high PV. As the pooled regions become more axisymmetric, the filaments become thinner and begin to wrap around the PV centers.It is argued that inner bands form in a different manner. As a tropical cyclone intensifies due to latent heat release, the PV field becomes nearly circular with the highest values of PV in the cyclone center. The radial gradient of PV provides a state on which PV waves (the generalization of Rossby waves) can propagate. The nonlinear breaking of PV waves then leads to an irreversible distortion of the PV contours and a downgradient flux of PV. The continuation of this proem tends to erode the high PV core of the tropical cyclone, to produce a surrounding surf zone, and hence to spread the PV horizontally. In a similar fashion, inner bands can also form by the merger of a vortex with a patch of relatively high PV air. As the merger proem occurs the patch of PV is quickly elongated and wrapped around the vortex. The resulting vortex is generally larger in horizontal extent and exhibits a spiral band of PV.When the formation of outer and inner bands is interpreted in the context of a normal-mode spectral model, they emerge as slow manifold phenomena; that is, they have both rotational and (balanced or slaved) gravitational mode aspects. In this sense, regarding them as simply gravity waves leads to an incomplete dynamical picture.

  3. 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

  4. Shifts in controls on the temporal coherence of throughfall chemical flux in Acadia National Park, Maine, USA

    Science.gov (United States)

    Nelson, Sarah J.; Webster, Katherine E.; Loftin, Cynthia S.; Weathers, Kathleen C.

    2013-01-01

    Major ion and mercury (Hg) inputs to terrestrial ecosystems include both wet and dry deposition (total deposition). Estimating total deposition to sensitive receptor sites is hampered by limited information regarding its spatial heterogeneity and seasonality. We used measurements of throughfall flux, which includes atmospheric inputs to forests and the net effects of canopy leaching or uptake, for ten major ions and Hg collected during 35 time periods in 1999–2005 at over 70 sites within Acadia National Park, Maine to (1) quantify coherence in temporal dynamics of seasonal throughfall deposition and (2) examine controls on these patterns at multiple scales. We quantified temporal coherence as the correlation between all possible site pairs for each solute on a seasonal basis. In the summer growing season and autumn, coherence among pairs of sites with similar vegetation was stronger than for site-pairs that differed in vegetation suggesting that interaction with the canopy and leaching of solutes differed in coniferous, deciduous, mixed, and shrub or open canopy sites. The spatial pattern in throughfall hydrologic inputs across Acadia National Park was more variable during the winter snow season, suggesting that snow re-distribution affects net hydrologic input, which consequently affects chemical flux. Sea-salt corrected calcium concentrations identified a shift in air mass sources from maritime in winter to the continental industrial corridor in summer. Our results suggest that the spatial pattern of throughfall hydrologic flux, dominant seasonal air mass source, and relationship with vegetation in winter differ from the spatial pattern of throughfall flux in these solutes in summer and autumn. The coherence approach applied here made clear the strong influence of spatial heterogeneity in throughfall hydrologic inputs and a maritime air mass source on winter patterns of throughfall flux. By contrast, vegetation type was the most important influence on

  5. 1H and 13C NMR Data on Hydroxy/methoxy Flavonoids and the Effects of Substituents on Chemical Shifts

    International Nuclear Information System (INIS)

    Yoon, Hyuk; Eom, Sung Lock; Hyun, Ji Ye; Jo, Geun Hyeong; Hwang, Do Seok; Lee, Sun Hee; Yong, Yeon Joong; Lee, Young Han; Lim, Yoong Ho; Park, Jun Cheol

    2011-01-01

    Polyphenols have recently been examined for such applications, and they are classified based on their carbon skeletons: phenolic acids with C6-C1 skeleton, hydrocinammates with C6-C 3 skeleton, stilbenes with C6-C2-C6 skeleton, and flavonoids with C6-C 3 -C6 skeleton.2 Of these compounds, flavonoids are ubiquitously found in most plants. Since flavonoids belong to polyphenols, they have many hydroxy groups. From a bioavailability point of view, hydroxy groups prevent cell membrane transport, and hydroxyflavonoids can be metabolized by O-methyltransferases. However, methoxylated flavonoids may not have these problems. Hydroxylated or methoxylated flavonoids are found from natural sources. Nuclear magnetic resonance (NMR) spectroscopy is widely used to identify different compounds including hydroxylated or methoxylated flavonoids. Because the position and the number of substituted hydroxy or/and methoxy groups will change the 1 H and 13 C chemical shifts, it is important to understand these changes so that the structures of newly isolated hydroxy/methoxy-flavonoids can be easily identified

  6. Influence of the chemical shift artifact on measurements of compact bone thickness in equine distal limb MR images.

    Science.gov (United States)

    Dimock, Abigail N; Spriet, Mathieu

    2010-01-01

    The effect of the chemical shift artifact, resulting from misregistration or phase cancellation at the interface between compact and trabecular bone, on apparent bone thickness was quantified in six isolated equine limbs. Sagittal T1-weighted spin echo (SE) and in-phase three-dimensional spoiled gradient echo (SPGR) images were acquired twice with a 1.5 T magnetic resonance (MR) unit, switching the frequency encoding direction between acquisitions. Out-of-phase SPGR images were also obtained. MR images with different frequency encoding directions were compared with each other and to radiographs made from corresponding 3-mm-bone sections. Compact bone thickness was significantly different when comparing images acquired with different frequency encoding directions for both SE and SPGR sequences. Significant differences were identified in the frequency but not the phase encoding direction when measurements of compact bone in MR images were compared with measurements obtained from thin section radiographs for the majority of surfaces studied (P 0.05). Measurements of compact bone from out-of-phase SPGR sequences were significantly different than from in-phase sequences (P echo sequences.

  7. Synthesis, three-dimensional structure, conformation and correct chemical shift assignment determination of pharmaceutical molecules by NMR and molecular modeling

    International Nuclear Information System (INIS)

    Azeredo, Sirlene O.F. de; Sales, Edijane M.; Figueroa-Villar, José D.

    2017-01-01

    This work includes the synthesis of phenanthrenequinone guanylhydrazone and phenanthro[9,10-e][1,2,4]triazin-3-amine to be tested as intercalate with DNA for treatment of cancer. The other synthesized product, 2-[(4-chlorophenylamino)methylene]malononitrile, was designed for future determination of its activity against leishmaniasis. A common problem about some articles on the literature is that some previously published compounds display error of their molecular structures. In this article it is shown the application of several procedures of nuclear magnetic resonance (NMR) to determine the complete molecular structure and the non questionable chemical shift assignment of the synthesized compounds, and also their analysis by molecular modeling to confirm the NMR results. To determine the capacity of pharmacological compounds to interact with biological targets is determined by docking. This work is to motivate the application of NMR and molecular modeling on organic synthesis, being a process that is very important for the study of the prepared compounds as interactions with biological targets by NMR. (author)

  8. Noninvasive measurements of cardiac high-energy phosphate metabolites in dilated cardiomyopathy by using 31P spectroscopic chemical shift imaging

    International Nuclear Information System (INIS)

    Hansch, A.; Rzanny, R.; Heyne, J.-P.; Reichenbach, J.R.; Kaiser, W.A.; Leder, U.

    2005-01-01

    Dilated cardiomyopathy (DCM) is accompanied by an impaired cardiac energy metabolism. The aim of this study was to investigate metabolic ratios in patients with DCM compared to controls by using spectroscopic two-dimensional chemical shift imaging (2D-CSI). Twenty volunteers and 15 patients with severe symptoms (left ventricular ejection fraction, LVEF 30%) of DCM were investigated. Cardiac 31 P MR 2D-CSI measurements (voxel size: 40 x 40 x 100 mm 3 ) were performed with a 1.5 T whole-body scanner. Measurement time ranged from 15 min to 30 min. Peak areas and ratios of different metabolites were evaluated, including high-energy phosphates (PCr, ATP), 2,3-diphosphoglycerate (2,3-DPG) and phosphodiesters (PDE). In addition, we evaluated how PCr/ATP ratios correlate with LVEF as an established prognostic factor of heart failure. The PCr/γ-ATP ratio was significantly decreased in patients with moderate and severe DCM and showed a linear correlation with reduced LVEFs. PDE/ATP ratios were significantly increased only in patients with severe DCM as compared to volunteers. Applying 31 P MRS with commonly-available 2D-CSI sequences is a valuable technique to evaluate DCM by determining PCr/ATP ratios noninvasively. In addition to reduced PCr/ATP ratios observed in patients suffering from DCM, significantly-increased PDE/ATP ratios were found in patients with severe DCM. (orig.)

  9. Synthesis, three-dimensional structure, conformation and correct chemical shift assignment determination of pharmaceutical molecules by NMR and molecular modeling

    Energy Technology Data Exchange (ETDEWEB)

    Azeredo, Sirlene O.F. de; Sales, Edijane M.; Figueroa-Villar, José D., E-mail: jdfv2009@gmail.com [Instituto Militar de Engenharia (IME), Rio de Janeiro, RJ (Brazil). Grupo de Ressonância Magnética Nuclear e Química Medicinal

    2017-07-01

    This work includes the synthesis of phenanthrenequinone guanylhydrazone and phenanthro[9,10-e][1,2,4]triazin-3-amine to be tested as intercalate with DNA for treatment of cancer. The other synthesized product, 2-[(4-chlorophenylamino)methylene]malononitrile, was designed for future determination of its activity against leishmaniasis. A common problem about some articles on the literature is that some previously published compounds display error of their molecular structures. In this article it is shown the application of several procedures of nuclear magnetic resonance (NMR) to determine the complete molecular structure and the non questionable chemical shift assignment of the synthesized compounds, and also their analysis by molecular modeling to confirm the NMR results. To determine the capacity of pharmacological compounds to interact with biological targets is determined by docking. This work is to motivate the application of NMR and molecular modeling on organic synthesis, being a process that is very important for the study of the prepared compounds as interactions with biological targets by NMR. (author)

  10. A complete set of NMR chemical shifts and spin-spin coupling constants for L-Alanyl-L-Alanine zwitterion and analysis of its conformational behavior

    Czech Academy of Sciences Publication Activity Database

    Bouř, Petr; Buděšínský, Miloš; Špirko, Vladimír; Kapitán, Josef; Šebestík, Jaroslav; Sychrovský, Vladimír

    2005-01-01

    Roč. 127, - (2005), 17079-17089 ISSN 0002-7863 R&D Projects: GA AV ČR(CZ) IAA4055104; GA ČR(CZ) GA203/05/0388 Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR * chemical shifts * coupling constants Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 7.419, year: 2005

  11. Differentiation of osteoporotic and neoplastic vertebral fractures by chemical shift {l_brace}in-phase and out-of phase{r_brace} MR imaging

    Energy Technology Data Exchange (ETDEWEB)

    Ragab, Yasser [Radiology Department, Faculty of Medicine, Cairo University (Egypt); Radiology Department, Dr Erfan and Bagedo General Hospital (Saudi Arabia)], E-mail: yragab61@hotmail.com; Emad, Yasser [Rheumatology and Rehabilitation Department, Faculty of Medicine, Cairo University (Egypt); Rheumatology and Rehabilitation Department, Dr Erfan and Bagedo General Hospital (Saudi Arabia)], E-mail: yasseremad68@yahoo.com; Gheita, Tamer [Rheumatology and Rehabilitation Department, Faculty of Medicine, Cairo University (Egypt)], E-mail: gheitamer@yahoo.com; Mansour, Maged [Oncology Department, Faculty of Medicine, Cairo University (Egypt); Oncology Department, Dr Erfan and Bagedo General Hospital (Saudi Arabia)], E-mail: magedmansour@yahoo.com; Abou-Zeid, A. [Public Health Department, Faculty of Medicine, Cairo University, Cairo (Egypt)], E-mail: alaabouzeid@yahoo.com; Ferrari, Serge [Division of Bone Diseases, Department of Rehabilitation and Geriatrics, and WHO, Collaborating Center for Osteoporosis Prevention, Geneva University Hospital (Switzerland)], E-mail: serge.ferrari@medecine.unige.ch; Rasker, Johannes J. [Rheumatologist University of Twente, Enschede (Netherlands)], E-mail: j.j.rasker@utwente.nl

    2009-10-15

    Objective: The objective of this study was to establish the cut-off value of the signal intensity drop on chemical shift magnetic resonance imaging (MRI) with appropriate sensitivity and specificity to differentiate osteoporotic from neoplastic wedging of the spine. Patients and methods: All patients with wedging of vertebral bodies were included consecutively between February 2006 and January 2007. A chemical shift MRI was performed and signal intensity after (in-phase and out-phase) images were obtained. A DXA was performed in all. Results: A total of 40 patients were included, 20 with osteoporotic wedging (group 1) and 20 neoplastic (group 2). They were 21 males and 19 females. Acute vertebral collapse was observed in 15 patients in group 1 and subacute collapse in another 5 patients, while in group 2, 11 patients showed acute collapse and 9 patients (45%) showed subacute vertebral collapse. On the chemical shift MRI a substantial reduction in signal intensity was found in all lesions in both groups. The proportional changes observed in signal intensity of bone marrow lesions on in-phase compared with out-of-phase images showed significant differences in both groups (P < 0.05). At a cut-off value of 35%, the observed sensitivity of out-of-phase images was 95%, specificity was 100%, positive predictive value was 100% and negative predictive value was 95.2%. Conclusion: A chemical shift MRI is useful in order to differentiate patients with vertebral collapse due to underlying osteoporosis or neoplastic process.

  12. Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions

    DEFF Research Database (Denmark)

    Steinmann, Casper; Bratholm, Lars Andersen; Olsen, Jógvan Magnus Haugaard

    2017-01-01

    that are comparable with experiment. The introduction of a probabilistic linear regression model allows us to substantially reduce the number of snapshots that are needed to make comparisons with experiment. This approach is further improved by augmenting snapshot selection with chemical shift predictions by which we...

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

    Czech Academy of Sciences Publication Activity Database

    Vícha, J.; Marek, R.; Straka, Michal

    2016-01-01

    Roč. 55, č. 20 (2016), s. 10302-10309 ISSN 0020-1669 Institutional support: RVO:61388963 Keywords : hydrides of TlI and PbII * high-frequency 1H chemical shifts * relativistic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.857, year: 2016

  14. High-Frequency C-13 and Si-29 NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TII and Pb-II: Decisive Role of Relativistic Effects

    Czech Academy of Sciences Publication Activity Database

    Vícha, J.; Marek, R.; Straka, Michal

    2016-01-01

    Roč. 55, č. 4 (2016), s. 1770-1781 ISSN 0020-1669 R&D Projects: GA ČR(CZ) GA14-03564S Institutional support: RVO:61388963 Keywords : high-frequency NMR chemical shifts * HALA effect * relativistic DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.857, year: 2016

  15. Measuring with the spiral reader

    CERN Multimedia

    1974-01-01

    The spiral reader shown here was at the time, together with the Shivamatic scanning system, the basic equipment used for measuring bubble chamber pictures. Anne Anton sits at the table. (See Photo Archive 7408343.)

  16. Spiral-shaped disinfection reactors

    KAUST Repository

    Ghaffour, Noreddine

    2015-08-20

    This disclosure includes disinfection reactors and processes for the disinfection of water. Some disinfection reactors include a body that defines an inlet, an outlet, and a spiral flow path between the inlet and the outlet, in which the body is configured to receive water and a disinfectant at the inlet such that the water is exposed to the disinfectant as the water flows through the spiral flow path. Also disclosed are processes for disinfecting water in such disinfection reactors.

  17. Spiral inlets for steam turbines

    Science.gov (United States)

    Škach, Radek; Uher, Jan

    2017-09-01

    This paper deals with the design process of special nozzle blades for spiral inlets. Spiral inlets are used for the first stages of high pressure and intermediate pressure steam turbines with both reaction and impulse blades when throttling or sliding pressure control is applied. They improve the steam flow uniformity from the inlet pipe and thus decrease the aerodynamic losses. The proposed evaluation of the inlet angle is based on the free vortex law.

  18. Continuing research on the classical spiraling photon model

    Science.gov (United States)

    Li, Hongrui

    2014-11-01

    Based no the classical spiraling photon model proposed by Hongrui Li, the laws of reflection, refraction of a single photon can be derived. Moreover, the polarization, total reflection, evanescent wave and Goos-Hanchen shift of a single photon can be elucidated. However, this photon model is still unfinished. Especially, the spiraling diameter of a photon is not definite. In this paper, the continuous research works on this new theory are reported. According to the facts that the diffraction limit of light and the smallest diameter of the focal spot of lenses are all equal to the wavelength λ of the light, we can get that the spiraling diameter of a photon equals to the wavelength λ, so we gain that the angle between the linear velocity of the spiraling photon υ and the component of the linear velocity in the forward direction υb is 45°, and the energy of a classical spiraling photon E = (1/2)mυ2 = (1/2)m2c2 = mc2. This coincides with Einstein's mass-energy relation. While it is obtained that the velocity of the evanescent wave in the vacuum is slower than the velocity of light in glass in straight line. In such a way, the optical fiber can slow the light down. In addition, the force analysis of a single photon in optical tweezers system is discussed. And the reason that the laser beam can capture the particle slightly downstream from the focal point can be explained.

  19. 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.

  20. High SNR Acquisitions Improve the Repeatability of Liver Fat Quantification Using Confounder-corrected Chemical Shift-encoded MR Imaging.

    Science.gov (United States)

    Motosugi, Utaroh; Hernando, Diego; Wiens, Curtis; Bannas, Peter; Reeder, Scott B

    2017-10-10

    To determine whether high signal-to-noise ratio (SNR) acquisitions improve the repeatability of liver proton density fat fraction (PDFF) measurements using confounder-corrected chemical shift-encoded magnetic resonance (MR) imaging (CSE-MRI). Eleven fat-water phantoms were scanned with 8 different protocols with varying SNR. After repositioning the phantoms, the same scans were repeated to evaluate the test-retest repeatability. Next, an in vivo study was performed with 20 volunteers and 28 patients scheduled for liver magnetic resonance imaging (MRI). Two CSE-MRI protocols with standard- and high-SNR were repeated to assess test-retest repeatability. MR spectroscopy (MRS)-based PDFF was acquired as a standard of reference. The standard deviation (SD) of the difference (Δ) of PDFF measured in the two repeated scans was defined to ascertain repeatability. The correlation between PDFF of CSE-MRI and MRS was calculated to assess accuracy. The SD of Δ and correlation coefficients of the two protocols (standard- and high-SNR) were compared using F-test and t-test, respectively. Two reconstruction algorithms (complex-based and magnitude-based) were used for both the phantom and in vivo experiments. The phantom study demonstrated that higher SNR improved the repeatability for both complex- and magnitude-based reconstruction. Similarly, the in vivo study demonstrated that the repeatability of the high-SNR protocol (SD of Δ = 0.53 for complex- and = 0.85 for magnitude-based fit) was significantly higher than using the standard-SNR protocol (0.77 for complex, P < 0.001; and 0.94 for magnitude-based fit, P = 0.003). No significant difference was observed in the accuracy between standard- and high-SNR protocols. Higher SNR improves the repeatability of fat quantification using confounder-corrected CSE-MRI.

  1. Modern MRI tools for the characterization of acute demyelinating lesions: value of chemical shift and diffusion-weighted imaging

    Energy Technology Data Exchange (ETDEWEB)

    Kueker, W.; Mehnert, F.; Mader, I.; Naegele, T. [Department of Neuroradiology, University of Tuebingen Medical School, Hoppe-Seyler-Str. 3, 72076, Tuebingen (Germany); Ruff, J. [Siemens Medical Solutions, Erlangen (Germany); Gaertner, S. [Department of Neurology, University of Tuebingen Medical School, Tuebingen (Germany)

    2004-06-01

    Acute demyelinating lesions occur in various inflammatory disorders of the CNS. Apart from multiple sclerosis, most cases can be attributed to an overshooting immunological response to infectious agents called acute disseminated encephalomyelitis (ADEM). ADEM, which is mostly characterized by a monophasic course, has a multiphasic variant (MDEM). The early application of corticosteroids has been shown to be beneficial for the outcome; thus, an early diagnosis is highly desirable. Furthermore, the differential diagnosis ruling out neoplastic disorders may be difficult using conventional MRI alone. The potential diagnostic value of advanced MR techniques such as chemical shift imaging (CSI) and diffusion-weighted imaging (DWI) was investigated in a patient with MDEM, who had a new lesion in continuity with the initial disease manifestation. CSI was performed at 1.5 T with a long echo time of 135 ms for the evaluation of N-acetyl-aspartate (NAA) and choline (Cho) and with short TE of 30 ms for macromolecules (mm) and myo-Inositol (mI). DWI was performed using a single-shot isotropic EPI sequence. Whereas acute and chronic areas of demyelination were neither distinguishable on T2- nor on contrast-enhanced T1-weigted images, CSI and DWI revealed different metabolite concentrations and diffusion characteristics within the composite lesion, clearly separating acute from chronic areas of demyelination. In conclusion, the addition of CSI and DWI may add to the diagnostic power of MRI in the setting of demyelinating disorders by identifying areas of acute and chronic demyelination, even in the absence of contrast enhancement. (orig.)

  2. Using chemical-shift MR imaging to quantify fatty degeneration within supraspinatus muscle due to supraspinatus tendon injuries

    Energy Technology Data Exchange (ETDEWEB)

    Gokalp, Gokhan; Yildirim, Nalan; Yazici, Zeynep [Uludag University Medical Faculty, Department of Radiology, Gorukle, Bursa (Turkey); Ercan, Ilker [Uludag University Medical Faculty, Department of Biostatistics, Gorukle, Bursa (Turkey)

    2010-12-15

    The objective of this study was to prospectively quantify the fatty degeneration of supraspinatus (SSP) muscle due to SSP tendon injuries by using chemical-shift magnetic resonance imaging (CS-MRI). Forty-one patients with suspected rotator cuff tear or impingement examined with MR arthrography were included in the study. The following images were obtained after injection of diluted gadolinium chelate into glenohumeral joint: fat-saturated T1-weighted spin echo in the coronal, axial, and sagittal-oblique plane; fat-saturated T2-weighted and intermediate-weighted fast spin-echo in the coronal-oblique plane; and T1-weighted spin echo in the sagittal-oblique plane. CS-MRI was performed in the coronal plane using a double-echo fast low-angle shot (FLASH) sequence. SSP tendon changes were classified as normal, tendinosis, and partial and complete tear according to MR arthrography findings. Fatty degeneration was quantified after measurement of signal intensity values within the region of interest (ROI) placed over SSP muscle. Signal intensity (SI) suppression ratio and SI index were calculated with the values obtained. Degrees of fatty degeneration depicted in normal subjects and subjects with rotator cuff injuries were compared. Median (min:max) was used as descriptive values. SI suppression ratio was -3.5% (-15.5:3.03) in normal subjects, whereas it was -13.5% (-28.55:-6.60), -30.7% (-41.5:-20.35), and -43.75% (-62:-24.90) in tendinosis, partial and complete tears, respectively. SI index was 0.75% (-6:11.5) in normal subjects. It was 10% (4.50:27), 26.5% (19.15:35.5), and 41% (23.9:57) in tendinosis, partial and complete tears, respectively. The increase in degree of fatty degeneration parallels the seriousness of tendon pathology. CS-MRI is a useful method for grading fat accumulation within SSP muscle. (orig.)

  3. Modern MRI tools for the characterization of acute demyelinating lesions: value of chemical shift and diffusion-weighted imaging

    International Nuclear Information System (INIS)

    Kueker, W.; Mehnert, F.; Mader, I.; Naegele, T.; Ruff, J.; Gaertner, S.

    2004-01-01

    Acute demyelinating lesions occur in various inflammatory disorders of the CNS. Apart from multiple sclerosis, most cases can be attributed to an overshooting immunological response to infectious agents called acute disseminated encephalomyelitis (ADEM). ADEM, which is mostly characterized by a monophasic course, has a multiphasic variant (MDEM). The early application of corticosteroids has been shown to be beneficial for the outcome; thus, an early diagnosis is highly desirable. Furthermore, the differential diagnosis ruling out neoplastic disorders may be difficult using conventional MRI alone. The potential diagnostic value of advanced MR techniques such as chemical shift imaging (CSI) and diffusion-weighted imaging (DWI) was investigated in a patient with MDEM, who had a new lesion in continuity with the initial disease manifestation. CSI was performed at 1.5 T with a long echo time of 135 ms for the evaluation of N-acetyl-aspartate (NAA) and choline (Cho) and with short TE of 30 ms for macromolecules (mm) and myo-Inositol (mI). DWI was performed using a single-shot isotropic EPI sequence. Whereas acute and chronic areas of demyelination were neither distinguishable on T2- nor on contrast-enhanced T1-weigted images, CSI and DWI revealed different metabolite concentrations and diffusion characteristics within the composite lesion, clearly separating acute from chronic areas of demyelination. In conclusion, the addition of CSI and DWI may add to the diagnostic power of MRI in the setting of demyelinating disorders by identifying areas of acute and chronic demyelination, even in the absence of contrast enhancement. (orig.)

  4. A retrospective cohort study of shift work and risk of cancer-specific mortality in German male chemical workers.

    Science.gov (United States)

    Yong, Mei; Nasterlack, Michael; Messerer, Peter; Oberlinner, Christoph; Lang, Stefan

    2014-02-01

    Human evidence of carcinogenicity concerning shift work is inconsistent. In a previous study, we observed no elevated risk of total mortality in shift workers followed up until the end of 2006. The present study aimed to investigate cancer-specific mortality, relative to shift work. The cohort consisted of male production workers (14,038 shift work and 17,105 day work), employed at BASF Ludwigshafen for at least 1 year between 1995 and 2005. Vital status was followed from 2000 to 2009. Cause-specific mortality was obtained from death certificates. Exposure to shift work was measured both as a dichotomous and continuous variable. While lifetime job history was not available, job duration in the company was derived from personal data, which was then categorized at the quartiles. Cox proportional hazard model was used to adjust for potential confounders, in which job duration was treated as a time-dependent covariate. Between 2000 and 2009, there were 513 and 549 deaths among rotating shift and day work employees, respectively. Risks of total and cancer-specific mortalities were marginally lower among shift workers when taking age at entry and job level into consideration and were statistically significantly lower when cigarette smoking, alcohol intake, job duration, and chronic disease prevalence at entry to follow-up were included as explanatory factors. With respect to mortality risks in relation to exposure duration, no increased risks were found in any of the exposure groups after full adjustment and there was no apparent trend suggesting an exposure-response relation with duration of shift work. The present analysis extends and confirms our previous finding of no excess risk of mortality associated with work in the shift system employed at BASF Ludwigshafen. More specifically, there is also no indication of an increased risk of mortality due to cancer.

  5. 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.

  6. Spiral Inflector For Compact Cyclotron

    CERN Document Server

    Karamysheva, G A

    2004-01-01

    Compact cyclotron for explosives detection by nuclear resonance absorption of γ-rays in nitrogen is under development [1] Cyclotron will be equipped with the external ion source. The injection system consists of a double-drift beam bunching system, a spiral inflector, beam diagnostics, focusing and adjustment elements [2]. The spiral inflector for ion bending from axial to median plane is used. Computer model of spiral inflector for the Customs cyclotron is developed. 3D electrostatic field calculations of the designed inflector are performed. Calculated electric field map and magnetic field map of the cyclotron [3] are used for beam dynamic simulations. Numeric simulations are carried out for 500 particles using code for calculation of particle dynamics by integration of differential equations in Cartesian coordinate system written in MATLAB. Direct Coulomb particle-to-particle method is used to take into account space-charge effects.

  7. 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.

  8. NMR spectroscopic studies of a TAT-derived model peptide in imidazolium-based ILs: influence on chemical shifts and the cis/trans equilibrium state.

    Science.gov (United States)

    Wiedemann, Christoph; Ohlenschläger, Oliver; Mrestani-Klaus, Carmen; Bordusa, Frank

    2017-09-13

    NMR spectroscopy was used to study systematically the impact of imidazolium-based ionic liquid (IL) solutions on a TAT-derived model peptide containing Xaa-Pro peptide bonds. The selected IL anions cover a wide range of the Hofmeister series of ions. Based on highly resolved one- and two-dimensional NMR spectra individual 1 H and 13 C peptide chemical shift differences were analysed and a classification of IL anions according to the Hofmeister series was derived. The observed chemical shift changes indicate significant interactions between the peptide and the ILs. In addition, we examined the impact of different ILs towards the cis/trans equilibrium state of the Xaa-Pro peptide bonds. In this context, the IL cations appear to be of exceptional importance for inducing an alteration of the native cis/trans equilibrium state of Xaa-Pro bonds in favour of the trans-isomers.

  9. Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches

    Czech Academy of Sciences Publication Activity Database

    Vícha, J.; Novotný, J.; Straka, Michal; Repisky, M.; Ruud, K.; Komorovsky, S.; Marek, R.

    2015-01-01

    Roč. 17, č. 38 (2015), s. 24944-24955 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GA14-03564S Institutional support: RVO:61388963 Keywords : NMR chemical shifts * transition metal complexes * relativistic effects * method calibration Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.449, year: 2015 http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04214c

  10. Nonsuppressing normal thymus on chemical-shift MR imaging and anterior mediastinal lymphoma: differentiation with diffusion-weighted MR imaging by using the apparent diffusion coefficient.

    Science.gov (United States)

    Priola, Adriano Massimiliano; Priola, Sandro Massimo; Gned, Dario; Giraudo, Maria Teresa; Veltri, Andrea

    2018-04-01

    To prospectively evaluate usefulness of the apparent diffusion coefficient (ADC) in differentiating anterior mediastinal lymphoma from nonsuppressing normal thymus on chemical-shift MR, and to look at the relationship between patient age and ADC. Seventy-three young subjects (25 men, 48 women; age range, 9-29 years), who underwent chemical-shift MR and diffusion-weighted MR were divided into a normal thymus group (group A, 40 subjects), and a lymphoma group (group B, 33 patients). For group A, all subjects had normal thymus with no suppression on opposed-phase chemical-shift MR. Two readers measured the signal intensity index (SII) and ADC. Differences in SII and ADC between groups were tested using t-test. ADC was correlated with age using Pearson correlation coefficient. Mean SII±standard deviation was 2.7±1.8% for group A and 2.2±2.4% for group B, with no significant difference between groups (P=.270). Mean ADC was 2.48±0.38x10 -3 mm 2 /s for group A and 1.24±0.23x10 -3 mm 2 /s for group B. A significant difference between groups was found (Pnormal thymus at visual assessment • ADC is useful for distinguishing nonsuppressing normal thymus from mediastinal lymphoma • ADC is more accurate than transverse-diameter and surface-area in this discrimination • ADC of normal thymus is age dependent and increases with increasing age.

  11. Molecular and Silica-Supported Molybdenum Alkyne Metathesis Catalysts: Influence of Electronics and Dynamics on Activity Revealed by Kinetics, Solid-State NMR, and Chemical Shift Analysis.

    Science.gov (United States)

    Estes, Deven P; Gordon, Christopher P; Fedorov, Alexey; Liao, Wei-Chih; Ehrhorn, Henrike; Bittner, Celine; Zier, Manuel Luca; Bockfeld, Dirk; Chan, Ka Wing; Eisenstein, Odile; Raynaud, Christophe; Tamm, Matthias; Copéret, Christophe

    2017-12-06

    Molybdenum-based molecular alkylidyne complexes of the type [MesC≡Mo{OC(CH 3 ) 3-x (CF 3 ) x } 3 ] (MoF 0 , x = 0; MoF 3 , x = 1; MoF 6 , x = 2; MoF 9 , x = 3; Mes = 2,4,6-trimethylphenyl) and their silica-supported analogues are prepared and characterized at the molecular level, in particular by solid-state NMR, and their alkyne metathesis catalytic activity is evaluated. The 13 C NMR chemical shift of the alkylidyne carbon increases with increasing number of fluorine atoms on the alkoxide ligands for both molecular and supported catalysts but with more shielded values for the supported complexes. The activity of these catalysts increases in the order MoF 0 catalysts coupled with DFT/ZORA calculations rationalize the NMR spectroscopic signatures and discernible activity trends at the frontier orbital level: (1) increasing the number of fluorine atoms lowers the energy of the π*(M≡C) orbital, explaining the more deshielded chemical shift values; it also leads to an increased electrophilicity and higher reactivity for catalysts up to MoF 6 , prior to a sharp decrease in reactivity for MoF 9 due to the formation of stable metallacyclobutadiene intermediates; (2) the silica-supported catalysts are less active than their molecular analogues because they are less electrophilic and dynamic, as revealed by their 13 C NMR chemical shift tensors.

  12. MR imaging of osteonecrosis using frequency selective chemical shift sequences; Neue Aspekte in der MR-Diagnostik der Osteonekrose: Selektive Fett/Wasser-Bildgebung

    Energy Technology Data Exchange (ETDEWEB)

    Duda, S.H. [Abt. fuer Radiologische Diagnostik, Tuebingen Univ. (Germany); Laniado, M. [Abt. fuer Radiologische Diagnostik, Tuebingen Univ. (Germany); Schick, F. [Inst. fuer Physik, Tuebingen Univ. (Germany)

    1993-12-31

    The MR appearance of osteonecrosis was assessed on selective fat- and water images to further evaluate the nature of double-line sign. Conventional T1- and T2-weighted SE and frequency selective chemical shift images of eight patients with avascular necrosis of the femoral head and three patients with bone infarcts were retrospectively reviewed. Eight of 11 patients showed a double-line sign on T2-weighted SE images. In these cases, correlation with selective water images revealed that a chemical shift artifact contributed to appearance and location of the hyperintense line. The authors conclude that chemical shift imaging improves our understanding of the nature of the double-line sign. (orig.) [Deutsch] Das MR-tomographische Erscheinungsbild der Osteonekrose auf selektiven Fett- und Wasserbildern wurde analysiert, um das in der Literatur beschriebene Doppellinienzeichen naeher zu untersuchen. Hierfuer wurden sowohl die herkoemmlichen T1- und T2-gewichteten Spin-Echo-Sequenzen herangezogen, als auch frequenzselektive Bilder, die aufgrund chemischer Verschiebung gewonnen wurden (1,5 T). Es wurden die Untersuchungen von acht Patienten mit avaskulaerer Hueftkopfnekrose und von drei Patienten mit Knocheninfarkten retrospektiv ausgewertet. Acht von 11 Patienten zeigten ein Doppellinienzeichen auf den T2-gewichteten Bildern. Die Korrelation mit den selektiven Wasserbildern ergab, dass durch chemische Verschiebung bedingte Artefakte das Erscheinungsbild und den Ort der hyperintensen Linie beeinflussten. Die Bildgebung mit Hilfe der chemischen Verschiebung verbessert unser Verstaendnis der MRT-Charakteristika der Osteonekrose. (orig.)

  13. GANIL-SPIRAL1-SPIRAL2: Highlights and Perspectives

    Science.gov (United States)

    Gales, S.

    2010-06-01

    GANIL presently offers unique opportunities in nuclear physics and many other fields that arise from not only the provision of low-energy stable beams, fragmentation beams and re-accelerated radioactive species, but also from the availability of a wide range of state-of-the-art spectrometers and instrumentation. A few examples of recent highlights are presented. With the construction of SPIRAL2 over the next few years, GANIL is in a good position to retain its world-leading capability. As selected by the ESFRI committee, the next generation of ISOL facility in Europe is represented by the SPIRAL2 project to be built at GANIL (Caen, France). SPIRAL 2 is based on a high power, CW, superconducting LINAC, delivering 5 mA of deuteron beams at 40 MeV (200 KW) directed on a C converter+ Uranium target and producing therefore more 1013 fissions/s. The expected radioactive beams intensities in the mass range from A = 60 to A = 140, will surpass by two order of magnitude any existing facilities in the world. These unstable atoms will be available at energies between few KeV/n to 15 MeV/n. The same driver will accelerate high intensity (100*A to 1 mA), heavier ions (Ar up to Xe) at maximum energy of 14 MeV/n. Under the 7FP program of European Union called*Preparatory phase*, the SPIRAL2 project has been granted a budget of about 4 M€ to build up an international consortium around this new venture. The status of the construction of SPIRAL2 accelerator and associated physics instruments in collaboration with EU and International partners will be presented.

  14. Quasicrystallography on the spiral of Archimedes

    International Nuclear Information System (INIS)

    Bursill, L.A.

    1990-01-01

    The concept of a spiral lattice is discussed. Some examples of known mineral structures, namely clino asbestos, halloysite and cylindrite, are then interpreted in terms of this structural principle. An example of a synthetic sulphide catalyst spiral structure having atomic dimensions is also described. All of these inorganic spiral structures are based on the sprial of Archimedes. The principles for a new type of crystallography, based on the Archimedian spiral, are then presented. 45 refs., 8 figs

  15. Inspired Spirals. Teaching Art with Art.

    Science.gov (United States)

    Hubbard, Guy

    2001-01-01

    Discusses spirals in nature, man-made objects, and art. Focuses on art that incorporates the spiral, including works by M. C. Escher and Frank Lloyd Wright, an African headdress, and a burial urn. Describes activities to help students make spirals of their own, such as constructing a coil clay pot. (CMK)

  16. The Spiral Pattern During Development*

    African Journals Online (AJOL)

    1971-08-07

    Aug 7, 1971 ... which are destined to become the limb areas bud out laterally. Fig. 8. The early cells, which are destined to develop into the upper and the lower limbs, after lateral budding has occurred. Fig. 11 demonstrates the human embryo of about 5 mm. CR length and age of about 32 days. The spiral pattern is.

  17. A study of spiral galaxies

    International Nuclear Information System (INIS)

    Wevers, B.M.H.R.

    1984-01-01

    Attempts have been made to look for possible correlations between integral properties of spiral galaxies as a function of morphological type. To investigate this problem, one needs the detailed distribution of both the gaseous and the stellar components for a well-defined sample of spiral galaxies. A sample of about 20 spiral galaxies was therefore defined; these galaxies were observed in the 21 cm neutral hydrogen line with the Westerbork Synthesis Radio Telescope and in three broad-band optical colours with the 48-inch Palomar Smidt Telescope. First, an atlas of the combined radio and optical observations of 16 nearby northern-hemisphere spiral galaxies is presented. Luminosity profiles are discussed and the scale lengths of the exponential disks and extrapolated central surface brightnesses are derived, as well as radial color distributions; azimuthal surface brightness distributions and rotation curves. Possible correlations with optical features are investigated. It is found that 20 to 50 per cent of the total mass is in the disk. (Auth.)

  18. Reproducibility and influencing factors of 31P MR spectroscopy in rabbit liver with two-dimensional chemical shift imaging

    International Nuclear Information System (INIS)

    Yu Risheng; Sun Jianzhong; Ding Wenhong; Xu Xiufang; Wang Zhikang

    2009-01-01

    Objective: To investigate the reproducibility and influencing factors of relative quantification of phosphorus metabolites with two-dimensional chemical shift imaging (2D CSI) in rabbit liver. Methods: Using 2D CSI MRS, 500 ml phosphate (NaH 2 PO 4 ) solution phantom with 0.05 mol/L concentration and one healthy rabbit were scanned 30 times respectively in one day and rescanned 30 times in the next day, and the stability of MR scanner and reproducibility of within-run and between-days in the same individual were analyzed. Each of thirty rabbits was scanned and rescanned one time respectively in different days, and the reproducibility of between-days in one group was analyzed. The data were statistically analyzed with t tests. Results: (1) Phosphate solution phantom had a good reproducibility of within-run with the coefficient variation (CV) of 4.92% and 5.12% respectively in different two days. No significant change of phosphorus metabolites was detected in between-days, which was 16.68±0.82 and 16.56± 0.85 respectively (t=0.665, P>0.05). (2) The CV of metabolites in one healthy rabbit ranged from 8.04% to 34.13%. Among the metabolites, β-ATP had the best reproducibility with the CV less than 10%. PME was 0.88±0.28 and 0.88±0.30, PDE was 4.35±0.66 and 4.35±0.66, Pi was 0.95±0.30 and 0.97±0.28, α-ATP was 5.58±0.60 and 5.61±0.61, β-ATP was 2.70±0.22 and 2.71± 0.22, γ-ATP was 2.20±0.63 and 2.18±0.44 respectively, no significant changes of metabolites were detected in between-days (P>0.05). (3) The CV of metabolites in 30 healthy rabbits ranged from 8.48% to 36.21%. Among the metabolites, β-ATP had the best reproducibility with CV less than 10%. PME was 0.84±0.30 and 0.79±0.28, PDE was 4.29±0.72 and 3.94±0.84, Pi was 0.91±0.28 and 0.92± 0.31, α-ATP was 5.65±0.66 and 5.36±0.60, β-ATP was 2.71±0.23 and 2.66±0.25, γ-ATP was 2.07±0.29 and 1.99±0.37 respectively, no significant changes of metabolites were detected in between-days (P>0

  19. Computation of the response functions of spiral waves in active media.

    Science.gov (United States)

    Biktasheva, I V; Barkley, D; Biktashev, V N; Bordyugov, G V; Foulkes, A J

    2009-05-01

    Rotating spiral waves are a form of self-organization observed in spatially extended systems of physical, chemical, and biological natures. A small perturbation causes gradual change in spatial location of spiral's rotation center and frequency, i.e., drift. The response functions (RFs) of a spiral wave are the eigenfunctions of the adjoint linearized operator corresponding to the critical eigenvalues lambda=0,+/-iomega. The RFs describe the spiral's sensitivity to small perturbations in the way that a spiral is insensitive to small perturbations where its RFs are close to zero. The velocity of a spiral's drift is proportional to the convolution of RFs with the perturbation. Here we develop a regular and generic method of computing the RFs of stationary rotating spirals in reaction-diffusion equations. We demonstrate the method on the FitzHugh-Nagumo system and also show convergence of the method with respect to the computational parameters, i.e., discretization steps and size of the medium. The obtained RFs are localized at the spiral's core.

  20. Integrated ecological and chemical food web accumulation modeling explains PAH temporal trends during regime shifts in a shallow lake.

    Science.gov (United States)

    Kong, Xiangzhen; He, Wei; Qin, Ning; Liu, Wenxiu; Yang, Bin; Yang, Chen; Xu, Fuliu; Mooij, Wolf M; Koelmans, Albert A

    2017-08-01

    Shallow lakes can switch suddenly from a turbid situation with high concentrations of phytoplankton and other suspended solids to a vegetated state with clear water, and vice versa. These alternative stable states may have a substantial impact on the fate of hydrophobic organic compounds (HOCs). Models that are fit to simulate impacts from these complex interactions are scarce. We developed a contaminant fate model which is linked to an ecosystem model (PCLake) for shallow lakes. This integrated model was successful in simulating long-term dynamics (1953-2012) of representative polycyclic aromatic hydrocarbons (PAHs) in the main biotic and abiotic components in a large shallow lake (Chaohu in China), which has undergone regime shifts in this period. Historical records from sediment cores were used to evaluate the model. The model revealed that regime shifts in shallow lakes had a strong impact on the fate of less hydrophobic compounds due to the large storage capacity of macrophytes, which accumulated up to 55.6% of phenanthrene in the clear state. The abrupt disappearance of macrophytes after the regime shift resulted in a sudden change in phenanthrene distribution, as the sediment became the major sink. For more hydrophobic compounds such as benzo(a)pyrene, the modeled impact of the regime shift was negligible for the whole environment, yet large for biotic compartments. This study is the first to provide a full mechanistic analysis of the impact of regime shifts on the fate of PAHs in a real lake ecosystem. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. 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.

  2. Hydrogen Atomic Positions of O-H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with ¹H-NMR Chemical Shifts and X-ray Diffraction Methods.

    Science.gov (United States)

    Siskos, Michael G; Choudhary, M Iqbal; Gerothanassis, Ioannis P

    2017-03-07

    The exact knowledge of hydrogen atomic positions of O-H···O hydrogen bonds in solution and in the solid state has been a major challenge in structural and physical organic chemistry. The objective of this review article is to summarize recent developments in the refinement of labile hydrogen positions with the use of: (i) density functional theory (DFT) calculations after a structure has been determined by X-ray from single crystals or from powders; (ii) ¹H-NMR chemical shifts as constraints in DFT calculations, and (iii) use of root-mean-square deviation between experimentally determined and DFT calculated ¹H-NMR chemical shifts considering the great sensitivity of ¹H-NMR shielding to hydrogen bonding properties.

  3. 31P MAS refocused INADEQUATE spin-echo (REINE) NMR spectroscopy: revealing J coupling and chemical shift two-dimensional correlations in disordered solids.

    Science.gov (United States)

    Guerry, Paul; Smith, Mark E; Brown, Steven P

    2009-08-26

    Two-dimensional (2D) variations in (2)J(P(1),P(1)), (2)J(P(1),P(2)), and (2)J(P(2),P(2)) are obtained--using the REINE (REfocused INADEQUATE spin-Echo) pulse sequence presented by Cadars et al. (Phys. Chem. Chem. Phys. 2007, 9, 92-103)--from pixel-by-pixel fittings of the spin-echo modulation for the 2D correlation peaks due to linked phosphate tetrahedra (P(1)-P(1), P(1)-P(2), P(2)-P(1), and P(2)-P(2)) in a (31)P refocused INADEQUATE solid-state MAS NMR spectrum of a cadmium phosphate glass, 0.575CdO-0.425P(2)O(5). In particular, separate variations for each 2D (31)P REINE peak are obtained which reveal correlations between the J couplings and the (31)P chemical shifts of the coupled nuclei that are much clearer than those evident in previously presented 2D z-filtered (31)P spin-echo spectra. Notably, such correlations between the J couplings and the (31)P chemical shifts are observed even though the conditional probability distributions extracted using the protocol of Cadars et al. (J. Am. Chem. Soc. 2005, 127, 4466-4476) indicate that there is no marked correlation between the (31)P chemical shifts of neighboring phosphate tetrahedra. For 2D peaks at the P(2) (31)P chemical shift in the direct dimension, there can be contributions from chains of three units (P(1)-P(2)-P(1)), chains of four units (P(1)-P(2)-P(2)-P(1)), or longer chains or rings (-P(2)-P(2)-P(2)-): for the representative glass considered here, best fits are obtained assuming a glass comprised predominantly of chains of four units. The following variations are found: (2)J(P(1),P(1)) = 13.4 +/- 0.3 to 14.8 +/- 0.5 Hz, (2)J(P(1),P(2)) = 15.0 +/- 0.3 to 18.2 +/- 0.3 Hz, and (2)J(P(2),P(2)) = 5.9 +/- 0.6 to 9.1 +/- 0.9 Hz from the fits to the P(1)-P(1), P(1)-P(2), and P(2)-P(2) peaks, respectively. The correlation of a particular J coupling with the (31)P chemical shifts of the considered nucleus and the coupled nucleus is quantified by the coefficients C(F(2)) and C(F(1)) that correspond to the

  4. 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. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  5. Low surface brightness spiral galaxies

    International Nuclear Information System (INIS)

    Romanishin, W.

    1980-01-01

    This dissertation presents an observational overview of a sample of low surface brightness (LSB) spiral galaxies. The sample galaxies were chosen to have low surface brightness disks and indications of spiral structure visible on the Palomar Sky Survey. They are of sufficient angular size (diameter > 2.5 arcmin), to allow detailed surface photometry using Mayall 4-m prime focus plates. The major findings of this dissertation are: (1) The average disk central surface brightness of the LSB galaxies is 22.88 magnitude/arcsec 2 in the B passband. (2) From broadband color measurements of the old stellar population, we infer a low average stellar metallicity, on the order of 1/5 solar. (3) The spectra and optical colors of the HII regions in the LSB galaxies indicate a lack of hot ionizing stars compared to HII regions in other late-type galaxies. (4) The average surface mass density, measured within the radius containing half the total mass, is less than half that of a sample of normal late-type spirals. (5) The average LSB galaxy neutral hydrogen mass to blue luminosity ratio is about 0.6, significantly higher than in a sample of normal late-type galaxies. (6) We find no conclusive evidence of an abnormal mass-to-light ratio in the LSB galaxies. (7) Some of the LSB galaxies exhibit well-developed density wave patterns. (8) A very crude calculation shows the lower metallicity of the LSB galaxies compared with normal late-type spirals might be explained simply by the deficiency of massive stars in the LSB galaxies

  6. 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.

  7. 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)

  8. Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods.

    Science.gov (United States)

    Siskos, Michael G; Choudhary, M Iqbal; Gerothanassis, Ioannis P

    2017-05-31

    Numerous gas phase electron diffraction, ultra-fast electron diffraction, X-ray and neutron diffraction experiments on β-dicarbonyl compounds exhibiting enol-enol tautomeric equilibrium, with emphasis on acetylacetone and dibenzoylmethane, have so far been reported with conflicting results on the structural details of the O-HO intramolecular hydrogen bond and resulted in alternative hypotheses on the intramolecular hydrogen bond potential function either a double minimum potential corresponding to two tautomeric forms in equilibrium or a single symmetrical one. We demonstrate herein, firstly, that the DFT calculated OH 1 H NMR chemical shifts of acetylacetone and dibenzoylmethane exhibit a strong linear dependence on the computed OO hydrogen bond length of ∼-50 ppm Å -1 and as a function of the O-HO bond angle of ∼1 ppm per degree, upon the transfer of the hydrogen atom from the ground state toward the transition state. Secondly, the refinement of labile hydrogen atomic positions in intramolecular hydrogen bonds based on the root-mean-square deviation between experimentally determined and DFT calculated 1 H NMR chemical shifts in solution can provide high resolution structures of O-H and O(H)O bond lengths and O-HO bond angles with an accuracy of ∼10 -2 Å and ∼0.5°, respectively. Thirdly, the calculated 1 H NMR chemical shifts in solution of the two ground state tautomers in equilibrium of acetylacetone and dibenzoylmethane are in excellent agreement with the experimental value, even for moderate basis sets for energy minimization. In contrast, the single symmetrical structure in a strongly delocalized system is a transition state with calculated 1 H NMR chemical shifts which strongly deviate from the experimental value. Fourth, the DFT calculated ground state O-H bond lengths of acetylacetone and dibenzoylmethane are in quantitative agreement with the literature data which take into account the effect of quantum nuclear motion. The DFT structural

  9. Hydrogen exchange rate of tyrosine hydroxyl groups in proteins as studied by the deuterium isotope effect on C(zeta) chemical shifts.

    Science.gov (United States)

    Takeda, Mitsuhiro; Jee, Jungoo; Ono, Akira Mei; Terauchi, Tsutomu; Kainosho, Masatsune

    2009-12-30

    We describe a new NMR method for monitoring the individual hydrogen exchange rates of the hydroxyl groups of tyrosine (Tyr) residues in proteins. The method utilizes (2S,3R)-[beta(2),epsilon(1,2)-(2)H(3);0,alpha,beta,zeta-(13)C(4);(15)N]-Tyr, zeta-SAIL Tyr, to detect and assign the (13)C(zeta) signals of Tyr rings efficiently, either by indirect (1)H-detection through 7-8 Hz (1)H(delta)-(13)C(zeta) spin couplings or by direct (13)C(zeta) observation. A comparison of the (13)C(zeta) chemical shifts of three Tyr residues of an 18.2 kDa protein, EPPIb, dissolved in H(2)O and D(2)O, revealed that all three (13)C(zeta) signals in D(2)O appeared at approximately 0.13 ppm ( approximately 20 Hz at 150.9 MHz) higher than those in H(2)O. In a H(2)O/D(2)O (1:1) mixture, however, one of the three signals for (13)C(zeta) appeared as a single peak at the averaged chemical shifts, and the other two appeared as double peaks at exactly the same chemical shifts in H(2)O and D(2)O, in 50 mM phosphate buffer (pH 6.6) at 40 degrees C. These three peaks were assigned to Tyr-36, Tyr-120, and Tyr-30, from the lower to higher chemical shifts, respectively. The results indicate that the hydroxyl proton of Tyr-120 exchanges faster than a few milliseconds, whereas those of Tyr-30 and Tyr-36 exchange more slowly. The exchange rate of the Tyr-30 hydroxyl proton, k(ex), under these conditions was determined by (13)C NMR exchange spectroscopy (EXSY) to be 9.2 +/- 1.1 s(-1). The Tyr-36 hydroxyl proton, however, exchanges too slowly to be determined by EXSY. These profound differences among the hydroxyl proton exchange rates are closely related to their relative solvent accessibility and the hydrogen bonds associated with the Tyr hydroxyl groups in proteins.

  10. 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...

  11. The different star formation histories of blue and red spiral and elliptical galaxies

    Science.gov (United States)

    Tojeiro, Rita; Masters, Karen L.; Richards, Joshua; Percival, Will J.; Bamford, Steven P.; Maraston, Claudia; Nichol, Robert C.; Skibba, Ramin; Thomas, Daniel

    2013-06-01

    We study the spectral properties of intermediate mass galaxies (M* ˜ 1010.7 M⊙) as a function of colour and morphology. We use Galaxy Zoo to define three morphological classes of galaxies, namely early types (ellipticals), late-type (disc-dominated) face-on spirals and early-type (bulge-dominated) face-on spirals. We classify these galaxies as blue or red according to their Sloan Digital Sky Survey (SDSS) g - r colour and use the spectral fitting code Versatile Spectral Analyses to calculate time-resolved star formation histories, metallicity and total starlight dust extinction from their SDSS fibre spectra. We find that red late-type spirals show less star formation in the last 500 Myr than blue late-type spirals by up to a factor of 3, but share similar star formation histories at earlier times. This decline in recent star formation explains their redder colour: their chemical and dust content are the same. We postulate that red late-type spirals are recent descendants of blue late-type spirals, with their star formation curtailed in the last 500 Myr. The red late-type spirals are however still forming stars ≃17 times faster than red ellipticals over the same period. Red early-type spirals lie between red late-type spirals and red ellipticals in terms of recent-to-intermediate star formation and dust content. Therefore, it is plausible that these galaxies represent an evolutionary link between these two populations. They are more likely to evolve directly into red ellipticals than red late-type spirals, which show star formation histories and dust content closer to blue late-type spirals. Blue ellipticals show similar star formation histories as blue spirals (regardless of type), except that they have formed less stars in the last 100 Myr. However, blue ellipticals have different dust content, which peaks at lower extinction values than all spiral galaxies. Therefore, many blue ellipticals are unlikely to be descendants of blue spirals, suggesting there may

  12. Multiferroic Magnetic Spirals Induced by Random Magnetic Exchanges

    Science.gov (United States)

    Scaramucci, Andrea; Shinaoka, Hiroshi; Mostovoy, Maxim V.; Müller, Markus; Mudry, Christopher; Troyer, Matthias; Spaldin, Nicola A.

    2018-01-01

    Multiferroism can originate from the breaking of inversion symmetry caused by magnetic-spiral order. The usual mechanism for stabilizing a magnetic spiral is competition between magnetic exchange interactions differing by their range and sign, such as nearest-neighbor and next-nearest-neighbor interactions. In insulating compounds, it is unusual for these interactions to be both comparable in magnitude and of a strength that can induce magnetic ordering at room temperature. Therefore, the onset temperatures for multiferroism through this mechanism are typically low. By considering a realistic model for multiferroic YBaCuFeO5 , we propose an alternative mechanism for magnetic-spiral order, and hence for multiferroism, that occurs at much higher temperatures. We show, using Monte Carlo simulations and electronic structure calculations based on density functional theory, that the Heisenberg model on a geometrically nonfrustrated lattice with only nearest-neighbor interactions can have a spiral phase up to high temperature when frustrating bonds are introduced randomly along a single crystallographic direction as caused, e.g., by a particular type of chemical disorder. This long-range correlated pattern of frustration avoids ferroelectrically inactive spin-glass order. Finally, we provide an intuitive explanation for this mechanism and discuss its generalization to other materials.

  13. Multiple mechanisms quench passive spiral galaxies

    Science.gov (United States)

    Fraser-McKelvie, Amelia; Brown, Michael J. I.; Pimbblet, Kevin; Dolley, Tim; Bonne, Nicolas J.

    2018-02-01

    We examine the properties of a sample of 35 nearby passive spiral galaxies in order to determine their dominant quenching mechanism(s). All five low-mass (M⋆ environments. We postulate that cluster-scale gas stripping and heating mechanisms operating only in rich clusters are required to quench low-mass passive spirals, and ram-pressure stripping and strangulation are obvious candidates. For higher mass passive spirals, while trends are present, the story is less clear. The passive spiral bar fraction is high: 74 ± 15 per cent, compared with 36 ± 5 per cent for a mass, redshift and T-type matched comparison sample of star-forming spiral galaxies. The high mass passive spirals occur mostly, but not exclusively, in groups, and can be central or satellite galaxies. The passive spiral group fraction of 74 ± 15 per cent is similar to that of the comparison sample of star-forming galaxies at 61 ± 7 per cent. We find evidence for both quenching via internal structure and environment in our passive spiral sample, though some galaxies have evidence of neither. From this, we conclude no one mechanism is responsible for quenching star formation in passive spiral galaxies - rather, a mixture of mechanisms is required to produce the passive spiral distribution we see today.

  14. 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.

  15. Solid-state NMR chemical-shift perturbations indicate domain reorientation of the DnaG primase in the primosome of Helicobacter pylori

    Energy Technology Data Exchange (ETDEWEB)

    Gardiennet, Carole [Université de Lorraine, CNRS, CRM2, UMR 7036 (France); Wiegand, Thomas [ETH Zurich, Physical Chemistry (Switzerland); Bazin, Alexandre [Université de Lyon 1, Molecular Microbiology and Structural Biochemistry, Labex Ecofect, UMR 5086 CNRS (France); Cadalbert, Riccardo [ETH Zurich, Physical Chemistry (Switzerland); Kunert, Britta; Lacabanne, Denis [Université de Lyon 1, Molecular Microbiology and Structural Biochemistry, Labex Ecofect, UMR 5086 CNRS (France); Gutsche, Irina [Université Grenoble Alpes, Institut de Biologie Structurale (IBS), CNRS, IBS, CEA, IBS (France); Terradot, Laurent, E-mail: l.terradot@ibcp.fr [Université de Lyon 1, Molecular Microbiology and Structural Biochemistry, Labex Ecofect, UMR 5086 CNRS (France); Meier, Beat H., E-mail: beme@ethz.ch [ETH Zurich, Physical Chemistry (Switzerland); Böckmann, Anja, E-mail: a.bockmann@ibcp.fr [Université de Lyon 1, Molecular Microbiology and Structural Biochemistry, Labex Ecofect, UMR 5086 CNRS (France)

    2016-03-15

    We here investigate the interactions between the DnaB helicase and the C-terminal domain of the corresponding DnaG primase of Helicobacter pylori using solid-state NMR. The difficult crystallization of this 387 kDa complex, where the two proteins interact in a six to three ratio, is circumvented by simple co-sedimentation of the two proteins directly into the MAS-NMR rotor. While the amount of information that can be extracted from such a large protein is still limited, we can assign a number of amino-acid residues experiencing significant chemical-shift perturbations upon helicase-primase complex formation. The location of these residues is used as a guide to model the interaction interface between the two proteins in the complex. Chemical-shift perturbations also reveal changes at the interaction interfaces of the hexameric HpDnaB assembly on HpDnaG binding. A structural model of the complex that explains the experimental findings is obtained.

  16. 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....

  17. Spiral 2 the scientific objectives

    International Nuclear Information System (INIS)

    2006-06-01

    The French ministry of research took the decision to build Spiral-2 in May 2005. Its construction costs are estimated to 130 million euros while its operating costs will near 8.5 million euros per year. The construction works will last 5 years. The Spiral-2 facility is based on a high power, superconducting driver Linac, which will deliver a high intensity, 40 MeV deuteron beam as well as a variety of heavy-ion beams with mass over charge ratio equal to 3 and energy up to 14.5 MeV/nucleon. Using a carbon converter, fast neutrons from the breakup of the 5 mA of deuterons impinging on a uranium carbide target will induce a rate of up to 10 14 fissions/s. The radioactive ion beam intensities in the mass range from A = 60 to 140 will be of the order of 10 6 to 10 11 particles/s surpassing by one or two orders-of-magnitude any existing facility in the world. A direct irradiation of the UC 2 target with 3,4 He, 6,7 Li or 12 C may also be used. Different production targets will be used to produce high-intensity beams of light radioactive species with the Isol technique. The extracted radioactive ion beam will be accelerated to energies up to 20 MeV/nucleons by the existing Cime cyclotron. One of the most important features of the future Ganil accelerator complex will be the capability of delivering up to 5 stable or radioactive beams simultaneously in the energy range from the keV to several tens of MeV/nucleons. The document details also the future contribution of Spiral-2 concerning the structure of exotic nuclei, the thermodynamical aspects of nuclear matter, nucleosynthesis, the fundamental basic interactions, and the use of neutrons. (A.C.)

  18. Spiral 2 the scientific objectives

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2006-06-15

    The French ministry of research took the decision to build Spiral-2 in May 2005. Its construction costs are estimated to 130 million euros while its operating costs will near 8.5 million euros per year. The construction works will last 5 years. The Spiral-2 facility is based on a high power, superconducting driver Linac, which will deliver a high intensity, 40 MeV deuteron beam as well as a variety of heavy-ion beams with mass over charge ratio equal to 3 and energy up to 14.5 MeV/nucleon. Using a carbon converter, fast neutrons from the breakup of the 5 mA of deuterons impinging on a uranium carbide target will induce a rate of up to 10{sup 14} fissions/s. The radioactive ion beam intensities in the mass range from A = 60 to 140 will be of the order of 10{sup 6} to 10{sup 11} particles/s surpassing by one or two orders-of-magnitude any existing facility in the world. A direct irradiation of the UC{sub 2} target with {sup 3,4}He, {sup 6,7}Li or {sup 12}C may also be used. Different production targets will be used to produce high-intensity beams of light radioactive species with the Isol technique. The extracted radioactive ion beam will be accelerated to energies up to 20 MeV/nucleons by the existing Cime cyclotron. One of the most important features of the future Ganil accelerator complex will be the capability of delivering up to 5 stable or radioactive beams simultaneously in the energy range from the keV to several tens of MeV/nucleons. The document details also the future contribution of Spiral-2 concerning the structure of exotic nuclei, the thermodynamical aspects of nuclear matter, nucleosynthesis, the fundamental basic interactions, and the use of neutrons. (A.C.)

  19. The rotation of spiral galaxies.

    Science.gov (United States)

    Rubin, V C

    1983-06-24

    There is accumulating evidence that as much as 90 percent of the mass of the universe is nonluminous and is clumped, halo-like, around individual galaxies. The gravitational force of this dark matter is presumed to be responsible for the high rotational velocities of stars and gas in the disks of spiral galaxie. At present, the form of the dark matter is unknown. Possible candidates span a range in mass of 10(70), from non-zero-mass neutrinos to massive black holes.

  20. 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. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. 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

  2. Comparison of CT and chemical-shift MRI for differentiating thymoma from non-thymomatous conditions in myasthenia gravis: value of qualitative and quantitative assessment

    International Nuclear Information System (INIS)

    Priola, A.M.; Priola, S.M.; Gned, D.; Giraudo, M.T.; Fornari, A.; Veltri, A.

    2016-01-01

    Aim: To evaluate the usefulness of computed tomography (CT) and chemical-shift magnetic resonance imaging (MRI) in patients with myasthenia gravis (MG) for differentiating thymoma (THY) from thymic lymphoid hyperplasia (TLH) and normal thymus (NT), and to determine which technique is more accurate. Materials and methods: Eighty-three patients with generalised MG who underwent surgery were divided into the TLH/NT group (A; 65 patients) and THY group (B; 24 patients). Differences in qualitative characteristics and quantitative data (CT: radiodensity in Hounsfield units; MRI: signal intensity index [SII]) between groups were tested using Fisher's exact test and Student's t-test. Logistic regression models were estimated for both qualitative and quantitative analyses. At quantitative analysis, discrimination abilities were determined according to the area under the receiver operating characteristic (ROC) curve (AUROC) with computation of optimal cut-off points. The diagnostic accuracies of CT and MRI were compared using McNemar's test. Results: At qualitative assessment, MRI had higher accuracy than CT (96.4%, 80/83 and 86.7%, 72/83, respectively). At quantitative analysis, both the radiodensity and SII were significantly different between groups (p<0.0001). For CT, at quantitative assessment, the AUROC of the radiodensity in discriminating between groups was 0.904 (optimal cut-off point, 20 HU) with an accuracy of 77.1% (64/83). For MRI, the AUROC of the SII was 0.989 (optimal cut-off point, 7.766%) with an accuracy of 96.4% (80/83), which was significantly higher than CT (p<0.0001). By using optimal cut-off points for cases with an erroneous diagnosis at qualitative assessment, accuracy improved both for CT (89.2%, 74/83) and MRI (97.6%, 81/83). Conclusion: Quantitative analysis is useful in evaluating patients with MG and improves the diagnostic accuracy of CT and MRI based on qualitative assessment. Chemical-shift MRI is more reliable than CT in

  3. The DESIR Facility at SPIRAL2

    Indian Academy of Sciences (India)

    Beams from the low-energy branch of the separator spectrometer S3 and from SPIRAL1 will allow complementary studies of refrac- tory elements produced by means of fusion reactions as well as of light and intense exotic beams, respectively. Keywords. SPIRAL2; low-energy facility; nuclear physics; weak interaction; astro-.

  4. ANGULAR-MOMENTUM IN BINARY SPIRAL GALAXIES

    NARCIS (Netherlands)

    OOSTERLOO, T

    In order to investigate the relative orientations of spiral galaxies in pairs, the distribution of the angle between the spin-vectors for a new sample of 40 binary spiral galaxies is determined. From this distribution it is found, contrary to an earlier result obtained by Helou (1984), that there is

  5. Scaling effects in spiral capsule robots.

    Science.gov (United States)

    Liang, Liang; Hu, Rong; Chen, Bai; Tang, Yong; Xu, Yan

    2017-04-01

    Spiral capsule robots can be applied to human gastrointestinal tracts and blood vessels. Because of significant variations in the sizes of the inner diameters of the intestines as well as blood vessels, this research has been unable to meet the requirements for medical applications. By applying the fluid dynamic equations, using the computational fluid dynamics method, to a robot axial length ranging from 10 -5 to 10 -2  m, the operational performance indicators (axial driving force, load torque, and maximum fluid pressure on the pipe wall) of the spiral capsule robot and the fluid turbulent intensity around the robot spiral surfaces was numerically calculated in a straight rigid pipe filled with fluid. The reasonableness and validity of the calculation method adopted in this study were verified by the consistency of the calculated values by the computational fluid dynamics method and the experimental values from a relevant literature. The results show that the greater the fluid turbulent intensity, the greater the impact of the fluid turbulence on the driving performance of the spiral capsule robot and the higher the energy consumption of the robot. For the same level of size of the robot, the axial driving force, the load torque, and the maximum fluid pressure on the pipe wall of the outer spiral robot were larger than those of the inner spiral robot. For different requirements of the operating environment, we can choose a certain kind of spiral capsule robot. This study provides a theoretical foundation for spiral capsule robots.

  6. QS Spiral: Visualizing Periodic Quantified Self Data

    DEFF Research Database (Denmark)

    Larsen, Jakob Eg; Cuttone, Andrea; Jørgensen, Sune Lehmann

    2013-01-01

    In this paper we propose an interactive visualization technique QS Spiral that aims to capture the periodic properties of quantified self data and let the user explore those recurring patterns. The approach is based on time-series data visualized as a spiral structure. The interactivity includes ...

  7. Wavelength conversion of QAM signals in a low loss CMOS compatible spiral waveguide

    DEFF Research Database (Denmark)

    Da Ros, Francesco; Porto da Silva, Edson; Zibar, Darko

    2017-01-01

    We demonstrate wavelength conversion of quadrature amplitude modulation (QAM) signals, including 32-GBd quadrature phase-shift keying and 10-GBd 16-QAM, in a 50-cm long high index doped glass spiral waveguide. The quality of the generated idlers for up to 20 nm of wavelength shift is sufficient...... to achieve a BER performance below the hard decision forward error correction threshold BER performance (...

  8. Bonding and XPS chemical shifts in ZrSiO4 versus SiO2 and ZrO2: Charge transfer and electrostatic effects

    International Nuclear Information System (INIS)

    Guittet, M.J.; Gautier-Soyer, M.; Crocombette, J.P.

    2001-01-01

    The degree of ionic/covalent character in oxides has a great influence on the electronic structure and the material's properties. A simple phenomenological rule is currently used to predict the evolution of covalence/ionicity in mixed oxides compared to the parent ones, and is also widely used to interpret the x-ray photoelectron spectroscopy (XPS) binding-energy shifts of the cations in terms of charge transfer. We test the validity of this simple rule and its application to XPS of mixed oxides with a prototypical system: zircon ZrSiO 4 and parent oxides ZrO 2 and SiO 2 . The ionic charges on Si, Zr, and O were extracted from the density functional theory in the local density approximation calculations in the plane-wave formalism. In agreement with the predictions of the phenomenological rule, the most ionic cation (Zr) becomes more ionic in ZrSiO 4 than in ZrO 2 , while the more covalent one (Si) experiences a corresponding increase in covalence with respect to SiO 2 . The XPS chemical shifts of the O 1s, Si 2p, and Zr 3d 5/2 photoelectron lines in the three oxides were measured and the respective contributions of charge transfer and electrostatic effects (initial state), as well as extra-atomic relaxation effects (final state) evaluated. The validity of the phenomenological rule of mixed oxides used in x-ray electron spectroscopy as well as the opportunity to use the O1s binding-energy shifts to derive a scale of covalence in silicates is discussed

  9. Evaluation of the Aromaticity of a Non-Planar Carbon Nano-Structure by Nucleus-Independent Chemical Shift Criterion: Aromaticity of the Nitrogen- Doped Corannulene

    Directory of Open Access Journals (Sweden)

    A. Reisi-Vanani

    2014-04-01

    Full Text Available Substitution of two or four carbon atoms by nitrogen in the corannulene molecule as a carbon nanostructure was done and the obtained structures were optimized at MP2/6-31G(d level of theory. Calculations of the nucleus-independent chemical shift (NICS were performed to analyze the aromaticity of the corannulene rings and its derivatives upon doping with N at B3LYP/6-31G(d level of theory. Results showed NICS values in six-membered and five-membered rings of two and four N atoms doped corannulene are different and very dependent to number and position of the N atoms. The values of the mean NICS of all N-doped structures are more positive than intact corannulene that show insertion of N atom to the structures causes to decreasing aromaticity of them.

  10. 31P-MR spectroscopy of all regions of the human heart at 1.5 T with acquisition-weighted chemical shift imaging

    International Nuclear Information System (INIS)

    Koestler, H.; Beer, M.; Buchner, S.; Sandstede, J.; Pabst, T.; Kenn, W.; Hahn, D.

    2001-01-01

    Aim: Aim of this study was to show whether or not acquisition-weighted chemical shift imaging (AW-CSI) allows the determination of PCr and ATP in the lateral and posterior wall of the human heart at 1.5 T. Methods: 12 healthy volunteers were examined using a conventional chemical shift imaging (CSI) and an AW-CSI. The sequences differed only in the number of repetitions for each point in k space. A hanning function was used as filter function leading to 7 repetitions in the center of the k space and 0 in the corners. Thus, AW-CSI had the same resolution as the CSI sequence. The results for both sequences were analyzed using identically positioned voxels in the septal, anterior, lateral and posterior wall. Results: The determined averaged AW-CSI signal to noise ratios were higher for PCr by a factor of 1.3 and for ATP by 1.4 than those of CSI. The PCr/ATP ratios were higher by a factor of 1.2 - 1.3 and showed a smaller standard deviation in all locations for AW-CSI. The mean PCr/ATP ratios determined by AW-CSI of septal, lateral and posterior wall were almost identical (1.72 - 1.76), while it was higher in the anterior wall (1.9). Conclusions: The reduced contamination in AW-CSI improves the signal to noise ratio and the determination of the PCr/ATP ratio in cardiac 31 P spectroscopy compared to CSI with the same resolution. The results in volunteers indicate that AW-CSI renders 31 P spectroscopy of the lateral and posterior wall of the human heart feasible for patient studies at 1.5 T. (orig.) [de

  11. Comparison of CT and chemical-shift MRI for differentiating thymoma from non-thymomatous conditions in myasthenia gravis: value of qualitative and quantitative assessment.

    Science.gov (United States)

    Priola, A M; Priola, S M; Gned, D; Giraudo, M T; Fornari, A; Veltri, A

    2016-03-01

    To evaluate the usefulness of computed tomography (CT) and chemical-shift magnetic resonance imaging (MRI) in patients with myasthenia gravis (MG) for differentiating thymoma (THY) from thymic lymphoid hyperplasia (TLH) and normal thymus (NT), and to determine which technique is more accurate. Eighty-three patients with generalised MG who underwent surgery were divided into the TLH/NT group (A; 65 patients) and THY group (B; 24 patients). Differences in qualitative characteristics and quantitative data (CT: radiodensity in Hounsfield units; MRI: signal intensity index [SII]) between groups were tested using Fisher's exact test and Student's t-test. Logistic regression models were estimated for both qualitative and quantitative analyses. At quantitative analysis, discrimination abilities were determined according to the area under the receiver operating characteristic (ROC) curve (AUROC) with computation of optimal cut-off points. The diagnostic accuracies of CT and MRI were compared using McNemar's test. At qualitative assessment, MRI had higher accuracy than CT (96.4%, 80/83 and 86.7%, 72/83, respectively). At quantitative analysis, both the radiodensity and SII were significantly different between groups (pquantitative assessment, the AUROC of the radiodensity in discriminating between groups was 0.904 (optimal cut-off point, 20 HU) with an accuracy of 77.1% (64/83). For MRI, the AUROC of the SII was 0.989 (optimal cut-off point, 7.766%) with an accuracy of 96.4% (80/83), which was significantly higher than CT (pqualitative assessment, accuracy improved both for CT (89.2%, 74/83) and MRI (97.6%, 81/83). Quantitative analysis is useful in evaluating patients with MG and improves the diagnostic accuracy of CT and MRI based on qualitative assessment. Chemical-shift MRI is more reliable than CT in differentiating THYs from non-thymomatous conditions. Copyright © 2015 The Royal College of Radiologists. Published by Elsevier Ltd. All rights reserved.

  12. Electronic structure and (1)H NMR chemical shifts in host-guest complexes of cucurbit[6]uril and sym-tetramethyl cucurbit[6]uril with imidazole derivatives.

    Science.gov (United States)

    Dixit, Priyanka H; Pinjari, Rahul V; Gejji, Shridhar P

    2010-10-14

    Binding patterns and (1)H NMR chemical shifts in the complexes of protonated N-(4-hydroxylphenyl)imidazole (g1), N-(4-aminophenyl)imidazole (g2), 2-phenylimidazole (g3) guests with cucurbit[6]uril (CB[6]), and sym-substituted tetramethyl cucurbit[6]uril (TMeCB[6]) in the gas phase as well as in water have been investigated using the density functional theory. It has been shown that the inclusion complexes of g1 and g2 with CB[6] or TMeCB[6] exhibit selective encapsulation of the phenyl moiety with its substituents binding to portal oxygens on the lower rim of the host and imidazole protons facilitate C-H···O interactions externally with upper rim ureido oxygens. On the other hand, the lowest-energy g3 complex encapsulates the imidazole ring within the host, engendering N-H···O interactions with portal oxygens on the upper rim of the host with the phenyl ring residing outside the cavity owing to an absence of para-substituent and show qualitatively different host-guest binding patterns. Calculated (1)H NMR spectra of the complexes in water reveal shielding of phenyl ring protons within the host cavity which exhibit signals at 0.2-0.5 ppm, whereas the protons of the imidazole ring participating in hydrogen bonded interactions exhibit deshielding, and the corresponding (1)H NMR signals are downshifted by 1.1-1.5 ppm in the spectra compared to those in the unbound guest. (1)H NMR chemical shifts of inclusion complexes thus obtained are in consonant with δ(H) patterns observed in experiments reported in the literature.

  13. An automated system designed for large scale NMR data deposition and annotation: application to over 600 assigned chemical shift data entries to the BioMagResBank from the Riken Structural Genomics/Proteomics Initiative internal database.

    Science.gov (United States)

    Kobayashi, Naohiro; Harano, Yoko; Tochio, Naoya; Nakatani, Eiichi; Kigawa, Takanori; Yokoyama, Shigeyuki; Mading, Steve; Ulrich, Eldon L; Markley, John L; Akutsu, Hideo; Fujiwara, Toshimichi

    2012-08-01

    Biomolecular NMR chemical shift data are key information for the functional analysis of biomolecules and the development of new techniques for NMR studies utilizing chemical shift statistical information. Structural genomics projects are major contributors to the accumulation of protein chemical shift information. The management of the large quantities of NMR data generated by each project in a local database and the transfer of the data to the public databases are still formidable tasks because of the complicated nature of NMR data. Here we report an automated and efficient system developed for the deposition and annotation of a large number of data sets including (1)H, (13)C and (15)N resonance assignments used for the structure determination of proteins. We have demonstrated the feasibility of our system by applying it to over 600 entries from the internal database generated by the RIKEN Structural Genomics/Proteomics Initiative (RSGI) to the public database, BioMagResBank (BMRB). We have assessed the quality of the deposited chemical shifts by comparing them with those predicted from the PDB coordinate entry for the corresponding protein. The same comparison for other matched BMRB/PDB entries deposited from 2001-2011 has been carried out and the results suggest that the RSGI entries greatly improved the quality of the BMRB database. Since the entries include chemical shifts acquired under strikingly similar experimental conditions, these NMR data can be expected to be a promising resource to improve current technologies as well as to develop new NMR methods for protein studies.

  14. A data-oriented self-calibration and robust chemical-shift encoding by using clusterization (OSCAR): Theory, optimization and clinical validation in neuromuscular disorders.

    Science.gov (United States)

    Siracusano, G; La Corte, A; Gaeta, M; Finocchio, G

    2018-01-01

    Multi-echo Chemical Shift-Encoded (CSE) methods for Fat-Water quantification are growing in clinical use due to their ability to estimate and correct some confounding effects. State of the art CSE water/fat separation approaches rely on a multi-peak fat spectrum with peak frequencies and relative amplitudes kept constant over the entire MRI dataset. However, the latter approximation introduces a systematic error in fat percentage quantification in patients where the differences in lipid chemical composition are significant (such as for neuromuscular disorders) because of the spatial dependence of the peak amplitudes. The present work aims to overcome this limitation by taking advantage of an unsupervised clusterization-based approach offering a reliable criterion to carry out a data-driven segmentation of the input MRI dataset into multiple regions. Results established that the presented algorithm is able to identify at least 4 different partitions from MRI dataset under which to perform independent self-calibration routines and was found robust in NMD imaging studies (as evaluated on a cohort of 24 subjects) against latest CSE techniques with either calibrated or non-calibrated approaches. Particularly, the PDFF of the thigh was more reproducible for the quantitative estimation of pathological muscular fat infiltrations, which may be promising to evaluate disease progression in clinical practice. Copyright © 2017 Elsevier Inc. All rights reserved.

  15. Analisa Kekuatan Spiral Bevel Gear Dengan Variasi Sudut Spiral Menggunakan Metode Elemen Hingga

    Directory of Open Access Journals (Sweden)

    Deta Rachmat Andika

    2017-01-01

    Full Text Available Seiring perkembangan zaman,  teknologi roda gigi dituntut untuk mampu mentransmisikan daya yang besar dengan efisiensi yang besar pula. Pada jenis intersecting shaft gear, tipe roda gigi payung spiral (spiral bevel gear  merupakan perkembangan dari roda gigi payung bergigi lurus (straight bevel gear. Kelebihan dari spiral bevel gear antara  lain adalah kemampuan transmisi daya dan efisiensi yang lebih besar pada geometri yang sama serta tidak terlalu berisik. Akan tetapi spiral bevel gear juga mempunyai kelemahan jika dibandingkan dengan straight bevel gear. Selain proses manufaktur yang lebih rumit, profil lengkung gigi spiral ini membuat distribusi tegangan yang terjadi menjadi lebih rumit untuk dimodelkan dengan persamaan matematika. Salah satu pendekatan yang dapat dilakukan adalah dengan menggunakan metode elemen hingga. Penelitian diawali dengan membuat model dari straight bevel gear dan juga spiral bevel gear yang sudut spiralnya divariasikan 20, 35, dan 45 derajat. Model dibuat dengan dimensi yang sama baik diameter maupun jumlah gigi gear. Langkah selanjutnya yaitu perhitungan analitis pada straight bevel gear dimana hasilnya akan dibandingkan dengan hasil simulasi statis. Setelah eror yang terjadi dibawah 15% maka dilakukan simulasi dinamis pada semua model yang telah dibuat yaitu straight bevel dan juga spira bevel gear. Hasil yang didapatkan dari penelitian ini adalah secara keseluruhan spiral bevel gear lebih kuat daripada straight bevel gear pada dimensi dan beban yang sama jika dilihat dari lebih kecilnya tegangan bending dan tegangan kontak maksimum yang terjadi. Tegangan terbesar terjadi pada jenis straight bevel gear baik pada tegangan bending maupun tegangan kontak sedangkan spiral bevel gear dengan variasi sudut Seiring spiral 35 mempunyai nilai tegangan terkecil. Prosntase selisih tegangan bending maksimum yang terjadi antara straight bevel gear dan spiral bevel gear dengan variasi sudut spiral 35 derajat  sebesar 44

  16. On Density Waves in Spiral Galaxies

    Science.gov (United States)

    Grosbol, P.; Patsis, P. A.

    The spiral structure of five ordinary spiral galaxies was studied using deep BVIK' surface photometry maps obtained at the 2.2m ESO/MPI telescope. The detailed shape of the arms was analyzed in terms of the spiral density wave theory. Grand design spirals were found on the K' maps in all five galaxies although at least two would be classified as flocculent on the blue images. In several of the galaxies, bulges with weak oval distortion (~10%) were observed. Dust spirals also continue, in some cases, inside the ILR where the stellar arms terminate. This emphasizes the strong bias of morphological classifications of spiral galaxies based on blue image due to dust and young stars. The 2--armed spirals were systematically found to be wound tighter on I than on K' maps suggesting the existence of a density wave. Locations of the ILR and the 4/1 resonance were estimated based on the arm morphology and the amplitude ratio between the m = 2,4 Fourier components. The wavenumber of the stellar 2--armed pattern is increasing towards the ILR which could suggest that the density wave is associated to the long waved branch of the dispersion relation. A possible scenario is discussed.

  17. Spiral arms in thermally stratified protoplanetary discs

    Science.gov (United States)

    Juhász, Attila; Rosotti, Giovanni P.

    2018-02-01

    Spiral arms have been observed in nearly a dozen protoplanetary discs in near-infrared scattered light and recently also in the submillimetre continuum. While one of the most compelling explanations is that they are driven by planetary or stellar companions, in all but one cases such companions have not yet been detected and there is even ambiguity on whether the planet should be located inside or outside the spirals. Here, we use 3D hydrodynamic simulations to study the morphology of spiral density waves launched by embedded planets taking into account the vertical temperature gradient, a natural consequence of stellar irradiation. Our simulations show that the pitch angle of the spirals in thermally stratified discs is the lowest in the disc mid-plane and increases towards the disc surface. We combine the hydrodynamic simulations with 3D radiative transfer calculations to predict that the pitch angle of planetary spirals observed in the near-infrared is higher than in the submillimetre. We also find that in both cases the spirals converge towards the planet. This provides a new powerful observational method to determine if the perturbing planet is inside or outside the spirals, as well as map the thermal stratification of the disc.

  18. Three-dimensional spirals of atomic layered MoS2.

    Science.gov (United States)

    Zhang, Liming; Liu, Kaihui; Wong, Andrew Barnabas; Kim, Jonghwan; Hong, Xiaoping; Liu, Chong; Cao, Ting; Louie, Steven G; Wang, Feng; Yang, Peidong

    2014-11-12

    Atomically thin two-dimensional (2D) layered materials, including graphene, boron nitride, and transition metal dichalcogenides (TMDs), can exhibit novel phenomena distinct from their bulk counterparts and hold great promise for novel electronic and optoelectronic applications. Controlled growth of such 2D materials with different thickness, composition, and symmetry are of central importance to realize their potential. In particular, the ability to control the symmetry of TMD layers is highly desirable because breaking the inversion symmetry can lead to intriguing valley physics, nonlinear optical properties, and piezoelectric responses. Here we report the first chemical vapor deposition (CVD) growth of spirals of layered MoS2 with atomically thin helical periodicity, which exhibits a chiral structure and breaks the three-dimensional (3D) inversion symmetry explicitly. The spirals composed of tens of connected MoS2 layers with decreasing areas: each basal plane has a triangular shape and shrinks gradually to the summit when spiraling up. All the layers in the spiral assume an AA lattice stacking, which is in contrast to the centrosymmetric AB stacking in natural MoS2 crystals. We show that the noncentrosymmetric MoS2 spiral leads to a strong bulk second-order optical nonlinearity. In addition, we found that the growth of spirals involves a dislocation mechanism, which can be generally applicable to other 2D TMD materials.

  19. 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.

  20. Comparison of qualitative and quantitative evaluation of diffusion-weighted MRI and chemical-shift imaging in the differentiation of benign and malignant vertebral body fractures.

    Science.gov (United States)

    Geith, Tobias; Schmidt, Gerwin; Biffar, Andreas; Dietrich, Olaf; Dürr, Hans Roland; Reiser, Maximilian; Baur-Melnyk, Andrea

    2012-11-01

    The objective of our study was to compare the diagnostic value of qualitative diffusion-weighted imaging (DWI), quantitative DWI, and chemical-shift imaging in a single prospective cohort of patients with acute osteoporotic and malignant vertebral fractures. The study group was composed of patients with 26 osteoporotic vertebral fractures (18 women, eight men; mean age, 69 years; age range, 31 years 6 months to 86 years 2 months) and 20 malignant vertebral fractures (nine women, 11 men; mean age, 63.4 years; age range, 24 years 8 months to 86 years 4 months). T1-weighted, STIR, and T2-weighted sequences were acquired at 1.5 T. A DW reverse fast imaging with steady-state free precession (PSIF) sequence at different delta values was evaluated qualitatively. A DW echo-planar imaging (EPI) sequence and a DW single-shot turbo spin-echo (TSE) sequence at different b values were evaluated qualitatively and quantitatively using the apparent diffusion coefficient. Opposed-phase sequences were used to assess signal intensity qualitatively. The signal loss between in- and opposed-phase images was determined quantitatively. Two-tailed Fisher exact test, Mann-Whitney test, and receiver operating characteristic analysis were performed. Sensitivities, specificities, and accuracies were determined. Qualitative DW-PSIF imaging (delta = 3 ms) showed the best performance for distinguishing between benign and malignant fractures (sensitivity, 100%; specificity, 88.5%; accuracy, 93.5%). Qualitative DW-EPI (b = 50 s/mm(2) [p = 1.00]; b = 250 s/mm(2) [p = 0.50]) and DW single-shot TSE imaging (b = 100 s/mm(2) [p = 1.00]; b = 250 s/mm(2) [p = 0.18]; b = 400 s/mm(2) [p = 0.18]; b = 600 s/mm(2) [p = 0.39]) did not indicate significant differences between benign and malignant fractures. DW-EPI using a b value of 500 s/mm(2) (p = 0.01) indicated significant differences between benign and malignant vertebral fractures. Quantitative DW-EPI (p = 0.09) and qualitative opposed-phase imaging (p = 0

  1. Corrosion of Spiral Rib Aluminized Pipe

    Science.gov (United States)

    2012-08-01

    Large diameter, corrugated steel pipes are a common sight in the culverts that run alongside many Florida roads. Spiral-ribbed aluminized pipe (SRAP) has been widely specified by the Florida Department of Transportation (FDOT) for runoff drainage. Th...

  2. Corrosion of Spiral Rib Aluminized Pipe : [Summary

    Science.gov (United States)

    2012-01-01

    Large diameter, corrugated steel pipes are a common sight in the culverts that run alongside many Florida roads. Spiral-ribbed aluminized pipe (SRAP) has been widely specified by the Florida Department of Transportation (FDOT) for runoff drainage. Th...

  3. Magnetic spiral arms in galaxy haloes

    Science.gov (United States)

    Henriksen, R. N.

    2017-08-01

    We seek the conditions for a steady mean field galactic dynamo. The parameter set is reduced to those appearing in the α2 and α/ω dynamo, namely velocity amplitudes, and the ratio of sub-scale helicity to diffusivity. The parameters can be allowed to vary on conical spirals. We analyse the mean field dynamo equations in terms of scale invariant logarithmic spiral modes and special exact solutions. Compatible scale invariant gravitational spiral arms are introduced and illustrated in an appendix, but the detailed dynamical interaction with the magnetic field is left for another work. As a result of planar magnetic spirals `lifting' into the halo, multiple sign changes in average rotation measures forming a regular pattern on each side of the galactic minor axis, are predicted. Such changes have recently been detected in the Continuum Halos in Nearby Galaxies-an EVLA Survey (CHANG-ES) survey.

  4. Inhibition of thermolysin by phosphonamidate transition-state analogues: measurement of 31P-15N bond lengths and chemical shifts in two enzyme-inhibitor complexes by solid-state nuclear magnetic resonance.

    Science.gov (United States)

    Copié, V; Kolbert, A C; Drewry, D H; Bartlett, P A; Oas, T G; Griffin, R G

    1990-10-02

    31P and 15N chemical shifts and 31P-15N bond lengths have been measured with solid-state NMR techniques in two inhibitors of thermolysin, carbobenzoxy-Glyp-L-Leu-L-Ala (ZGpLA) and carbobenzoxy-L-Phep-L-Leu-L-Ala (ZFpLA), both as free lithium salts and when bound to the enzyme. Binding of both inhibitors to thermolysin results in large changes in the 31P chemical shifts. These changes are more dramatic for the tighter binding inhibitor ZFpLA, where a approximately 20 ppm downfield movement of the 31P isotropic chemical shift (sigma iso) is observed. This shift is due to changes in the shift tensor elements sigma 11 and sigma 22, while sigma 33 remains essentially constant. We observed a similar pattern for ZGpLA, but only a approximately 5 ppm change occurs in sigma iso. The changes in the 15N chemical shifts for both inhibitors are small upon binding, amounting to downfield shifts of 2 and 4 ppm for ZGpLA and ZFpLA, respectively. This indicates that there are no changes in the protonation state of the 15N in either the ZFpLA- or the ZGpLA-thermolysin complex. NMR distance measurements yield a P-N bond length rP-N = 1.68 +/- 0.03 A for the tight binding inhibitor ZFpLA both in its free lithium salt form and in its thermolysin-ZFpLA complex, a distance that is much shorter than the 1.90-A distance reported by X-ray crystallography studies [Holden et al. (1987) Biochemistry 26, 8542-8553].(ABSTRACT TRUNCATED AT 250 WORDS)

  5. Cylindrical spirals in human skeletal muscle.

    Science.gov (United States)

    Carpenter, S; Karpati, G; Robitaille, Y; Melmed, C

    1979-01-01

    Muscle biopsies from two patients revealed that numerous type 2 fibers contained large abnormal areas filled with cylindrical spirals. The cytochemical profile of these cylindrical spirals was sufficiently characteristic that they could be distinguished from tubular aggregates. Their electron microscopic appearance was unmistakable. Their origin and significance are uncertain. The diverse nature of the patients' conditions (cramps and malignancy, and an unusual form of spinocerebellar degeneration) indicate that these abnormal structures are not disease specific.

  6. Wavelet Scattering on the Pitch Spiral

    OpenAIRE

    Lostanlen, Vincent; Mallat, Stéphane

    2016-01-01

    We present a new representation of harmonic sounds that linearizes the dynamics of pitch and spectral envelope, while remaining stable to deformations in the time-frequency plane. It is an instance of the scattering transform, a generic operator which cascades wavelet convolutions and modulus nonlinearities. It is derived from the pitch spiral, in that convolutions are successively performed in time, log-frequency, and octave index. We give a closed-form approximation of spiral scattering coe...

  7. DAMPING OF THE MILKY WAY BAR BY MANIFOLD-DRIVEN SPIRALS

    Energy Technology Data Exchange (ETDEWEB)

    Łokas, Ewa L. [Nicolaus Copernicus Astronomical Center, Polish Academy of Sciences, Bartycka 18, 00-716 Warsaw (Poland)

    2016-10-10

    We describe a new phenomenon of “bar damping” that may have played an important role in shaping the Milky Way bar and bulge as well as its spiral structure. We use a collisionless N -body simulation of a Milky Way–like galaxy initially composed of a dark matter halo and an exponential disk with a Toomre parameter slightly above unity. In this configuration, dominated by the disk in the center, a bar forms relatively quickly, after 1 Gyr of evolution. This is immediately followed by the formation of two manifold-driven spiral arms and the outflow of stars that modifies the potential in the vicinity of the bar, apparently shifting the position of the L {sub 1}/ L {sub 2} Lagrange points. This modification leads to the shortening of the bar and the creation of a next generation of manifold-driven spiral arms at a smaller radius. The process repeats itself a few times over the next 0.5 Gyr resulting in further substantial weakening and shortening of the bar. The time when the damping comes to an end coincides with the first buckling episode in the bar that rebuilds the orbital structure so that no more new spiral arms are formed. The morphology of the bar and the spiral structure at this time show remarkable similarity to the present properties of the Milky Way. Later on, the bar starts to grow rather steadily again, weakened only by subsequent buckling episodes occurring at more distant parts of the disk.

  8. Dark matter in spiral galaxies

    International Nuclear Information System (INIS)

    Albada, T.S. van; Sancisi, R.

    1986-01-01

    Mass models of spiral galaxies based on the observed light distribution, assuming constant M/L for bulge and disc, are able to reproduce the observed rotation curves in the inner regions, but fail to do so increasingly towards and beyond the edge of the visible material. The discrepancy in the outer region can be accounted for by invoking dark matter; some galaxies require at least four times as much dark matter as luminous matter. There is no evidence for a dependence on galaxy luminosity or morphological type. Various arguments support the idea that a distribution of visible matter with constant M/L is responsible for the circular velocity in the inner region, i.e. inside approximately 2.5 disc scalelengths. Luminous matter and dark matter seem to 'conspire' to produce the flat observed rotation curves in the outer region. It seems unlikely that this coupling between disc and halo results from the large-scale gravitational interaction between the two components. Attempts to determine the shape of dark halos have not yet produced convincing results. (author)

  9. SIGNATURES OF LONG-LIVED SPIRAL PATTERNS

    International Nuclear Information System (INIS)

    Martínez-García, Eric E.; González-Lópezlira, Rosa A.

    2013-01-01

    Azimuthal age/color gradients across spiral arms are a signature of long-lived spirals. From a sample of 19 normal (or weakly barred) spirals where we have previously found azimuthal age/color gradient candidates, 13 objects were further selected if a two-armed grand-design pattern survived in a surface density stellar mass map. Mass maps were obtained from optical and near-infrared imaging, by comparison with a Monte Carlo library of stellar population synthesis models that allowed us to obtain the mass-to-light ratio in the J band, (M/L) J , as a function of (g – i) versus (i – J) color. The selected spirals were analyzed with Fourier methods in search of other signatures of long-lived modes related to the gradients, such as the gradient divergence toward corotation, and the behavior of the phase angle of the two-armed spiral in different wavebands, as expected from theory. The results show additional signatures of long-lived spirals in at least 50% of the objects.

  10. SIGNATURES OF LONG-LIVED SPIRAL PATTERNS

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Garcia, Eric E. [Instituto Nacional de Astrofisica, Optica y Electronica (INAOE), Aptdo. Postal 51 y 216, 72000 Puebla, Pue. (Mexico); Gonzalez-Lopezlira, Rosa A., E-mail: ericmartinez@inaoep.mx, E-mail: martinez@astro.unam.mx, E-mail: r.gonzalez@crya.unam.mx [Centro de Radioastronomia y Astrofisica, UNAM, Campus Morelia, Michoacan, C.P. 58089 (Mexico)

    2013-03-10

    Azimuthal age/color gradients across spiral arms are a signature of long-lived spirals. From a sample of 19 normal (or weakly barred) spirals where we have previously found azimuthal age/color gradient candidates, 13 objects were further selected if a two-armed grand-design pattern survived in a surface density stellar mass map. Mass maps were obtained from optical and near-infrared imaging, by comparison with a Monte Carlo library of stellar population synthesis models that allowed us to obtain the mass-to-light ratio in the J band, (M/L){sub J}, as a function of (g - i) versus (i - J) color. The selected spirals were analyzed with Fourier methods in search of other signatures of long-lived modes related to the gradients, such as the gradient divergence toward corotation, and the behavior of the phase angle of the two-armed spiral in different wavebands, as expected from theory. The results show additional signatures of long-lived spirals in at least 50% of the objects.

  11. Chiralities of spiral waves and their transitions

    Science.gov (United States)

    Pan, Jun-ting; Cai, Mei-chun; Li, Bing-wei; Zhang, Hong

    2013-06-01

    The chiralities of spiral waves usually refer to their rotation directions (the turning orientations of the spiral temporal movements as time elapses) and their curl directions (the winding orientations of the spiral spatial geometrical structures themselves). Traditionally, they are the same as each other. Namely, they are both clockwise or both counterclockwise. Moreover, the chiralities are determined by the topological charges of spiral waves, and thus they are conserved quantities. After the inwardly propagating spirals were experimentally observed, the relationship between the chiralities and the one between the chiralities and the topological charges are no longer preserved. The chiralities thus become more complex than ever before. As a result, there is now a desire to further study them. In this paper, the chiralities and their transition properties for all kinds of spiral waves are systemically studied in the framework of the complex Ginzburg-Landau equation, and the general relationships both between the chiralities and between the chiralities and the topological charges are obtained. The investigation of some other models, such as the FitzHugh-Nagumo model, the nonuniform Oregonator model, the modified standard model, etc., is also discussed for comparison.

  12. Chemical shift effect predicting lymph node status in rectal cancer using high-resolution MR imaging with node-for-node matched histopathological validation

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Hongmei; Zhang, Chongda; Ye, Feng; Liu, Yuan; Zhou, Chunwu [Chinese Academy of Medical Sciences and Peking Union Medical College, Department of Diagnostic Radiology, National Cancer Center/Cancer Hospital, ChaoYang District, Beijing (China); Zheng, Zhaoxu [Chinese Academy of Medical Sciences and Peking Union Medical College, Department of Colorectal Oncology, National Cancer Center/Cancer Hospital, ChaoYang District, Beijing (China); Zou, Shuangmei [Chinese Academy of Medical Sciences and Peking Union Medical College, Department of Pathology, National Cancer Center/Cancer Hospital, ChaoYang District, Beijing (China)

    2017-09-15

    To evaluate the value of the chemical shift effect (CSE) as well as other criteria for the prediction of lymph node status. Twenty-nine patients who underwent radical surgery of rectal cancers were studied with pre- and postoperative specimen MRI. Lymph nodes were harvested from transverse whole-mount specimens and compared with in vivo and ex vivo images to obtain a precise slice-for-section match. Preoperative MR characteristics including CSE, as well as other predictors, were evaluated by two readers independently between benign and metastatic nodes. A total of 255 benign and 35 metastatic nodes were obtained; 71.4% and 69.4% of benign nodes were detected with regular CSE for two readers, whereas 80.0% and 74.3% of metastatic nodes with absence of CSE. The CSE rendered areas under the ROC curve (AUC) of 0.879 and 0.845 for predicting nodal status for two readers. The criteria of nodal location, border, signal intensity and minimum distance to the rectal wall were also useful but with AUCs (0.629-0.743) lower than those of CSE. CSE is a reliable predictor for differentiating benign from metastatic nodes. Additional criteria should be taken into account when it is difficult to determine the nodal status by using only a single predictor. (orig.)

  13. Scan time reduction in ²³Na-Magnetic Resonance Imaging using the chemical shift imaging sequence: Evaluation of an iterative reconstruction method.

    Science.gov (United States)

    Weingärtner, Sebastian; Wetterling, Friedrich; Konstandin, Simon; Fatar, Marc; Neumaier-Probst, Eva; Schad, Lothar R

    2015-09-01

    To evaluate potential scan time reduction in (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 (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 (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 scan time reduction with improved image quality compared to conventional methods of scan time saving. Copyright © 2014. Published by Elsevier GmbH.

  14. 2D relayed anisotropy correlation NMR: Characterization of the 13C' chemical shift tensor orientation in the peptide plane of the dipeptide AibAib

    International Nuclear Information System (INIS)

    Heise, Bert; Leppert, Joerg; Wenschuh, Holger; Ohlenschlaeger, Oliver; Goerlach, Matthias; Ramachandran, Ramadurai

    2001-01-01

    An approach to the determination of the orientation of the carbonyl chemical shift (CS) tensor in a 13 C'- 15 N- 1 H dipolar coupled spin network is proposed. The method involves the measurement of the Euler angles of the 13 C'- 15 N and 15 N- 1 H dipolar vectors in the 13 C' CS tensor principal axes system, respectively, via a 13 C- 15 N REDOR experiment and by a 2D relayed anisotropy correlation of the 13 C' CSA (ω 2 ) and 15 N- 1 H dipolar interaction (ω 1 ). Via numerical simulations the sensitivity of the ω 1 cross sections of the 2D spectrum to the Euler angles of the 15 N- 1 H bond vector in the 13 C' CSA frame is shown. Employing the procedure outlined in this work, we have determined the orientation of the 13 C' CS tensor in the peptide plane of the dipeptide AibAib-NH 2 (Aib = α-aminoisobutyric acid). The Euler angles are found to be (χ CN , ψ CN ) = (34 deg. ± 2 deg., 88 deg. ± 2 deg.) and (χ NH , ψ NH ) = (90 deg. ± 10 deg., 80 deg. ± 10 deg.). From the measured Euler angles it is seen that the σ 33 and σ 22 components of the 13 C' CS tensor approximately lie in the peptide plane

  15. 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

  16. Hepatic steatosis assessment with 1H-spectroscopy and chemical shift imaging at 3.0 T before hepatic surgery: Reliable enough for making clinical decisions?

    International Nuclear Information System (INIS)

    Koelblinger, Claus; Krššák, Martin; Maresch, Judith; Wrba, Fritz; Kaczirek, Klaus; Gruenberger, Thomas; Tamandl, Dietmar; Ba-Ssalamah, Ahmed; Berger-Kulemann, Vanessa; Weber, Michael; Schima, Wolfgang

    2012-01-01

    Purpose: To compare the accuracy of liver fat quantification using chemical shift imaging (CSI) and H1 MR-spectroscopy (MRS) at 3.0 T in patients undergoing liver resection. Methods: Totally 35 patients were included in this prospective IRB approved study. The histopathologically assessed liver fat was compared to the hepatic fat fractions calculated with CSI (with and without spleen correction) and MRS. Spearman's rank correlation and Fisher z-test were used for correlation analysis. Sensitivity and specificity regarding the detection of marked steatosis were calculated for the different modalities and compared using the McNemar test. Results: MRS (r = .85) and CSI with spleen correction (r = .85) showed a significantly better correlation (p = .03) with histology compared to CSI without spleen correction (r = .67). Sensitivity and specificity for the detection of marked steatosis was 100% (12/12) and 87% (20/23) for MRS and 92% (11/12) and 83% (19/23) for CSI with spleen correction (p > .12). Conclusion: For the assessment of hepatic steatosis both CSI with spleen correction and MRS at 3.0 T, show a good correlation with histology. CSI without spleen correction should not be used. Sensitivity and specificity for the detection of marked steatosis are high with both modalities. However, results that are scattered around the cut-off values are not reliable enough for clinical decisions.

  17. Comparison of diffusion-weighted images using short inversion time inversion recovery or chemical shift selective pulse as fat suppression in patients with breast cancer

    International Nuclear Information System (INIS)

    Kazama, Toshiki; Nasu, Katsuhiro; Kuroki, Yoshifumi; Nawano, Shigeru; Ito, Hisao

    2009-01-01

    Fat suppression is essential for diffusion-weighted imaging (DWI) in the body. However, the chemical shift selective (CHESS) pulse often fails to suppress fat signals in the breast. The purpose of this study was to compare DWI using CHESS and DWI using short inversion time inversion recovery (STIR) in terms of fat suppression and the apparent diffusion coefficient (ADC) value. DWI using STIR, DWI using CHESS, and contrast-enhanced T1-weighted images were obtained in 32 patients with breast carcinoma. Uniformity of fat suppression, ADC, signal intensity, and visualization of the breast tumors were evaluated. In 44% (14/32) of patients there was insufficient fat suppression in the breasts on DWI using CHESS, whereas 0% was observed on DWI using STIR (P<0.0001). The ADCs obtained for DWI using STIR were 4.3% lower than those obtained for DWI using CHESS (P<0.02); there was a strong correlation of the ADC measurement (r=0.93, P<0.001). DWI using STIR may be excellent for fat suppression; and the ADC obtained in this sequence was well correlated with that obtained with DWI using CHESS. DWI using STIR may be useful when the fat suppression technique in DWI using CHESS does not work well. (author)

  18. Six Decades of Spiral Density Wave Theory

    Science.gov (United States)

    Shu, Frank H.

    2016-09-01

    The theory of spiral density waves had its origin approximately six decades ago in an attempt to reconcile the winding dilemma of material spiral arms in flattened disk galaxies. We begin with the earliest calculations of linear and nonlinear spiral density waves in disk galaxies, in which the hypothesis of quasi-stationary spiral structure (QSSS) plays a central role. The earliest success was the prediction of the nonlinear compression of the interstellar medium and its embedded magnetic field; the earliest failure, seemingly, was not detecting color gradients associated with the migration of OB stars whose formation is triggered downstream from the spiral shock front. We give the reasons for this apparent failure with an update on the current status of the problem of OB star formation, including its relationship to the feathering substructure of galactic spiral arms. Infrared images can show two-armed, grand design spirals, even when the optical and UV images show flocculent structures. We suggest how the nonlinear response of the interstellar gas, coupled with overlapping subharmonic resonances, might introduce chaotic behavior in the dynamics of the interstellar medium and Population I objects, even though the underlying forces to which they are subject are regular. We then move to a discussion of resonantly forced spiral density waves in a planetary ring and their relationship to the ideas of disk truncation, and the shepherding of narrow rings by satellites orbiting nearby. The back reaction of the rings on the satellites led to the prediction of planet migration in protoplanetary disks, which has had widespread application in the exploding data sets concerning hot Jupiters and extrasolar planetary systems. We then return to the issue of global normal modes in the stellar disk of spiral galaxies and its relationship to the QSSS hypothesis, where the central theoretical concepts involve waves with negative and positive surface densities of energy and angular

  19. Angular momentum, accretion, and radial flows in chemodynamical models of spiral galaxies

    NARCIS (Netherlands)

    Pezzulli, G.; Fraternali, F.

    2016-01-01

    Gas accretion and radial flows are key ingredients of the chemical evolution of spiral galaxies. They are also tightly linked to each other (accretion drives radial flows due to angular momentum conservation) and should therefore be modeled simultaneously. We summarize an algorithm that can be used

  20. Proton resonance frequency chemical shift thermometry: experimental design and validation toward high-resolution noninvasive temperature monitoring and in vivo experience in a nonhuman primate model of acute ischemic stroke.

    Science.gov (United States)

    Dehkharghani, S; Mao, H; Howell, L; Zhang, X; Pate, K S; Magrath, P R; Tong, F; Wei, L; Qiu, D; Fleischer, C; Oshinski, J N

    2015-06-01

    Applications for noninvasive biologic temperature monitoring are widespread in biomedicine and of particular interest in the context of brain temperature regulation, where traditionally costly and invasive monitoring schemes limit their applicability in many settings. Brain thermal regulation, therefore, remains controversial, motivating the development of noninvasive approaches such as temperature-sensitive nuclear MR phenomena. The purpose of this work was to compare the utility of competing approaches to MR thermometry by using proton resonance frequency chemical shift. We tested 3 methodologies, hypothesizing the feasibility of a fast and accurate approach to chemical shift thermometry, in a phantom study at 3T. A conventional, paired approach (difference [DIFF]-1), an accelerated single-scan approach (DIFF-2), and a new, further accelerated strategy (DIFF-3) were tested. Phantom temperatures were modulated during real-time fiber optic temperature monitoring, with MR thermometry derived simultaneously from temperature-sensitive changes in the water proton chemical shift (∼0.01 ppm/°C). MR thermometry was subsequently performed in a series of in vivo nonhuman primate experiments under physiologic and ischemic conditions, testing its reproducibility and overall performance. Chemical shift thermometry demonstrated excellent agreement with phantom temperatures for all 3 approaches (DIFF-1: linear regression R(2) = 0.994; P thermometry and present in vivo applications under physiologic and ischemic conditions in a primate stroke model. © 2015 by American Journal of Neuroradiology.

  1. Determination of accurate 1H positions of an alanine tripeptide with anti-parallel and parallel β-sheet structures by high resolution 1H solid state NMR and GIPAW chemical shift calculation.

    Science.gov (United States)

    Yazawa, Koji; Suzuki, Furitsu; Nishiyama, Yusuke; Ohata, Takuya; Aoki, Akihiro; Nishimura, Katsuyuki; Kaji, Hironori; Shimizu, Tadashi; Asakura, Tetsuo

    2012-11-25

    The accurate (1)H positions of alanine tripeptide, A(3), with anti-parallel and parallel β-sheet structures could be determined by highly resolved (1)H DQMAS solid-state NMR spectra and (1)H chemical shift calculation with gauge-including projector augmented wave calculations.

  2. Some INDRA experiments on SPIRAL

    International Nuclear Information System (INIS)

    Cussol, D.; Orr, N.A.

    1997-01-01

    A panel joining members of INDRA collaboration and physicists off collaboration was gathered to debate the question whether the INDRA detector, designed to study multifragmentation with beams of stable nuclei, could be used also in experiments with beams of exotic nuclei. Four experiments were discussed as well as the implied detector modifications. In the frame of experiments with SISSI the study of the multifragmentation as a function of N/Z of the system should answer questions related to the system stability as a function of N/Z and origin of the particles emitted during the collision. Among the experiments with SPIRAL to study de-excitation of hot nuclei the following topics were examined: nuclear stability as a function of N/Z, α-n competition, emission of neutron-rich particles as a function of N/Z, evolution of emission modes near the shell closure. The de-excitation of the resonant excited states through 2p decay will be studied in the following three channels: 1p-1p sequential decay, un-correlated simultaneous 2p emission and correlated simultaneous 2p emission ( 2 He emission). Such experiments were carried out on 6 Be, 12 O and 14 O. The only first two channels were observed so far. The 16 Ne could be a good candidate to observe the third channel. Finally sub-barrier Coulomb fusion experiments were also discussed. Concerning the modifications to be undertaken on INDRA detector two were obvious: a modification at the level of electronics to make possible time-of-flight measurements with silicon detectors and transformations of ionization chambers in Bragg chambers. Simulation studies are under way to test the pertinence and validity of the solution

  3. 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…

  4. Galaxy Zoo: dust in spiral galaxies

    Science.gov (United States)

    Masters, Karen L.; Nichol, Robert; Bamford, Steven; Mosleh, Moein; Lintott, Chris J.; Andreescu, Dan; Edmondson, Edward M.; Keel, William C.; Murray, Phil; Raddick, M. Jordan; Schawinski, Kevin; Slosar, Anže; Szalay, Alexander S.; Thomas, Daniel; Vandenberg, Jan

    2010-05-01

    We investigate the effect of dust on spiral galaxies by measuring the inclination dependence of optical colours for 24276 well-resolved Sloan Digital Sky Survey (SDSS) galaxies visually classified via the Galaxy Zoo project. We find clear trends of reddening with inclination which imply a total extinction from face-on to edge-on of 0.7, 0.6, 0.5 and 0.4mag for the ugri passbands (estimating 0.3mag of extinction in z band). We split the sample into `bulgy' (early-type) and `discy' (late-type) spirals using the SDSS fracdeV (or fDeV) parameter and show that the average face-on colour of `bulgy' spirals is redder than the average edge-on colour of `discy' spirals. This shows that the observed optical colour of a spiral galaxy is determined almost equally by the spiral type (via the bulge-disc ratio and stellar populations), and reddening due to dust. We find that both luminosity and spiral type affect the total amount of extinction, with discy spirals at Mr ~ -21.5mag having the most reddening - more than twice as much as both the lowest luminosity and most massive, bulge-dominated spirals. An increase in dust content is well known for more luminous galaxies, but the decrease of the trend for the most luminous has not been observed before and may be related to their lower levels of recent star formation. We compare our results with the latest dust attenuation models of Tuffs et al. We find that the model reproduces the observed trends reasonably well but overpredicts the amount of u-band attenuation in edge-on galaxies. This could be an inadequacy in the Milky Way extinction law (when applied to external galaxies), but more likely indicates the need for a wider range of dust-star geometries. We end by discussing the effects of dust on large galaxy surveys and emphasize that these effects will become important as we push to higher precision measurements of galaxy properties and their clustering. This publication has been made possible by the participation of more than

  5. Anatomical Variation of Age-Related Changes in Vertebral Bone Marrow Composition Using Chemical Shift Encoding-Based Water–Fat Magnetic Resonance Imaging

    Directory of Open Access Journals (Sweden)

    Thomas Baum

    2018-04-01

    Full Text Available Assessment of vertebral bone marrow composition has been proposed as imaging biomarker for osteoporosis, hematopoietic, and metabolic disorders. We investigated the anatomical variation of age-related changes of vertebral proton density fat fraction (PDFF using chemical shift encoding-based water–fat magnetic resonance imaging (MRI. 156 healthy subjects were recruited (age range 20–29 years: 12/30 males/females; 30–39: 15/9; 40–49: 4/14; 50–59: 9/27; 60–69: 5/19; 70–79: 4/8. An eight-echo 3D spoiled gradient-echo sequence at 3T MRI was used for chemical shift-encoding based water–fat separation at the lumbar spine. Vertebral bodies of L1–L4 were manually segmented to extract PDFF values at each vertebral level. PDFF averaged over L1–L4 was significantly (p < 0.05 higher in males than females in the twenties (32.0 ± 8.0 vs. 27.2 ± 6.0% and thirties (35.3 ± 6.7 vs. 27.3 ± 6.2%. With increasing age, females showed an accelerated fatty conversion of the bone marrow compared to men with no significant (p > 0.05 mean PDFF differences in the forties (32.4 ± 8.4 vs. 34.5 ± 6.8% and fifties (42.0 ± 6.1 vs. 40.5 ± 9.7%. The accelerated conversion process continued resulting in greater mean PDFF values in females than males in the sixties (40.2 ± 6.9 vs. 48.8 ± 7.7%; p = 0.033 and seventies (43.9 ± 7.6 vs. 50.5 ± 8.2%; p = 0.208, though the latter did not reach statistical significance. Relative age-related PDFF change from the twenties to the seventies increased from 16.7% (L1 to 51.4% (L4 in males and 76.8% (L1 to 85.7% (L4 in females. An accelerated fatty conversion of bone marrow was observed in females with increasing age particularly evident after menopause. Relative age-related PDFF changes showed an anatomical variation with most pronounced changes at lower lumbar vertebral levels in both sexes.

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

    International Nuclear Information System (INIS)

    Xia Zhicheng; Nguyen, Bao D.; La Mar, Gerd N.

    2000-01-01

    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

  7. Secular Evolution of Spiral Galaxies

    Science.gov (United States)

    2003-01-01

    recombination (z=1000). Furthermore, the BigBang nucleosynthesis model also requires a signi cantamount of non- baryonic dark matter (Primack 1999) ifthe universe...momentum (as well as energy) outward. Associ-ated with this outward angular momentum transport isan expected secular redistribution of disk matter , co...mode, a secular transfer of energy andangular momentum between the disk matter and thedensity wave. The existence of the phase shift betweenthe

  8. Comparison of modified two-point dixon and chemical shift encoded MRI water-fat separation methods for fetal fat quantification.

    Science.gov (United States)

    Giza, Stephanie A; Miller, Michael R; Parthasarathy, Prasiddha; de Vrijer, Barbra; McKenzie, Charles A

    2018-01-10

    Fetal fat is indicative of the energy balance within the fetus, which may be disrupted in pregnancy complications such as fetal growth restriction, macrosomia, and gestational diabetes. Water-fat separated MRI is a technique sensitive to tissue lipid content, measured as fat fraction (FF), and can be used to accurately measure fat volumes. Modified two-point Dixon and chemical shift encoded MRI (CSE-MRI) are water-fat separated MRI techniques that could be applied to imaging of fetal fat. Modified two-point Dixon has biases present that are corrected in CSE-MRI which may contribute to differences in the fat measurements. To compare the measurement of fetal fat volume and FF by modified two-point Dixon and CSE-MRI. Cross-sectional study for comparison of two MRI pulse sequences. Twenty-one pregnant women with singleton pregnancies. 1.5T, modified two-point Dixon and CSE-MRI. Manual segmentation of total fetal fat volume and mean FF from modified 2-point Dixon and CSE-MRI FF images. Reliability was assessed by calculating the intraclass correlation coefficient (ICC). Agreement was assessed using a one-sample t-test on the fat measurements difference values (modified two-point Dixon - CSE-MRI). The difference scores were tested against a value of 0, which would indicate that the measurements were identical. The fat volume and FF measured by modified two-point Dixon and CSE-MRI had excellent reliability, demonstrated by ICCs of 0.93 (P Technical Efficacy: Stage 1 J. Magn. Reson. Imaging 2018. © 2018 International Society for Magnetic Resonance in Medicine.

  9. Grey and white matter differences in brain energy metabolism in first episode schizophrenia: 31P-MRS chemical shift imaging at 4 Tesla.

    Science.gov (United States)

    Jensen, J Eric; Miller, Jodi; Williamson, Peter C; Neufeld, Richard W J; Menon, Ravi S; Malla, Ashok; Manchanda, Rahul; Schaefer, Betsy; Densmore, Maria; Drost, Dick J

    2006-03-31

    Altered high energy and membrane metabolism, measured with phosphorus magnetic resonance spectroscopy (31P-MRS), has been inconsistently reported in schizophrenic patients in several anatomical brain regions implicated in the pathophysiology of this illness, with little attention to the effects of brain tissue type on the results. Tissue regression analysis correlates brain tissue type to measured metabolite levels, allowing for the extraction of "pure" estimated grey and white matter compartment metabolite levels. We use this tissue analysis technique on a clinical dataset of first episode schizophrenic patients and matched controls to investigate the effect of brain tissue specificity on altered energy and membrane metabolism. In vivo brain spectra from two regions, (a) the fronto-temporal-striatal region and (b) the frontal-lobes, were analyzed from 12 first episode schizophrenic patients and 11 matched controls from a (31)P chemical shift imaging (CSI) study at 4 Tesla (T) field strength. Tissue regression analyses using voxels from each region were performed relating metabolite levels to tissue content, examining phosphorus metabolite levels in grey and white matter compartments. Compared with controls, the first episode schizophrenic patient group showed significantly increased adenosine triphosphate levels (B-ATP) in white matter and decreased B-ATP levels in grey matter in the fronto-temporal-striatal region. No significant metabolite level differences were found in grey or white matter compartments in the frontal cortex. Tissue regression analysis reveals grey and white matter specific aberrations in high-energy phosphates in first episode schizophrenia. Although past studies report inconsistent regional differences in high-energy phosphate levels in schizophrenia, the present analysis suggests more widespread differences that seem to be strongly related to tissue type. Our data suggest that differences in grey and white matter tissue content between past

  10. Spiral CT manifestations of spherical pneumonia

    International Nuclear Information System (INIS)

    Li Xiaohong; Yang Hongwei; Xu Chunmin; Qin Xiu

    2008-01-01

    Objective: To explore the Spiral CT manifestations and differential diagnosis of spherical pneumonia. Methods: 18 cases of spherical pneumonia and 20 cases of peripheral pulmonary carcinoma were selected, both of them were confirmed by clinic and/or pathology. The SCT findings of both groups were compared retrospectively. Results: Main spiral CT findings of spherical pneumonia were showed as followings: square or triangular lesions adjacent to pleura; with irregular shape, blurry, slightly lobulated margin, sometimes with halo sign. Small inflammatory patches and intensified vascular markings around the lesions were seen. Lesions became smaller or vanished after short-term anti-inflammatory treatment. Conclusion: Spherical pneumonia showed some characteristics on Spiral CT scan, which are helpful in diagnosis and differential diagnosis of this disease. (authors)

  11. 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.

    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

  12. Graphite target for the spiral project

    Energy Technology Data Exchange (ETDEWEB)

    Putaux, J.C.; Ducourtieux, M.; Ferro, A.; Foury, P.; Kotfila, L.; Mueller, A.C.; Obert, J.; Pauwels, N.; Potier, J.C.; Proust, J. [Paris-11 Univ., 91 - Orsay (France). Inst. de Physique Nucleaire; Bertrand, P. [Grand Accelerateur National d`Ions Lourds (GANIL), 14 - Caen (France); Loiselet, M. [Universite Catholique de Louvain, Louvain-La-Neuve (Belgium)] [and others

    1996-12-31

    A study of the thermal and physical properties of graphite targets for the SPIRAL project is presented. The main objective is to develop an optimized set-up both mechanically and thermally resistant, presenting good release properties (hot targets with thin slices). The results of irradiation tests concerning the mechanical and thermal resistance of the first prototype of SPIRAL target with conical geometry are presented. The micro-structural properties of the graphite target is also studied, in order to check that the release properties are not deteriorated by the irradiation. Finally, the results concerning the latest pilot target internally heated by an electrical current are shown. (author). 5 refs.

  13. Photometry and mass modeling of spiral galaxies

    International Nuclear Information System (INIS)

    Kent, S.

    1987-01-01

    Recent estimates of the relative contributions of dark and luminous matter to the mass of spiral galaxies are reviewed. In these studies, the galactic mass distribution is modeled on the basis of photometric and kinematic observational data. The accuracy of current photometry is discussed; the three-dimensional structure of spiral galaxies and the techniques used in bulge-disk decomposition are examined; and mass models incorporating rotation curves are presented. The disk mass/luminosity ratios in the red band (corrected for internal extinction) are found to range from 1.6 to 3.2, with no particular radius at which dark matter dominates. 20 references

  14. 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

  15. Lanthanide shift reagents, binding, shift mechanisms and exchange

    International Nuclear Information System (INIS)

    Boer, J.W.M. de

    1977-01-01

    Paramagnetic lanthanide shift reagents, when added to a solution of a substrate, induce shifts in the nuclear magnetic resonance (NMR) spectrum of the substrate molecules. The induced shifts contain information about the structure of the shift reagent substrate complex. The structural information, however, may be difficult to extract because of the following effects: (1) different complexes between shift reagent and substrate may be present in solution, e.g. 1:1 and 1:2 complexes, and the shift observed is a weighed average of the shifts of the substrate nuclei in the different complexes; (2) the Fermi contact interaction, arising from the spin density at the nucleus, contributes to the induced shift; (3) chemical exchange effects may complicate the NMR spectrum. In this thesis, the results of an investigation into the influence of these effects on the NMR spectra of solutions containing a substrate and LSR are presented. The equations describing the pseudo contact and the Fermi contact shift are derived. In addition, it is shown how the modified Bloch equations describing the effect of the chemical exchange processes occurring in the systems studied can be reduced to the familiar equations for a two-site exchange case. The binding of mono- and bifunctional ethers to the shift reagent are reported. An analysis of the induced shifts is given. Finally, the results of the experiments performed to study the exchange behavior of dimethoxyethane and heptafluorodimethyloctanedionato ligands are presented

  16. Overall structure and sugar dynamics of a DNA dodecamer from homo- and heteronuclear dipolar couplings and {sup 31}P chemical shift anisotropy

    Energy Technology Data Exchange (ETDEWEB)

    Wu Zhengrong; Delaglio, Frank [National Institute of Diabetes and Digestive and Kidney Diseases, Laboratory of Chemical Physics (United States); Tjandra, Nico [National Heart, Lung and Blood Institute, National Cancer Institute, National Institutes of Health, Laboratory of Biophysical Chemistry (United States); Zhurkin, Victor B. [National Cancer Institute, National Institutes of Health, Laboratory of Experimental and Computational Biology (United States); Bax, Ad [National Institute of Diabetes and Digestive and Kidney Diseases, Laboratory of Chemical Physics (United States)

    2003-08-15

    The solution structure of d(CGCGAATTCGCG){sub 2} has been determined on the basis of an exceptionally large set of residual dipolar couplings. In addition to the heteronuclear {sup 13}C-{sup 1}H and {sup 15}N-{sup 1}H and qualitative homonuclear {sup 1}H-{sup 1}H dipolar couplings, previously measured in bicelle medium, more than 300 quantitative {sup 1}H-{sup 1}H and 22 {sup 31}P-{sup 1}H dipolar restraints were obtained in liquid crystalline Pf1 medium, and 22 {sup 31}P chemical shift anisotropy restraints. High quality DNA structures can be obtained solely on the basis of these new restraints, and these structures are in close agreement with those calculated previously on the basis of {sup 13}C-{sup 1}H and {sup 15}N-{sup 1}H dipolar couplings. In the newly calculated structures, {sup 31}P-{sup 1}H dipolar and {sup 3}JsubH3{sup '}Psub couplings and {sup 31}P CSA data restrain the phosphodiester backbone torsion angles. The final structure represents a quite regular B-form helix with a modest bending of {approx}10 deg., which is essentially independent of whether or not electrostatic terms are used in the calculation. Combined, the number of homo- and heteronuclear dipolar couplings significantly exceeds the number of degrees of freedom in the system. Results indicate that the dipolar coupling data cannot be fit by a single structure, but are compatible with the presence of rapid equilibria between C2{sup '}-endo and C3{sup '}-endo deoxyribose puckers (sugar switching). The C2{sup '}-H2{sup '}/H2{sup ''} dipolar couplings in B-form DNA are particularly sensitive to sugar pucker and yield the largest discrepancies when fit to a single structure. To resolve these discrepancies, we suggest a simplified dipolar coupling analysis that yields N/S equilibria for the ribose sugar puckers, which are in good agreement with previous analyses of NMR J{sub HH} couplings, with a population of the minor C3{sup '}-endo form higher for

  17. Radial and spiral stream formation in Proteus mirabilis colonies.

    Directory of Open Access Journals (Sweden)

    Chuan Xue

    2011-12-01

    Full Text Available The enteric bacterium Proteus mirabilis, which is a pathogen that forms biofilms in vivo, can swarm over hard surfaces and form a variety of spatial patterns in colonies. Colony formation involves two distinct cell types: swarmer cells that dominate near the surface and the leading edge, and swimmer cells that prefer a less viscous medium, but the mechanisms underlying pattern formation are not understood. New experimental investigations reported here show that swimmer cells in the center of the colony stream inward toward the inoculation site and in the process form many complex patterns, including radial and spiral streams, in addition to previously-reported concentric rings. These new observations suggest that swimmers are motile and that indirect interactions between them are essential in the pattern formation. To explain these observations we develop a hybrid model comprising cell-based and continuum components that incorporates a chemotactic response of swimmers to a chemical they produce. The model predicts that formation of radial streams can be explained as the modulation of the local attractant concentration by the cells, and that the chirality of the spiral streams results from a swimming bias of the cells near the surface of the substrate. The spatial patterns generated from the model are in qualitative agreement with the experimental observations.

  18. Adaptation of the control system in view of SPIRAL integration

    International Nuclear Information System (INIS)

    Lecorche, E.

    1998-01-01

    As soon as the collaboration between the SPIRAL project and the Control Group has been defined, the first implementation of the SPIRAL control system started following various directions. Both the global hardware and software architectures has been specified and some practical works have been undertaken such as the Ethernet network installation or the first SPIRAL oriented software design and coding. (authors)

  19. The dynamics of the spiral galaxy M81

    International Nuclear Information System (INIS)

    Visser, H.C.D.

    1978-01-01

    A detailed comparison of the observations of the spiral galaxy M81 with the density-wave theory for tightly-wound spirals is presented. In particular, hydrogen-line observations are compared with the nonlinear density-wave theory for the gas with the aim of constructing a density-wave model for the spiral galaxy M81

  20. Geometric studies on variable radius spiral cone-beam scanning

    International Nuclear Information System (INIS)

    Ye Yangbo; Zhu Jiehua; Wang Ge

    2004-01-01

    The goal is to perform geometric studies on cone-beam CT scanning along a three-dimensional (3D) spiral of variable radius. First, the background for variable radius spiral cone-beam scanning is given in the context of electron-beam CT/micro-CT. Then, necessary and sufficient conditions are proved for existence and uniqueness of PI lines inside the variable radius 3D spiral. These results are necessary steps toward exact cone-beam reconstruction from a 3D spiral scan of variable radius, adapting Katsevich's formula for the standard helical cone-beam scanning. It is shown in the paper that when the longitudinally projected planar spiral is not always convex toward the origin, the PI line may not be unique in the envelope defined by the tangents of the spiral. This situation can be avoided by using planar spirals whose curvatures are always positive. Using such a spiral, a longitudinally homogeneous region inside the corresponding 3D spiral is constructed in which any point is passed by one and only one PI line, provided the angle ω between planar spiral's tangent and radius is bounded by vertical bar ω-90 deg. vertical bar ≤ε for some positive ε≤32.48 deg. If the radius varies monotonically, this region is larger and one may allow ε≤51.85 deg. Examples for 3D spirals based on logarithmic and Archimedean spirals are given. The corresponding generalized Tam-Danielsson detection windows are also formulated

  1. Results and technical problems of therapeutic vascular embolization with special reference to the use of spirals

    International Nuclear Information System (INIS)

    Grosse-Vorholt, R.; Zeitler, E.

    1980-01-01

    31 therapeutic vascular embolizations were performed: 4 for osteolytic lesions; 24 for renal tumors and 3 for malignant hypertension in 3 patients with chronic pyelonephritis and corresponding bilateral kidney shrinkage with the kidneys left in the patients (-one patient being put on chronic dialysis and 2 having undergone renal transplantation). Opacifying chemical substances (Ethibloc) and nonopacifying chemical substances (Fibrospum, Butyl-2-Cyanoacrylat) were sometimes used for embolization; but most of the time, metal spiral (licenced by Cianturco) were taken, because of the following advantages: Their insertion is simple and easily controlled by fluoroscopy; they cause less pain, and they induce progressive thrombosis in the embolised artery. In cases, however, where catheterisation is difficult or impossible (narrow lumen/collaterals), embolization with chemical substances has to be done in addition to that by spiral. (orig.) [de

  2. 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.

  3. 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

    , in the solution state the 2-bond and 3-bond J(1H–13C) coupling constants have been used to confirm the equilibrium positions. The isotope effects due to deuteriation at the OH position are shown to be superior to chemical shift in determination of equilibrium positions of these almost symmetrical -pyridoyl......-benzoyl methanes. The assignments of the NMR spectra are supported by calculations of the chemical shifts at the DFT level. The equilibrium positions are shown to be different in the liquid and the solid state. In the liquid state the 4-pyridoyl derivative is at the B-form (C-1 is OH), whereas the 2-and 3-pyridoyl...... derivatives are in the A-form. In the solid state all three compounds are on the B-form. The 4-pyridoyl derivative shows unusual deuterium isotope effects in the solid, which are ascribed to a change of the crystal structure of the deuteriated compound...

  4. A nutrient’s downstream spiral

    Science.gov (United States)

    Indicators of a stream’s ability to remove nutrients provide insights on watershed integrity and stream habitat characteristics that are needed to help managers to restore stream ecosystem services. We used the Tracer Additon Spiraling Characterization Curve (TASCC) to mea...

  5. The Distribution of Mass in Spiral Galaxies.

    NARCIS (Netherlands)

    Swaters, Rob; Andersen, David; Bershady, Matthew; Verheijen, Marc

    2002-01-01

    Little is known about the content and distribution of dark matter in spiral galaxies. Mass modeling of any rotation curve can yield an alarming range of results - from entirely halo-dominated, centrally- concentrated dark distributions, to disk-dominated inner potentials with shallow, low density

  6. The surface brightness of spiral galaxies

    International Nuclear Information System (INIS)

    Phillipps, S.; Disney, M.

    1983-01-01

    Correlations between optical surface brightness and the radio properties of spiral galaxies are investigated. It is found that galaxies with high surface brightness are more likely to be strong continuum radio sources and that galaxies with low surface brightness have high 21-cm line emission. (author)

  7. Logarithmic spiral trajectories generated by Solar sails

    Science.gov (United States)

    Bassetto, Marco; Niccolai, Lorenzo; Quarta, Alessandro A.; Mengali, Giovanni

    2018-02-01

    Analytic solutions to continuous thrust-propelled trajectories are available in a few cases only. An interesting case is offered by the logarithmic spiral, that is, a trajectory characterized by a constant flight path angle and a fixed thrust vector direction in an orbital reference frame. The logarithmic spiral is important from a practical point of view, because it may be passively maintained by a Solar sail-based spacecraft. The aim of this paper is to provide a systematic study concerning the possibility of inserting a Solar sail-based spacecraft into a heliocentric logarithmic spiral trajectory without using any impulsive maneuver. The required conditions to be met by the sail in terms of attitude angle, propulsive performance, parking orbit characteristics, and initial position are thoroughly investigated. The closed-form variations of the osculating orbital parameters are analyzed, and the obtained analytical results are used for investigating the phasing maneuver of a Solar sail along an elliptic heliocentric orbit. In this mission scenario, the phasing orbit is composed of two symmetric logarithmic spiral trajectories connected with a coasting arc.

  8. Importance of packing in spiral defect chaos

    Indian Academy of Sciences (India)

    We develop two measures to characterize the geometry of patterns exhibited by the state of spiral defect chaos, a weakly turbulent regime of Rayleigh-Bénard convection. These describe the packing of contiguous stripes within the pattern by quantifying their length and nearest-neighbor distributions. The distributions ...

  9. High-displacement spiral piezoelectric actuators

    Science.gov (United States)

    Mohammadi, F.; Kholkin, A. L.; Jadidian, B.; Safari, A.

    1999-10-01

    A high-displacement piezoelectric actuator, employing spiral geometry of a curved piezoelectric strip is described. The monolithic actuators are fabricated using a layered manufacturing technique, fused deposition of ceramics, which is capable of prototyping electroceramic components with complex shapes. The spiral actuators (2-3 cm in diameter) consisted of 4-5 turns of a lead zirconate titanate ceramic strip with an effective length up to 28 cm. The width was varied from 0.9 to 1.75 mm with a height of 3 mm. When driven by the electric field applied across the width of the spiral wall, the tip of the actuator was found to displace in both radial and tangential directions. The tangential displacement of the tip was about 210 μm under the field of 5 kV/cm. Both the displacement and resonant frequency of the spirals could be tailored by changing the effective length and wall width. The blocking force of the actuator in tangential direction was about 1 N under the field of 5 kV/cm. These properties are advantageous for high-displacement low-force applications where bimorph or monomorph actuators are currently employed.

  10. The Spiral Curriculum. Research into Practice

    Science.gov (United States)

    Johnston, Howard

    2012-01-01

    The Spiral Curriculum is predicated on cognitive theory advanced by Jerome Bruner (1960), who wrote, "We begin with the hypothesis that any subject can be taught in some intellectually honest form to any child at any stage of development." In other words, even the most complex material, if properly structured and presented, can be understood by…

  11. Nobeyama CO Atlas of Nearby Spiral Galaxies

    Science.gov (United States)

    Kuno, N.; Nakai, N.; Sorai, K.; Sato, N..; Yamauchi, A.; Tosaki, T.; Shioya, Y.; Vila-Vilaró, B.; Nishiyama, K.; Ishihara, Y.; Cepa, J.

    BEARS is a 25-beam focal plane array receiver mounted on the Nobeyama 45-m telescope. The combination of the large dish size of the telescope with the excellent performance of this receiver makes it an ideal tool for mapping observations of extended regions of the sky. We present here one of its current applications in a CO mapping survey of nearby spiral galaxies.

  12. A section of a spiral coal chute

    Energy Technology Data Exchange (ETDEWEB)

    Bakhtin, V.N.; Gorodilov, N.N.

    1981-01-01

    A section of a spiral coal chute includes a housing with support brackets. It differs in that to decrease the amount of work necessary for assembly, each support bracket is made with a guide slot and equipped with a pull-out cantilever in the shape of a fork which covers the slot from the lateral sides.

  13. Biofouling of spiral wound membrane systems

    NARCIS (Netherlands)

    Vrouwenvelder, J.S.

    2009-01-01

    Biofouling of spiral wound membrane systems High quality drinking water can be produced with membrane filtration processes like reverse osmosis (RO) and nanofiltration (NF). Because the global demand for fresh clean water is increasing, these membrane technologies will increase in importance in the

  14. SPIRAL2 at GANIL: Status and Perspectives

    Science.gov (United States)

    Gales, S.

    2008-05-01

    To pursue the investigation of a new territory of nuclei with extreme N/Z called ``terra incognita'' several projects, all aiming at the increase by several orders of magnitude of the RIB intensities are now under discussions worldwide. In Europe, two major new projects have been approved recently FAIRatGSI using the so-called ``in-flight'' method and SPIRAL2atGANIL, based on the ISOL method. Both projects were selected in the European Strategic Roadmap For research Infrastructures (ESFRI). The main goal of SPIRAL2 is clearly to extend our knowledge of the limit of existence and the structure of nuclei deeply in the medium and heavy mass region (A = 60 to 140) which is to day an almost unexplored continent. SPIRAL 2 is based on a high power, CW, superconducting driver LINAC, delivering 5 mA of deuteron beams at 40 MeV (200 KW) directed on a C converter+ Uranium target and producing therefore more 1013 fissions/s. The expected radioactive beams intensities for exotic species in the mass range from A = 60 to A = 140, of the order of 106 to 1010 pps will surpass by two order of magnitude any existing facilities in the world. These unstable atoms will be available at energies between few KeV/n to 15 MeV/n. The same driver will accelerate high intensity (100 μA to 1 mA), heavier ions up to Ar at 14 MeV/n producing also proton rich exotic nuclei. In applied areas SPIRAL2 is considered as a powerful variable energy neutron source, a must to study the impact of nuclear fission and fusion on materials. The intensities of these unstable species are excellent opportunities for new tracers and diagnostics either for solid state, material or for radiobiological science and medicine. The ``Go'' decision has been taken in May 2005. The investments and personnel costs amount to 190 M€, for the construction period 2006-2012. Construction of the SPIRAL2 facility is shared by ten French laboratories and a network of international partners. Under the 7FP program of European Union

  15. 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. Copyright © 2014 John Wiley & Sons, Ltd.

  16. Proton Resonance Frequency Chemical Shift Thermometry: Experimental Design and Validation Towards High-Resolution Non-Invasive Temperature Monitoring, and in vivo Experience in a Non-human Primate Model of Acute Ischemic Stroke

    Science.gov (United States)

    Dehkharghani, Seena; Mao, Hui; Howell, Leonard; Zhang, Xiaodong; Pate, K S; Magrath, P R; Tong, Frank; Wei, L; Qiu, D; Fleischer, C; Oshinski, J N

    2016-01-01

    BACKGROUND AND PURPOSE Applications for non-invasive biological temperature monitoring are widespread in biomedicine, and of particular interest in the context of brain temperature regulation, where traditionally costly and invasive monitoring schemes limit their applicability in many settings. Brain thermal regulation therefore remains controversial, motivating the development of non-invasive approaches such as temperature-sensitive NMR phenomena. The purpose of this work was to compare the utility of competing approaches to MR thermometry (MRT) employing proton resonance frequency chemical shift. Three methodologies were tested, hypothesizing the feasibility of a fast and accurate approach to chemical shift thermometry, in a phantom study at 3.0 Tesla. MATERIALS AND METHODS A conventional, paired approach (DIFF-1), an accelerated single-scan approach (DIFF-2), and a new, further accelerated strategy (DIFF-3) were tested. Phantom temperatures were modulated during real-time fiber optic temperature monitoring, with MRT derived simultaneously from temperature-sensitive changes in the water proton chemical shift (~0.01 ppm/°C). MRT was subsequently performed in a series of in vivo non-human primate experiments under physiologic and ischemic conditions testing its reproducibility and overall performance. RESULTS Chemical shift thermometry demonstrated excellent agreement with phantom temperatures for all three approaches (DIFF-1 linear regression R2=0.994, p<0.001, acquisition time 4 min 40 s; DIFF-2 R2=0.996, p<0.001, acquisition time 4 min; DIFF-3 R2=0.998, p<0.001, acquisition time 40 s). CONCLUSION These findings confirm the comparability in performance of three competing approaches MRT, and present in vivo applications under physiologic and ischemic conditions in a primate stroke model. PMID:25655874

  17. Nutrient spiraling in streams and river networks

    Science.gov (United States)

    Ensign, Scott H.; Doyle, Martin W.

    2006-12-01

    Over the past 3 decades, nutrient spiraling has become a unifying paradigm for stream biogeochemical research. This paper presents (1) a quantitative synthesis of the nutrient spiraling literature and (2) application of these data to elucidate trends in nutrient spiraling within stream networks. Results are based on 404 individual experiments on ammonium (NH4), nitrate (NO3), and phosphate (PO4) from 52 published studies. Sixty-nine percent of the experiments were performed in first- and second-order streams, and 31% were performed in third- to fifth-order streams. Uptake lengths, Sw, of NH4 (median = 86 m) and PO4 (median = 96 m) were significantly different (α = 0.05) than NO3 (median = 236 m). Areal uptake rates of NH4 (median = 28 μg m-2 min-1) were significantly different than NO3 and PO4 (median = 15 and 14 μg m-2 min-1, respectively). There were significant differences among NH4, NO3, and PO4 uptake velocity (median = 5, 1, and 2 mm min-1, respectively). Correlation analysis results were equivocal on the effect of transient storage on nutrient spiraling. Application of these data to a stream network model showed that recycling (defined here as stream length ÷ Sw) of NH4 and NO3 generally increased with stream order, while PO4 recycling remained constant along a first- to fifth-order stream gradient. Within this hypothetical stream network, cumulative NH4 uptake decreased slightly with stream order, while cumulative NO3 and PO4 uptake increased with stream order. These data suggest the importance of larger rivers to nutrient spiraling and the need to consider how stream networks affect nutrient flux between terrestrial and marine ecosystems.

  18. GANIL-SPIRAL2: A new era

    Science.gov (United States)

    Gales, Sydney

    2011-05-01

    GANIL presently offers unique opportunities in nuclear physics and many other fields that arise from not only the provision of low-energy stable beams, fragmentation beams and re-accelerated radioactive species, but also from the availability of a wide range of state-of-the-art spectrometers and instrumentation. A few examples of recent highlights are discussed in the present paper. With the construction of SPIRAL2 over the next few years, GANIL is in a good position to retain its world-leading capability. As selected by the ESFRI committee, the next generation of ISOL facility in Europe is represented by the SPIRAL2 project to be built at GANIL (Caen, France). SPIRAL 2 is based on a high power, CW, superconducting LINAC, delivering 5 mA of deuteron beams at 40 MeV (200 KW) directed on a C converter+ Uranium target and producing therefore more than 1013 fissions/s. The expected radioactive beam intensities in the mass range from A = 60 to A = 140, will surpass by two orders of magnitude any existing facilities in the world. These unstable atoms will be available at energies between few KeV/n to 15 MeV/n. The same driver will accelerate high intensity (100 μA to 1 mA), heavier ions (Ar up to Xe) at maximum energy of 14 MeV/n. Under the 7FP program of European Union called *Preparatory phase*, the SPIRAL2 project has been granted a budget of about 4M€ to build up an international consortium around this new venture. The status of the construction of SPIRAL2 accelerator and associated physics instruments in collaboration with EU and International partners will be presented.

  19. Tough Shift

    DEFF Research Database (Denmark)

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

    2015-01-01

    people to change their behavior at home. Leveraging prior research on encouraging reductions in residential energy use through game play, we introduce ShareBuddy: a casual mobile game intended to encourage players not only to reduce, but also to shift their electricity use. We conducted two field studies...... real-world resource use into a game....

  20. Spiral analysis-improved clinical utility with center detection.

    Science.gov (United States)

    Wang, Hongzhi; Yu, Qiping; Kurtis, Mónica M; Floyd, Alicia G; Smith, Whitney A; Pullman, Seth L

    2008-06-30

    Spiral analysis is a computerized method that measures human motor performance from handwritten Archimedean spirals. It quantifies normal motor activity, and detects early disease as well as dysfunction in patients with movement disorders. The clinical utility of spiral analysis is based on kinematic and dynamic indices derived from the original spiral trace, which must be detected and transformed into mathematical expressions with great precision. Accurately determining the center of the spiral and reducing spurious low frequency noise caused by center selection error is important to the analysis. Handwritten spirals do not all start at the same point, even when marked on paper, and drawing artifacts are not easily filtered without distortion of the spiral data and corruption of the performance indices. In this report, we describe a method for detecting the optimal spiral center and reducing the unwanted drawing artifacts. To demonstrate overall improvement to spiral analysis, we study the impact of the optimal spiral center detection in different frequency domains separately and find that it notably improves the clinical spiral measurement accuracy in low frequency domains.

  1. Decametre scale, spiral-shaped landforms in Elysium Planitia, Mars

    Science.gov (United States)

    Balme, M. R.; Gallagher, C.

    2012-04-01

    only two of the dozens of HiRISE images that cover the PRP terrain in western Elysium Planitia. Almost all of the spirals have been found in one specific setting: in the polygonised material between two rubbly plates that have pulled apart. Interestingly, one of these plates is grounded against the ejecta of a c. 2km diameter impact crater (analogous to how fast-ice remains attached to the land in an oceanic sea-ice/shoreline context). The shapes of the margins of these two plates match one another such that the movement of the mobile plate can be reconstructed: it has shifted by 860 m back towards the centre of the western Elysium Basin. Currently, it is not well understood how these features formed. One clue comes from observations of a complex spiral that is bounded by an arcuate ridge on its northeastern margin but by an arcuate fracture or fault offset by transform fractures on its northwestern margin. The transform fractures propagate away from the arcuate fracture as sets of subtly curving troughs and ridges, traceable clockwise in a widening fan-shaped zone. Similarly, the southeastern margin is characterized by a fan-shaped zone of transform troughs and ridges oriented normal to the circumference and widening with clockwise progression. The southwestern margin is bounded by a ridge, albeit subtler and shorter than its counterpart on the northeastern margin. This pattern appears to demonstrate rotation and shear of a region of the polygonised surface and is indicative of a brittle material superposing a ductile substrate. Despite considerable effort, we have been unable to find a direct analogue for these landforms in any of the terrestrial volcanic, glacial, oceanic or periglacial literature, but we note that such quasi-spiral patterns that do exist in geomorphology tend to occur due to rotations or shear. Millimetre-scale spiral fractures have been known to occur in drying precipitates without rotation (Néda et al., Phys. Rev. Lett., 2002) and so, although

  2. Fast spiral-scan atomic force microscopy

    International Nuclear Information System (INIS)

    Mahmood, I A; Reza Moheimani, S O

    2009-01-01

    In this paper, we describe a new scanning technique for fast atomic force microscopy. In this method, the sample is scanned in a spiral pattern instead of the well established raster pattern. A spiral scan can be produced by applying single frequency cosine and sine signals with slowly varying amplitudes to the x-axis and y-axis of an atomic force microscope (AFM) scanner respectively. The use of the single tone input signals allows the scanner to move at high speeds without exciting the mechanical resonance of the device and with relatively small control efforts. Experimental results obtained by implementing this technique on a commercial AFM indicate that high-quality images can be generated at scan frequencies well beyond the raster scans.

  3. Spiral optical designs for nonimaging applications

    Science.gov (United States)

    Zamora, Pablo; Benítez, Pablo; Miñano, Juan C.; Vilaplana, Juan; Buljan, Marina

    2011-10-01

    Manufacturing technologies as injection molding or embossing specify their production limits for minimum radii of the vertices or draft angle for demolding, for instance. In some demanding nonimaging applications, these restrictions may limit the system optical efficiency or affect the generation of undesired artifacts on the illumination pattern. A novel manufacturing concept is presented here, in which the optical surfaces are not obtained from the usual revolution symmetry with respect to a central axis (z axis), but they are calculated as free-form surfaces describing a spiral trajectory around z axis. The main advantage of this new concept lies in the manufacturing process: a molded piece can be easily separated from its mold just by applying a combination of rotational movement around axis z and linear movement along axis z, even for negative draft angles. Some of these spiral symmetry examples will be shown here, as well as their simulated results.

  4. Star distribution in the Orion spiral arm

    International Nuclear Information System (INIS)

    Basharina, T.S.; Pavlovskaya, E.D.; Filippova, A.A.

    1985-01-01

    The structure of the Orion spiral arm is studied by numerical experiments, assuming that in each direction considered the star distribution along the line of sight is a combination of two Gaussian laws. The corresponding parameters are evaluated for four Milky Way fields; the bimodal laws now fit the observations by the chi 2 criterion. In the Orion arm the line-of-sight star densities follow asymmetric curves, steeper at the outer edge of the arm

  5. Dark and visible matter in spiral galaxies

    International Nuclear Information System (INIS)

    Persic, M.; Salucci, P.; Durham Univ.

    1988-01-01

    Exploiting relevant information from the profiles of rotation curves, we calculate the dark-to-luminous mass ratio within the disc size for a sample of 43 spiral galaxies. The values we find, while proving the ubiquitous presence of dark matter, vary with luminosity. Faint and bright galaxies are found to be respectively halo- and disc-dominated in the disc regions. The luminosity sequence turns out to be a dark-to-luminous sequence. (author)

  6. The surface brightness of spiral galaxies

    International Nuclear Information System (INIS)

    Phillipps, S.; Disney, M.

    1983-01-01

    It is proposed that Freeman's discovery that the extrapolated central surface brightness of spiral galaxies is approximately constant can be simply explained if the galaxies contain a spheroidal component which dominates the light in their outer isophotes. Calculations of an effective central surface brightness indicate a wide spread of values. This requires either a wide spread in disc properties or significant spheroidal components or, most probably, both. (author)

  7. Spiral-arm instability: giant clump formation via fragmentation of a galactic spiral arm

    Science.gov (United States)

    Inoue, Shigeki; Yoshida, Naoki

    2018-03-01

    Fragmentation of a spiral arm is thought to drive the formation of giant clumps in galaxies. Using linear perturbation analysis for self-gravitating spiral arms, we derive an instability parameter and define the conditions for clump formation. We extend our analysis to multicomponent systems that consist of gas and stars in an external potential. We then perform numerical simulations of isolated disc galaxies with isothermal gas, and compare the results with the prediction of our analytic model. Our model describes accurately the evolution of the spiral arms in our simulations, even when spiral arms dynamically interact with one another. We show that most of the giant clumps formed in the simulated disc galaxies satisfy the instability condition. The clump masses predicted by our model are in agreement with the simulation results, but the growth time-scale of unstable perturbations is overestimated by a factor of a few. We also apply our instability analysis to derive scaling relations of clump properties. The expected scaling relation between the clump size, velocity dispersion, and circular velocity is slightly different from that given by the Toomre instability analyses, but neither is inconsistent with currently available observations. We argue that the spiral-arm instability is a viable formation mechanism of giant clumps in gas-rich disc galaxies.

  8. Incorporating hydrologic variability into nutrient spiraling

    Science.gov (United States)

    Doyle, Martin W.

    2005-09-01

    Nutrient spiraling describes the path of a nutrient molecule within a stream ecosystem, combining the biochemical cycling processes with the downstream driving force of stream discharge. To date, nutrient spiraling approaches have been hampered by their inability to deal with fluctuating flows, as most studies have characterized nutrient retention within only a small range of discharges near base flow. Here hydrologic variability is incorporated into nutrient spiraling theory by drawing on the fluvial geomorphic concept of effective discharge. The effective discharge for nutrient retention is proposed to be that discharge which, over long periods of time, is responsible for the greatest portion of nutrient retention. A developed analytical model predicts that the effective discharge for nutrient retention will equal the modal discharge for small streams or those with little discharge variability. As modal discharge increases or discharge variability increases, the effective discharge becomes increasingly less than the modal discharge. In addition to the effective discharge, a new metric is proposed, the functionally equivalent discharge, which is the single discharge that will reproduce the magnitude of nutrient retention generated by the full hydrologic frequency distribution when all discharge takes place at that rate. The functionally equivalent discharge was found to be the same as the modal discharge at low hydrologic variability, but increasingly different from the modal discharge at large hydrologic variability. The functionally equivalent discharge provides a simple quantitative means of incorporating hydrologic variability into long-term nutrient budgets.

  9. 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.; hide

    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

  10. Shifting Blame?

    DEFF Research Database (Denmark)

    Garofalo, Orsola; Rott, Christina

    2017-01-01

    either the decision maker or a spokesperson communicates the decided allocation to recipients, who then determine whether to punish either of them. We find that receivers punish both the decision maker and the spokesperson more often, and more heavily, for unfair allocations communicated...... by the spokesperson if there is room for shifting blame. The increased punishment results from the messenger’s style of delivery: spokespersons are more likely than decision makers to express emotional regret instead of rational need. Receivers seem to punish the former style of communication because they view...

  11. Ablation acceleration of macroparticle in spiral magnetic fields

    International Nuclear Information System (INIS)

    Ikuta, Kazunari.

    1981-05-01

    The rocket motion of macroparticles heated by energetic pulses in a spiral magnetic field was studied. The purpose of the present work is to study the ablation acceleration of a macroparticle in a spiral magnetic field with the help of the law of conservation of angular momentum. The basic equation of motion of ablatively accelerated projectile in a spiral magnetic field was derived. Any rocket which is ejecting fully ionized plasma in an intense magnetic field with rotational transform is able to have spin by the law of conservation of momentum. The effect of spiral magnetic field on macroparticle acceleration is discussed. The necessary mass ratio increase exponentially with respect to the field parameter. The spiral field should be employed with care to have only to stabilize the position of macroparticles. As conclusion, it can be said that the ablation acceleration of the projectile in a spiral field can give the accelerated body spin quite easily. (Kato, T.)

  12. Mechanical response of spiral interconnect arrays for highly stretchable electronics

    KAUST Repository

    Qaiser, Nadeem

    2017-11-21

    A spiral interconnect array is a commonly used architecture for stretchable electronics, which accommodates large deformations during stretching. Here, we show the effect of different geometrical morphologies on the deformation behavior of the spiral island network. We use numerical modeling to calculate the stresses and strains in the spiral interconnects under the prescribed displacement of 1000 μm. Our result shows that spiral arm elongation depends on the angular position of that particular spiral in the array. We also introduce the concept of a unit-cell, which fairly replicates the deformation mechanism for full complex hexagon, diamond, and square shaped arrays. The spiral interconnects which are axially connected between displaced and fixed islands attain higher stretchability and thus experience the maximum deformations. We perform tensile testing of 3D printed replica and find that experimental observations corroborate with theoretical study.

  13. Wave-particle dualism of spiral waves dynamics.

    Science.gov (United States)

    Biktasheva, I V; Biktashev, V N

    2003-02-01

    We demonstrate and explain a wave-particle dualism of such classical macroscopic phenomena as spiral waves in active media. That means although spiral waves appear as nonlocal processes involving the whole medium, they respond to small perturbations as effectively localized entities. The dualism appears as an emergent property of a nonlinear field and is mathematically expressed in terms of the spiral waves response functions, which are essentially nonzero only in the vicinity of the spiral wave core. Knowledge of the response functions allows quantitatively accurate prediction of the spiral wave drift due to small perturbations of any nature, which makes them as fundamental characteristics for spiral waves as mass is for the condensed matter.

  14. Backbone and side-chain 1H, 13C, and 15N chemical shift assignments for the apo-form of the lytic polysaccharide monooxygenase NcLPMO9C

    OpenAIRE

    Courtade, Gaston; Wimmer, Reinhard; Dimarogona, Maria; Sandgren, Mats; Eijsink, Vincent; Aachmann, Finn Lillelund

    2016-01-01

    The apo-form of the 23.3 kDa catalytic domain of the AA9 family lytic polysaccharide monooxygenase NcLPMO9C from Neurospora crassa has been isotopically labeled and recombinantly expressed in Pichia pastoris. In this paper, we report the 1H, 13C, and 15N chemical shift assignments of this LPMO. © Springer Verlag. The final publication is available at https://link.springer.com/article/10.1007%2Fs12104-016-9683-x. This is the authors' accepted and refereed manuscript to the article.

  15. Chemical shift assignments for the apo-form of the catalytic domain, the linker region, and the carbohydrate-binding domain of the cellulose-active lytic polysaccharide monooxygenase ScLPMO10C.

    Science.gov (United States)

    Courtade, Gaston; Forsberg, Zarah; Vaaje-Kolstad, Gustav; Eijsink, Vincent G H; Aachmann, Finn L

    2017-10-01

    The apo-form of the 21.4 kDa catalytic domain and the 10.7 kDa carbohydrate binding domain of the AA10 family lytic polysaccharide monooxygenase ScLPMO10C from Streptomyces coelicolor have been isotopically labeled and recombinantly expressed in Escherichia coli. In this paper, we report the 1 H, 13 C, and 15 N chemical shift assignments of each individual domain as well as an ensemble of the assignment for the full-length protein, including its approximately 30-amino acid long linker.

  16. Hypersonic evanescent waves generated with a planar spiral coil.

    Science.gov (United States)

    Stevenson, A C; Araya-Kleinsteuber, B; Sethi, R S; Mehta, H M; Lowe, C R

    2003-09-01

    A planar spiral coil has been used to induce hypersonic evanescent waves in a quartz substrate with the unique ability to focus the acoustic wave down onto the chemical recognition layer. These special sensing conditions were achieved by investigating the application of a radio frequency current to a coaxial waveguide and spiral coil, so that wideband repeating electrical resonance conditions could be established over the MHz to GHz frequency range. At a selected operating frequency of 1.09 GHz, the evanescent wave depth of a quartz crystal hypersonic resonance is reduced to 17 nm, minimising unwanted coupling to the bulk fluid. Verification of the validity of the hypersonic resonance was carried out by characterising the system electrically and acoustically: Impedance calculations of the combined coil and coaxial waveguide demonstrated an excellent fit to the measured data, although above 400 MHz a transition zone was identified where unwanted impedance is parasitic of the coil influence efficiency, so the signal-to-noise ratio is reduced from 3000 to 300. Acoustic quartz crystal resonances at intervals of precisely 13.2138 MHz spacing, from the 6.6 MHz ultrasonic range and onto the desired hypersonic range above 1 GHz, were incrementally detected. Q factor measurements demonstrated that reductions in energy lost from the resonator to the fluid interface were consistent with the anticipated shrinkage of the evanescent wave with increasing operating frequency. Amplitude and frequency reduction in contact with a glucose solution was demonstrated at 1.09 GHz. The complex physical conditions arising at the solid-liquid interface under hypersonic entrainment are discussed with respect to acceleration induced slippage, rupture, longitudinal and shear radiation and multiphase relaxation affects.

  17. Cochlea and other spiral forms in nature and art.

    Science.gov (United States)

    Marinković, Slobodan; Stanković, Predrag; Štrbac, Mile; Tomić, Irina; Ćetković, Mila

    2012-01-01

    The original appearance of the cochlea and the specific shape of a spiral are interesting for both the scientists and artists. Yet, a correlation between the cochlea and the spiral forms in nature and art has been very rarely mentioned. The aim of this study was to investigate the possible correlation between the cochlea and the other spiral objects in nature, as well as the artistic presentation of the spiral forms. We explored data related to many natural objects and examined 13,625 artworks created by 2049 artists. We also dissected 2 human cochleas and prepared histologic slices of a rat cochlea. The cochlea is a spiral, cone-shaped osseous structure that resembles certain other spiral forms in nature. It was noticed that parts of some plants are arranged in a spiral manner, often according to Fibonacci numbers. Certain animals, their parts, or their products also represent various types of spirals. Many of them, including the cochlea, belong to the logarithmic type. Nature created spiral forms in the living world to pack a larger number of structures in a limited space and also to improve their function. Because the cochlea and other spiral forms have a certain aesthetic value, many artists presented them in their works of art. There is a mathematical and geometric correlation between the cochlea and natural spiral objects, and the same functional reason for their formation. The artists' imagery added a new aspect to those domains. Obviously, the creativity of nature and Homo sapiens has no limits--like the infinite distal part of the spiral. Copyright © 2012 Elsevier Inc. All rights reserved.

  18. SPIRAL2 Week 2012 - Slides of the presentations

    International Nuclear Information System (INIS)

    Staley, F.; Jacquemet, M.; Lewitowicz, M.; Bertrand, P.; Tuske, O.; Caruso, A.; Leyge, J.F.; Perrot, L.; Di Giacomo, M.; Ausset, P.; Moscatello, M.H.; Savalle, A.; Rannou, B.; Lambert, M.; Petit, E.; Hulin, X.; Barre-Boscher, N.; Tusseau-Nenez, S.; Tecchio, L.B.

    2013-01-01

    The main goal of the 5. edition of the SPIRAL2 Week is to present and discuss the current status of the SPIRAL2 project in front of a large community of scientists and engineers. The program of the meeting will include presentations on scientific and technical developments related to the baseline project, experiments and theory. The main topics to be discussed at the conference are: -) physics and detectors at SPIRAL2, -) driver accelerators, -) production of radioactive ion beams (RIB), -) safety, -) buildings and infrastructure, -) RIB facilities worldwide, and -) SPIRAL2 preparatory phase. This document is made up of the slides of the presentations

  19. Algorithms for computing efficient, electric-propulsion, spiralling trajectories

    Data.gov (United States)

    National Aeronautics and Space Administration — Develop techniques for rapidly designing many-revolution, electric-propulsion, spiralling trajectories, including the effects of shadowing, gravity harmonics, and...

  20. Self-regulated model of galactic spiral structure formation.

    Science.gov (United States)

    Cartin, Daniel; Khanna, Gaurav

    2002-01-01

    The presence of spiral structure in isolated galaxies is a problem that has only been partially explained by theoretical models. Because the rate and pattern of star formation in the disk must depend only on mechanisms internal to the disk, we may think of the spiral galaxy as a self-regulated system far from equilibrium. This paper uses this idea to look at a reaction-diffusion model for the formation of spiral structures in certain types of galaxies. In numerical runs of the model, spiral structure forms and persists over several revolutions of the disk, but eventually dies out.

  1. Spread of the spiraling white fly Aleurodicus dispersus (Homoptera ...

    African Journals Online (AJOL)

    Spread of the spiraling white fly Aleurodicus dispersus (Homoptera: Aleyrodidae) and its parasitoids Encarcia species (Hymenoptera: Aphelinidae) on horticultural plants in Northwest and Central Nigeria.

  2. Topological Signatures in the Electronic Structure of Graphene Spirals

    DEFF Research Database (Denmark)

    Avdoshenko, Stas.M.; Koskinen, Pekka; Sevincli, Haldun

    2013-01-01

    and graphene systems. Here, we introduce topologically distinct graphene forms - graphene spirals - and employ density-functional theory to investigate their geometric and electronic properties. We found that the spiral topology gives rise to an intrinsic Rashba spin-orbit splitting. Through a Hamiltonian...... constrained by space curvature, graphene spirals have topologically protected states due to time-reversal symmetry. In addition, we argue that the synthesis of such graphene spirals is feasible and can be achieved through advanced bottom-up experimental routes that we indicate in this work....

  3. 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.

  4. Virtual bronchoscopy based on spiral CT images

    Science.gov (United States)

    Englmeier, Karl-Hans; Haubner, Michael; Krapichler, Christian; Schuhmann, Dietrich; Seemann, Mark; Fuerst, H.; Reiser, Maximilian

    1998-06-01

    Purpose: To improve the diagnosis of pathologic modified airways, a visualization system has been developed and tested based on the techniques of digital image analysis, synthesis of spiral CT and the visualization by methods of virtual reality. Materials and Methods: 20 patients with pathologic modifications of the airways (tumors, obstructions) were examined with Spiral-CT. The three-dimensional shape of the airways and the lung tissue is defined by a semiautomatic volume growing method and a following geometric surface reconstruction. This is the basis of a multidimensional display system which visualizes volumes, surfaces and computation results simultaneously. To enable the intuitive and immersive inspection of the airways a virtual reality system, consisting of two graphic engines, a head mounted display system, data gloves and specialized software was integrated. Results: In 20 cases the extension of the pathologic modification of the airways could be visualized with the virtual bronchoscopy. The user interacts with and manipulates the 3D model of the airways in an intuitive and immersive way. In contrast to previously proposed virtual bronchoscopy systems the described method permits truly interactive navigation and detailed exploration of anatomic structures. The system enables a user oriented and fast inspection of the volumetric image data. Conclusion: To support radiological diagnosis with additional information in an easy to use and fast way a virtual bronchoscopy system was developed. It enables the immersive and intuitive interaction with 3D Spiral CTs by truly 3D navigation within the airway system. The complex anatomy of the central tracheobronchial system could be clearly visualized. Peripheral bronchi are displayed up to 5th degree.

  5. Production and post acceleration scheme for spiral

    International Nuclear Information System (INIS)

    Bibet, D.

    2001-01-01

    SPIRAL, the R.I.B. facility of GANIL uses heavy ion beams to produce radioactive atoms inside a thick target. Atoms are ionised in a compact permanent magnet ECR ion source. The compact cyclotron CIME accelerates the radioactive ions in an energy range from 1.7 to 25 MeV/u. The cyclotron acts as a mass separator with resolving power of 2500. Plastic scintillator and silicon detectors are used to tune the machine at a very low intensity. An overview of the facility, stable beam tests results and the R and D program will be presented. (authors)

  6. Controls and automation in the SPIRAL project

    International Nuclear Information System (INIS)

    Bothner, U.; Boulot, A.; Maherault, J.; Martial, L.

    1999-01-01

    The control and automation team of the R and D of Accelerator-Exotic Beam Department has had in the framework of SPIRAL collaboration the following tasks: 1. automation of the resonator high frequency equipment of the CIME cyclotron; 2. automation of the vacuum equipment, i.e. the low energy line (TBE), the CIME cyclotron, the low energy line (BE); 3. automation of load safety for power supply; 4. for each of these tasks a circuitry file based on the SCHEMA software has been worked out. The programs required in the automation of load safety for power supply (STEP5, PROTOOL, DESIGNER 4.1) were developed and implemented for PC

  7. Galaxy Zoo: dust in spiral galaxies star

    OpenAIRE

    Masters, Karen L.; Nichol, Robert; Bamford, Steven; Mosleh, Moein; Lintott, Chris J.; Andreescu, Dan; Edmondson, Edward M.; Keel, William C.; Murray, Phil; Raddick, M. Jordan; Schawinski, Kevin; Slosar, Anze; Szalay, Alexander S.; Thomas, Daniel; Vandenberg, Jan

    2010-01-01

    We investigate the effect of dust on spiral galaxies by measuring the inclination dependence of optical colours for 24 276 well-resolved Sloan Digital Sky Survey (SDSS) galaxies visually classified via the Galaxy Zoo project. We find clear trends of reddening with inclination which imply a total extinction from face-on to edge-on of 0.7, 0.6, 0.5 and 0.4 mag for the ugri passbands (estimating 0.3 mag of extinction in z band). We split the sample into ‘bulgy’ (early-type) and ‘discy’ (late-typ...

  8. Shifting Sugars and Shifting Paradigms

    Science.gov (United States)

    Siegal, Mark L.

    2015-01-01

    No organism lives in a constant environment. Based on classical studies in molecular biology, many have viewed microbes as following strict rules for shifting their metabolic activities when prevailing conditions change. For example, students learn that the bacterium Escherichia coli makes proteins for digesting lactose only when lactose is available and glucose, a better sugar, is not. However, recent studies, including three PLOS Biology papers examining sugar utilization in the budding yeast Saccharomyces cerevisiae, show that considerable heterogeneity in response to complex environments exists within and between populations. These results join similar recent results in other organisms that suggest that microbial populations anticipate predictable environmental changes and hedge their bets against unpredictable ones. The classical view therefore represents but one special case in a range of evolutionary adaptations to environmental changes that all organisms face. PMID:25688600

  9. Shifting sugars and shifting paradigms.

    Directory of Open Access Journals (Sweden)

    Mark L Siegal

    2015-02-01

    Full Text Available No organism lives in a constant environment. Based on classical studies in molecular biology, many have viewed microbes as following strict rules for shifting their metabolic activities when prevailing conditions change. For example, students learn that the bacterium Escherichia coli makes proteins for digesting lactose only when lactose is available and glucose, a better sugar, is not. However, recent studies, including three PLOS Biology papers examining sugar utilization in the budding yeast Saccharomyces cerevisiae, show that considerable heterogeneity in response to complex environments exists within and between populations. These results join similar recent results in other organisms that suggest that microbial populations anticipate predictable environmental changes and hedge their bets against unpredictable ones. The classical view therefore represents but one special case in a range of evolutionary adaptations to environmental changes that all organisms face.

  10. Is there substituent cross-interaction effect in all the conjugated systems containing Cdbnd N polar bond? The substituent effects on the NMR chemical shifts of 2,5-disubstituted pyrimidines

    Science.gov (United States)

    Yuan, Hua; Zhang, Yan; Chen, Chun-Ni; Li, Meng-Yang

    2018-03-01

    The substituent cross-interaction effect in the substituted benzylidene anilines (p-Xsbnd C6H4sbnd CHdbnd Nsbnd C6H4sbnd Y-p) has been observed and widely investigated. In order to investigate whether the substituent cross-interaction effect exist in all the conjugated systems containing Cdbnd N polar bond, this paper employed 2-X-5-Y pyrimidines as the model compounds for study. The influences of substituents X and Y on the 1H NMR and 13C NMR chemical shifts of 2, 5-disubsitituted pyrimidines have been systematically investigated. Quantitative structure-chemical shifts relationship models have been built for δ(H4,6), δ(C2), δ(C4,6) and δ(C5) with four to six molecular descriptors. These models were confirmed of good stability and predictive performances by leave-one-out cross validation. This study indicates that the substituent effects of 2,5-disubstituted pyrimidines are much more complex than that of the substituted benzylidene anilines. More structural factors besides of Hammett parameter should be taken into consideration. Different from the substituted benzylidene anilines, the cross-interaction effect (Δσ2) of substituents X and Y has little contribution to δ(H4,6), δ(C2), δ(C5) and δ(C4,6) of 2,5-disubstituted pyrimidines.

  11. Novel application of chemical shift gradient echo in- and opposed-phase sequences in 3 T MRI for the detection of H-MRS visible lipids and grading of glioma.

    Science.gov (United States)

    Ramli, Norlisah; Khairy, Azua Mohd; Seow, Pohchoo; Tan, Li Kuo; Wong, Jeannie Hsiu Ding; Ganesan, Dharmendra; Rahmat, Kartini

    2016-07-01

    We evaluated the feasibility of using chemical shift gradient-echo (GE) in- and opposed-phase (IOP) imaging to grade glioma. A phantom study was performed to investigate the correlation of (1)H MRS-visible lipids with the signal loss ratio (SLR) obtained using IOP imaging. A cross-sectional study approved by the institutional review board was carried out in 22 patients with different glioma grades. The patients underwent scanning using IOP imaging and single-voxel spectroscopy (SVS) using 3T MRI. The brain spectra acquisitions from solid and cystic components were obtained and correlated with the SLR for different grades. The phantom study showed a positive linear correlation between lipid quantification at 0.9 parts per million (ppm) and 1.3 ppm with SLR (r = 0.79-0.99, p classification probabilities for grade II (SII = 1), grade III (SIII = 0.50) and grade IV (SIV = 0.89). The results underscore the lipid quantification differences in grades of glioma and provide a more comprehensive characterization by using SLR in chemical shift GE IOP imaging. SLR in IOP sequence demonstrates good performance in glioma grading. • Strong correlation was seen between lipid concentration and SLR obtained using IOP • IOP sequence demonstrates significant differences in signal loss within the glioma grades • SLR at solid tumour portions was the best measure for differentiation • This sequence is applicable in a research capacity for glioma staging armamentarium.

  12. Multi-slice spiral CT diagnosis of carotid body tumor

    International Nuclear Information System (INIS)

    Li Peiling; Leng Renli; Li Shu; Xie Xiuli; Xu Ke

    2006-01-01

    Objective: to explore the Multi-slice spiral CT (MSCT) findings of carotid body tumor (CBT). Methods: Twelve cases of CBT proved by surgery were collected in this study and all patients accepted contrast-enhanced MSCT examination. Two-dimensional and three-dimensional post-processing were performed at diagnostic workstation using Aquilion 1.42. The CT features of CBT were analyzed. Results Each of 12 patients had one lesion. All lesions demonstrated well-marginated masses of homogeneous soft- tissue density with CT value within 29-48 HU on pre-enhanced images. All lesions were markedly enhanced with CT value over 200 HU on arterial-phase images, and the density of lesions decreased rapidly on delay- phase images. Twelve lesions were all located at the level of carotid artery bifurcation, 3 of them enveloping common carotid artery and internal/external carotid artery, and other 9 of them riding right on the carotid bifurcation. Internal carotid artery usually were shifted toward posterior-lateral, and external carotid artery toward anterior or anterior-medial. Conclusion: Contrast-enhanced MSCT examination not only can make a qualitative diagnosis of CBT, but determine its accurate location. It plays an importantly instructional role in clinical diagnosis and treatment. (authors)

  13. Determination of the configuration in six-membered saturated heterocycles (N, P, S, Se) and their oxidation products using experimental and calculated NMR chemical shifts

    Czech Academy of Sciences Publication Activity Database

    Buděšínský, Miloš; Vaněk, Václav; Dračínský, Martin; Pohl, Radek; Poštová Slavětínská, Lenka; Sychrovský, Vladimír; Pícha, Jan; Císařová, I.

    2014-01-01

    Roč. 70, č. 25 (2014), s. 3871-3886 ISSN 0040-4020 R&D Projects: GA ČR GA203/09/1919; GA ČR GA13-24880S Institutional support: RVO:61388963 Keywords : six-membered saturated heterocycles (N, P, S, Se) * oxidation products * configuration * NMR * quantum chemical calculations * X- ray structures Subject RIV: CC - Organic Chemistry Impact factor: 2.641, year: 2014

  14. Effect of top metal contact on the electrical properties of suspended spiral multiwalled carbon nanotube

    Science.gov (United States)

    Dhall, Shivani; Jaggi, Neena

    2014-04-01

    The electrical transport behavior of individual spiral multiwalled carbon nanotube (MWCNT), functionalized via chemical route, has been investigated. The electrical current and conductance of such dangling bond attached tube, has been increased, after deposition of platinum (Pt) metal contacts at the two ends using electron beam induced deposition technique (EBID). The increment in the conductance is explained in terms of the change in the density of the states (DOS) near the Fermi level by dangling bonds and Pt atoms presence on the tube. Scanning electron microscope (SEM) image confirms its spiral nature after functionalization. Current -voltage measurements reveal a significant enhancement in the electrical transport of the same tube after the deposition of side metal contact. These results can be useful for the fabrication of nanoelectronic devices.

  15. 2D array based on fermat spiral

    Science.gov (United States)

    Martínez, O.; Martín, C. J.; Godoy, G.; Ullate, L. G.

    2010-01-01

    The main challenge faced by 3D ultrasonic imaging with 2D array transducer is the large number of elements required to achieve an acceptable level of quality in the images. Therefore, the optimization of the array layout to reduce the number of active elements in the aperture has been a research topic in the last years. Nowadays, CMUT array technology has made viable the production of 2D arrays with larger flexibility on elements size, shape and position. This is opening new options in 2D array design, allowing to revise as viable alternatives others layouts that had been studied in the past, like circular and Archimedes spiral layout. In this work the problem of designing an imaging system array with a diameter of 60 λ and a limited number of elements using the Fermat spiral layout has been studied. This study has been done for two different numbers of electronic channels (N = 128 and N = 256). As summary, a general discussion of the results and the most interesting cases are presented.

  16. Spiral-shaped reactor for water disinfection

    KAUST Repository

    Soukane, Sofiane

    2016-04-20

    Chlorine-based processes are still widely used for water disinfection. The disinfection process for municipal water consumption is usually carried out in large tanks, specifically designed to verify several hydraulic and disinfection criteria. The hydrodynamic behavior of contact tanks of different shapes, each with an approximate total volume of 50,000 m3, was analyzed by solving turbulent momentum transport equations with a computational fluid dynamics code, namely ANSYS fluent. Numerical experiments of a tracer pulse were performed for each design to generate flow through curves and investigate species residence time distribution for different inlet flow rates, ranging from 3 to 12 m3 s−1. A new nature-inspired Conch tank design whose shape follows an Archimedean spiral was then developed. The spiral design is shown to strongly outperform the other tanks’ designs for all the selected plug flow criteria with an enhancement in efficiency, less short circuiting, and an order of magnitude improvement in mixing and dispersion. Moreover, following the intensification philosophy, after 50% reduction in its size, the new design retains its properties and still gives far better results than the classical shapes.

  17. A phenomenological theory for polarization flop in spiral multiferroic ...

    Indian Academy of Sciences (India)

    driven polarization flop in TbMnO3. The Néel wall-like magnetic structure in spiral multiferroics induces a space-dependent internal magnetic field which exerts a torque on spins to rotate bc-spiral to abspiral. The external magnetic field is argued ...

  18. A phenomenological theory for polarization flop in spiral multiferroic ...

    Indian Academy of Sciences (India)

    a space-dependent internal magnetic field which exerts a torque on spins to rotate bc-spiral to ab- spiral. The external ... Fv; 75.85.+t. Electric control of magnetization and magnetic control of polarization have been long ... divergence of magnetization, an internal field is induced which has important physical. Figure 1. ab ...

  19. On galaxy spiral arms' nature as revealed by rotation frequencies

    NARCIS (Netherlands)

    Roca-Fabrega, Santi; Valenzuela, Octavio; Figueras, Francesca; Romero-Gomez, Merce; Velazquez, Hector; Antoja Castelltort, Teresa; Pichardo, Barbara

    2013-01-01

    High-resolution N-body simulations using different codes and initial condition techniques reveal two different behaviours for the rotation frequency of transient spiral arms like structures. Whereas unbarred discs present spiral arms nearly corotating with disc particles, strong barred models

  20. Star formation and the surface brightness of spiral galaxies

    International Nuclear Information System (INIS)

    Phillipps, S.; Disney, M.

    1985-01-01

    The (blue) surface brightness of spiral galaxies is significantly correlated with their Hα linewidth. This can be most plausibly interpreted as a correlation of surface brightness with star formation rate. There is also a significant difference in surface brightness between galaxies forming stars in a grand design spiral pattern and those with floc star formation regions. (author)

  1. Up the Down Spiral with English: Guidelines, Project Insight.

    Science.gov (United States)

    Catholic Board of Education, Diocese of Cleveland, OH.

    This curriculum guide presents the philosophy, objectives, and processes which unify a student-centered English program based on Jerome Bruner's concept of the spiral curriculum. To illustrate the spiraling of the learning process (i.e., engagement, perception, interpretation, evaluation, and personal integration), the theme of "hero" is traced…

  2. The cold interstellar medium - An HI view of spiral galaxies

    NARCIS (Netherlands)

    Sancisi, R; Bender, R; Davies, RL

    1996-01-01

    An HI view of spiral galaxies is presented. In the first part the standard picture of isolated, normal spiral galaxies is briefly reviewed. In the second part attention is drawn to all those phenomena, such as tidal interactions, accretion and mergers, that depend on the galaxy environment and seem

  3. Chemical root pruning of conifer seedlings in Mexico

    Science.gov (United States)

    Arnulfo Aldrete; John G. Mexal

    2002-01-01

    Many countries grow seedlings for reforestation in polybags where root spiraling and root egression can decrease seedling survival and growth following outplanting. The overall objectives of this study were to investigate the effect of chemical root pruning on root spiraling, root egression, and nursery performance of Pinus pseudostrobus, P...

  4. Topographic Beta Spiral and Onshore Intrusion of the Kuroshio Current

    Science.gov (United States)

    Yang, De-Zhou; Huang, Rui Xin; Yin, Bao-shu; Feng, Xing-Ru; Chen, Hai-ying; Qi, Ji-Feng; Xu, Ling-jing; Shi, Yun-long; Cui, Xuan; Gao, Guan-Dong; Benthuysen, Jessica A.

    2018-01-01

    The Kuroshio intrusion plays a vitally important role in carrying nutrients to marginal seas. However, the key mechanism leading to the Kuroshio intrusion remains unclear. In this study we postulate a mechanism: when the Kuroshio runs onto steep topography northeast of Taiwan, the strong inertia gives rise to upwelling over topography, leading to a left-hand spiral in the stratified ocean. This is called the topographic beta spiral, which is a major player regulating the Kuroshio intrusion; this spiral can be inferred from hydrographic surveys. In the world oceans, the topographic beta spirals can be induced by upwelling generated by strong currents running onto steep topography. This is a vital mechanism regulating onshore intruding flow and the cross-shelf transport of energy and nutrients from the Kuroshio Current to the East China Sea. This topographic beta spiral reveals a long-term missing link between the oceanic general circulation theory and shelf dynamic theory.

  5. Spatial and mass distributions of molecular clouds and spiral structure

    International Nuclear Information System (INIS)

    Kwan, J.; Valdes, F.; National Optical Astronomy Observatories, Tucson, AZ)

    1987-01-01

    The growth of molecular clouds resulting from cloud-cloud collisions and coalescence in the Galactic ring between 4 and 8 kpc are modeled, taking into account the presence of a spiral potential and the mutual cloud-cloud gravitational attraction. The mean lifetime of molecular clouds is determined to be about 200 million years. The clouds are present in both spiral arm and interarm regions, but a spiral pattern in their spatial distribution is clearly discernible, with the more massive clouds showing a stronger correlation with the spiral arms. As viewed from within the Galactic disk, however, it is very difficult to ascertain that the molecular cloud distribution in longitude-velocity space has a spiral pattern. 19 references

  6. Some statistical properties of spiral galaxies along the Hubble sequence

    Science.gov (United States)

    Ma, Jun; Zhao, Jun-liang; Zhang, Fei-peng; Peng, Qiu-he

    A statistical study has been made for the variations along the Hubble sequence, os such parameters as the degree of tightness of winding of spiral arm λ, the pitch angle μ, the flatness of the disk H/ D25 and the thickness H along the Hubble sequence for 365 spiral galaxies published in A&Ap Supplement Series. The mean values of these quantities for the various Hubble types have been obtained for the first time. The results of the statistics show clearly 1) that the Hubble classification of spiral galaxies is one which has only a qualitative and statistical significance, and 2) that the dispersion relation in the density wave theory is valid for most spiral galaxies, i.e., the arms of most spiral galaxies satisfy the requirements of being tightly wound.

  7. The Effects of Spiral Taping Treatment on Low Back Pain

    Directory of Open Access Journals (Sweden)

    Hwang Jae-Ok

    2006-02-01

    Full Text Available Objective : The purpose of this study is to estimate the effects of spiral taping treatment on low back pain. Methods : 420 low back pain patients were treated with spiral taping or spiral taping plus herbal medicine, and no other treatments such as acupuncture, herbal acupuncture, and chiropractic therapy were added. We evaluated the improvement by physical examination and pain. Results : 364 patients felt no pain or inconvenience of daily life and 43 patients showed improvement of pain or symptom after 1 month of treatment. 13 patients showed same pain with before treatment. Conclusions : These results suggest spiral taping treatments contribute to the improvement of low back pain. Further study is needed for the confirmation of this effect of spiral taping treatments on low back pain.

  8. Imaging of head and neck tumors -- methods: CT, spiral-CT, multislice-spiral-CT

    Energy Technology Data Exchange (ETDEWEB)

    Baum, Ulrich E-mail: baum@idr.med.uni-erlangen.de; Greess, Holger; Lell, Michael; Noemayr, Anton; Lenz, Martin

    2000-03-01

    Spiral-CT is standard for imaging neck tumors. In correspondence with other groups we routinely use spiral-CT with thin slices (3 mm), a pitch of 1.3-1.5 and an overlapping reconstruction increment (2-3 mm). In patients with dental fillings a short additional spiral parallel to the corpus of the mandible reduces artifacts behind the dental arches and improves the diagnostic value of CT. For the assessment of the base of the skull, the orbital floor, the palate and paranasal sinuses an additional examination in the coronal plane is helpful. Secondary coronal reconstructions of axial scans are helpful in the evaluation of the crossing of the midline by small tumors of the tongue base or palate. For an optimal vascular or tissue contrast a sufficient volume of contrast medium and a start delay greater than 70-80 s are necessary. In our opinion the best results can be achieved with a volume of 150 ml, a flow of 2.5 ml/s and a start delay of 80 s. Dynamic enhanced CT is only necessary in some special cases. There is clear indication for dynamic enhanced CT where a glomus tumor is suspected. Additional functional CT imaging during i-phonation and/or Valsalva's maneuver are of great importance to prove vocal cords mobility. Therefore, imaging during i-phonation is an elemental part of every thorough examination of the hypopharynx and larynx region. Multislice-spiral-CT allows almost isotropic imaging of the head and neck region and improves the assessment of tumor spread and lymph node metastases in arbitrary oblique planes. Thin structures (the base of the skull, the orbital floor, the hard palate) as well as the floor of the mouth can be evaluated sufficiently with multiplanar reformations. Usually, additional coronal scanning is not necessary with multislice-spiral-CT. Multislice-spiral-CT is especially advantageous in defining the critical relationships of tumor and lymph node metastases and for functional imaging of the hypopharynx and larynx not only in the

  9. Imaging of head and neck tumors -- methods: CT, spiral-CT, multislice-spiral-CT

    International Nuclear Information System (INIS)

    Baum, Ulrich; Greess, Holger; Lell, Michael; Noemayr, Anton; Lenz, Martin

    2000-01-01

    Spiral-CT is standard for imaging neck tumors. In correspondence with other groups we routinely use spiral-CT with thin slices (3 mm), a pitch of 1.3-1.5 and an overlapping reconstruction increment (2-3 mm). In patients with dental fillings a short additional spiral parallel to the corpus of the mandible reduces artifacts behind the dental arches and improves the diagnostic value of CT. For the assessment of the base of the skull, the orbital floor, the palate and paranasal sinuses an additional examination in the coronal plane is helpful. Secondary coronal reconstructions of axial scans are helpful in the evaluation of the crossing of the midline by small tumors of the tongue base or palate. For an optimal vascular or tissue contrast a sufficient volume of contrast medium and a start delay greater than 70-80 s are necessary. In our opinion the best results can be achieved with a volume of 150 ml, a flow of 2.5 ml/s and a start delay of 80 s. Dynamic enhanced CT is only necessary in some special cases. There is clear indication for dynamic enhanced CT where a glomus tumor is suspected. Additional functional CT imaging during i-phonation and/or Valsalva's maneuver are of great importance to prove vocal cords mobility. Therefore, imaging during i-phonation is an elemental part of every thorough examination of the hypopharynx and larynx region. Multislice-spiral-CT allows almost isotropic imaging of the head and neck region and improves the assessment of tumor spread and lymph node metastases in arbitrary oblique planes. Thin structures (the base of the skull, the orbital floor, the hard palate) as well as the floor of the mouth can be evaluated sufficiently with multiplanar reformations. Usually, additional coronal scanning is not necessary with multislice-spiral-CT. Multislice-spiral-CT is especially advantageous in defining the critical relationships of tumor and lymph node metastases and for functional imaging of the hypopharynx and larynx not only in the

  10. A Method to Automate Identification of Spiral Arms in Galaxies

    Science.gov (United States)

    Lacey, Christina K.; Mercer, K.

    2014-01-01

    We present our preliminary results in identifying the spiral arms of NGC 6946 using a nearest-neighbors analysis. NGC 6946 is grand design spiral galaxy with well-defined arms. The spiral arms were previously identified in an Hα image and traced out by Matonick, D. et al., ApJS, 113, 333, (1997) by visual inspection. We want to develop a computer algorithm that will identify the spiral arms automatically. Once the spiral arms have been found digitally, we can use this information to compare the spiral arms with the locations of compact objects such as supernova remnants and perform statistical tests, for example, to determine if the supernova remnants are associated with the spiral arms. We are using the publicly available program PyFITS, a development project of the Science Software Branch at the Space Telescope Science Institute (STScI) that is available for software download from STScI, to perform a computer-based image analysis. We have written python macros that interact with the already written image manipulation and display features of PyFITS to perform the image analysis and implement a nearest-neighbors algorithm to identify and link the centers of the high emission regions from the spiral arm regions. Our code currently identifies the centers of the high emission regions, but more work is needed to link up these sites and draw out the spiral arms. Future work includes improving the code to better identify spiral arms and converting the code to work on the Astropy, a community-developed core Python package for Astronomy (Robitaille, T. P., et al. A&A 558, A33, 2013).

  11. Synthesis, structural characterization and study of blue shift in optical properties of zinc oxide nano particles prepared by chemical route method

    Science.gov (United States)

    Taunk, P. B.; Das, R.; Bisen, D. P.; Tamrakar, Raunak Kumar

    2015-12-01

    We report the synthesis and optical properties of ZnO nano particle using TEA (Tri Ethanol Amine) and without TEA by chemical route method. By decreasing the concentration of TEA, reaction rate is decreases and inter planner spacing d is increases, band gap is increased from 4.1 to 4.8 eV. In case of without TEA band gap is obtained 3.4 eV. Morphology, growth and the nature of crystalline of the powder samples were performed by X- ray Diffraction (XRD); UV spectrophotometer, scanning electron microscope (SEM) and Photoluminescence (PL). Luminescence properties are discussed by probing the photoluminescence properties of ZnO nano particles with TEA at different molar concentrations.

  12. Electromagnetic, flow and thermal study of a miniature planar spiral transformer with planar, spiral windings

    Directory of Open Access Journals (Sweden)

    J. B. DUMITRU

    2014-04-01

    Full Text Available This paper presents mathematical modeling and numerical simulation results for a miniature, planar, spiral transformer (MPST fabricated in micro-electromechanical MEMS technology. When the MPST is magnetic nanofluid cored, magnetization body forces occur, entraining it into a complex flow. This particular MPST design is then compared with other competing solutions concerning the lumped (circuit parameters. Finally, the heat transfer problem is solved for different electromagnetic working conditions to assess the thermal loads inside the MPST.

  13. Spiral model pilot project information model

    Science.gov (United States)

    1991-01-01

    The objective was an evaluation of the Spiral Model (SM) development approach to allow NASA Marshall to develop an experience base of that software management methodology. A discussion is presented of the Information Model (IM) that was used as part of the SM methodology. A key concept of the SM is the establishment of an IM to be used by management to track the progress of a project. The IM is the set of metrics that is to be measured and reported throughout the life of the project. These metrics measure both the product and the process to ensure the quality of the final delivery item and to ensure the project met programmatic guidelines. The beauty of the SM, along with the IM, is the ability to measure not only the correctness of the specification and implementation of the requirements but to also obtain a measure of customer satisfaction.

  14. Solid-state (185/187)Re NMR and GIPAW DFT study of perrhenates and Re2(CO)10: chemical shift anisotropy, NMR crystallography, and a metal-metal bond.

    Science.gov (United States)

    Widdifield, Cory M; Perras, Frédéric A; Bryce, David L

    2015-04-21

    Advances in solid-state nuclear magnetic resonance (SSNMR) methods, such as dynamic nuclear polarization (DNP), intricate pulse sequences, and increased applied magnetic fields, allow for the study of systems which even very recently would be impractical. However, SSNMR methods using certain quadrupolar probe nuclei (i.e., I > 1/2), such as (185/187)Re remain far from fully developed due to the exceedingly strong interaction between the quadrupole moment of these nuclei and local electric field gradients (EFGs). We present a detailed high-field (B0 = 21.1 T) experimental SSNMR study on several perrhenates (KReO4, AgReO4, Ca(ReO4)2·2H2O), as well as ReO3 and Re2(CO)10. We propose solid ReO3 as a new rhenium SSNMR chemical shift standard due to its reproducible and sharp (185/187)Re NMR resonances. We show that for KReO4, previously poorly understood high-order quadrupole-induced effects (HOQIE) on the satellite transitions can be used to measure the EFG tensor asymmetry (i.e., ηQ) to nearly an order-of-magnitude greater precision than competing SSNMR and nuclear quadrupole resonance (NQR) approaches. Samples of AgReO4 and Ca(ReO4)2·2H2O enable us to comment on the effects of counter-ions and hydration upon Re(vii) chemical shifts. Calcium-43 and (185/187)Re NMR tensor parameters allow us to conclude that two proposed crystal structures for Ca(ReO4)2·2H2O, which would be considered as distinct, are in fact the same structure. Study of Re2(CO)10 provides insights into the effects of Re-Re bonding on the rhenium NMR tensor parameters and rhenium oxidation state on the Re chemical shift value. As overtone NQR experiments allowed us to precisely measure the (185/187)Re EFG tensor of Re2(CO)10, we were able to measure rhenium chemical shift anisotropy (CSA) for the first time in a powdered sample. Experimental observations are supported by gauge-including projector augmented-wave (GIPAW) density functional theory (DFT) calculations, with NMR tensor calculations also

  15. ¹H, ¹³C, and ¹⁵N backbone and side-chain chemical shift assignment of the toxin Doc in the unbound state.

    Science.gov (United States)

    De Gieter, Steven; Loris, Remy; van Nuland, Nico A J; Garcia-Pino, Abel

    2014-04-01

    Toxin-antitoxin (TA) modules in bacteria are involved in pathogenesis, antibiotic stress response, persister formation and programmed cell death. The toxin Doc, from the phd/doc module, blocks protein synthesis by targeting the translation machinery. Despite a large wealth of biophysical and biochemical data on the regulatory aspects of the operon transcription and role of Doc co-activator and co-repressor, little is still know on the molecular basis of Doc toxicity. Structural information about this toxin is only available for its inhibited state bound to the antitoxin Phd. Here we report the (1)H, (15)N and (13)C backbone and side chain chemical shift assignments of the toxin Doc from of bacteriophage P1 (the model protein from this family of TA modules) in its free state. The BMRB accession number is 18899.

  16. 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)

  17. Processing fine stainless-steel slag using spiral concentration.

    Science.gov (United States)

    Wolfe, Eric R; Klima, Mark S

    2008-04-01

    In this study, the effectiveness of spiral concentration to process a fine (-1 mm) stainless-steel slag was evaluated. Specifically, testing was conducted to determine the feasibility of producing a high metal content stainless steel product and a low metal content aggregate product. This involved investigating a key operating variable for both five-and seven-turn spiral concentrators. The raw slag and spiral products were characterized to determine their respective size and metal distributions. Separation testing was carried out using the two full-scale spiral concentrators to evaluate the effects of feed solids concentration on spiral performance at solids feed rates ranging from 15 to 30 kg/min. The results indicated that under certain conditions, a high-quality metal fraction could be produced. For example, using the five-turn spiral, a product containing 95% metal was obtained at a low metal recovery. Both spirals were ineffective at concentrating the aggregate fraction. Overall, the feed solids concentration did not significantly affect the quality or recoveries of the products, particularly for feed solids concentrations less than 35% by weight. In order to improve the metal recoveries and to produce a low-metal aggregate material, reprocessing of the product streams and/or additional liberation of the raw slag would be required.

  18. Pancreatic adenocarcinoma : usefulness of two and three phase spiral CT

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Kyeong Ah; Kim, Hyung Soo; Park, Cheol Min; Cha, In Ho [Korea Univ. College of Medicine, Seoul (Korea, Republic of)

    1996-10-01

    To evaluate the efficacy of each phases in two and three phase spiral CT in the detection of pancreatic adenocarcinoma. Two phase spiral CT images of 18 patients and three phase spiral CT images of 12 patients with pathologically-proven pancreatic ductal adenocarcinoma were retrospectively compared. Using a single spiral scan, images of early and delayed phases were obtained at 43 seconds and 2{approx}3minutes respectively initiating the after administration of 100-120cc of contrast material (2{approx}3cc/sec), Images of arterial, portal and delayed phases were also obtained at 25 and 60 seconds, and 3{approx}4minutes, respectively, by the use of a double spiral scan. CT scans were performed with 10mm collimation at 1:1 pitch table speed. Contrast between the tumor and adjacent pancreatic parenchyma were compared and graded and enhancement pattern of the tumor were analysed together. In 12 patients (66.7%), images of the early phase were superior to those of the delayed phase. images of the portal phase were superior to those of the arterial phase. Enhancement of tumor was seen in four patients;all tumors were less than 3cm in size. The early phase of two phase spiral CT is superior to the delayed phase and the portal phase of three phase spiral CT is superior to the arterial phase. Both arterial and portal phases are superior to the delayed phase.

  19. Spiral Antenna-Coupled Microbridge Structures for THz Application.

    Science.gov (United States)

    Gou, Jun; Zhang, Tian; Wang, Jun; Jiang, Yadong

    2017-12-01

    Bolometer sensor is a good candidate for THz imaging due to its compact system, low cost, and wideband operation. Based on infrared microbolometer structures, two kinds of antenna-coupled microbridge structures are proposed with different spiral antennas: spiral antenna on support layer and spiral antenna with extended legs. Aiming at applications in detection and imaging, simulations are carried out mainly for optimized absorption at 2.52 THz, which is the radiation frequency of far-infrared CO 2 lasers. The effects of rotation angle, line width, and spacing of the spiral antenna on THz wave absorption of microbridge structures are discussed. Spiral antenna, with extended legs, is a good solution for high absorption rate at low absorption frequency and can be used as electrode lead simultaneously for simplified manufacturing process. A spiral antenna-coupled microbridge structure with an absorption rate of more than 75% at 2.52 THz is achieved by optimizing the structure parameters. This research demonstrates the use of different spiral antennas for enhanced and tunable THz absorption of microbridge structures and provides an effective way to fabricate THz microbolometer detectors with great potential in the application of real-time THz imaging.

  20. A Software Development Simulation Model of a Spiral Process

    Science.gov (United States)

    Mizell, Carolyn; Malone, Linda

    2007-01-01

    There is a need for simulation models of software development processes other than the waterfall because processes such as spiral development are becoming more and more popular. The use of a spiral process can make the inherently difficult job of cost and schedule estimation even more challenging due to its evolutionary nature, but this allows for a more flexible process that can better meet customers' needs. This paper will present a discrete event simulation model of spiral development that can be used to analyze cost and schedule effects of using such a process in comparison to a waterfall process.

  1. Fabrication techniques of X-ray spiral zone plates

    International Nuclear Information System (INIS)

    Gao Nan; Zhu Xiaoli; Li Hailiang; Xie Changqing

    2010-01-01

    The techniques to make X-ray spiral zone plates using electron beam and X-ray lithography were studied. A master mask was fabricated on polyimide membrane by E-beam lithography and micro-electroplating. Spiral zone plates were efficiently replicated by X-ray lithography and micro-electroplating. By combining the techniques, spiral zone plates at 1 keV were successfully fabricate. With an outermost zone width of the 200 nm, and the gold absorbers thickness of 700 nm, the high quality zone plates can be used for X-ray phase contrast microscopy.(authors)

  2. Comments on H. Arp 'The persistent problem of spiral galaxies'

    International Nuclear Information System (INIS)

    Alfven, H.

    1987-04-01

    In his paper 'The persistent problem of Spiral Galaxies' H. Arp criticises the standard theory of spiral galaxies and demonstrates that introduction of plasma theory is necessary in order to understand the structure of spiral galaxies. In the present paper arguments are given in support of Arp's theory and suggestions are made how Arp's ideas should be developed. An important result of Arp's new approach is that there is no convincing argument for the belief that there is a 'missing mass'. This is important from a cosmological point of view. (author)

  3. Harmonic oscillator in an elastic medium with a spiral dislocation

    Science.gov (United States)

    Maia, A. V. D. M.; Bakke, K.

    2018-02-01

    We investigate the behaviour of a two-dimensional harmonic oscillator in an elastic medium that possesses a spiral dislocation (an edge dislocation). We show that the Schrödinger equation for harmonic oscillator in the presence of a spiral dislocation can be solved analytically. Further, we discuss the effects of this topological defect on the confinement to a hard-wall confining potential. In both cases, we analyse if the effects of the topology of the spiral dislocation gives rise to an Aharonov-Bohm-type effect for bound states.

  4. 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.

  5. Software trends for both the GANIL and spiral control

    International Nuclear Information System (INIS)

    David, L.; Lecorche, E.

    1999-01-01

    The Ganil facility has been running with a new control system since 1993. Many improvements have been done since that time to bring new capabilities to the system. So, in February 1996, when the Spiral control system was designed, it was mainly considered as an extension of the Ganil control system. This paper briefly recalls the basic architecture of the whole control system and the main choices upon which it relies. Then it presents the new software trends, to show how the Spiral control system has been integrated alongside the existing one. The last part describe the new developments and the most significant functionalities it brings as seen from the operator point of view, with some emphasis about the application programs for beam tuning. Indeed, these new programs have to be provided both for the spiral tuning with exotic ions beams and for the coupling of the Spiral and older Ganil facilities. (authors)

  6. Effects of abnormal excitation on the dynamics of spiral waves

    Science.gov (United States)

    Min-Yi, Deng; Xue-Liang, Zhang; Jing-Yu, Dai

    2016-01-01

    The effect of physiological and pathological abnormal excitation of a myocyte on the spiral waves is investigated based on the cellular automaton model. When the excitability of the medium is high enough, the physiological abnormal excitation causes the spiral wave to meander irregularly and slowly. When the excitability of the medium is low enough, the physiological abnormal excitation leads to a new stable spiral wave. On the other hand, the pathological abnormal excitation destroys the spiral wave and results in the spatiotemporal chaos, which agrees with the clinical conclusion that the early after depolarization is the pro-arrhythmic mechanism of some anti-arrhythmic drugs. The mechanisms underlying these phenomena are analyzed. Project supported by the National Natural Science Foundation of China (Grant Nos. 11365003 and 11165004).

  7. Effects of semiclassical spiral fluctuations on hole dynamics

    Science.gov (United States)

    Hamad, I. J.; Manuel, L. O.; Trumper, A. E.

    2012-01-01

    We investigate the dynamics of a single hole coupled to the spiral fluctuations related to the magnetic ground states of the antiferromagnetic J1-J2-J3 Heisenberg model on a square lattice. Using exact diagonalization on finite size clusters and the self-consistent Born approximation in the thermodynamic limit, we find, as a general feature, a strong reduction of the quasiparticle weight along the spiral phases of the magnetic phase diagram. For an important region of the Brillouin zone the hole spectral functions are completely incoherent, whereas at low energies the spectral weight is redistributed on several irregular peaks. We find a characteristic value of the spiral pitch Q=(0.7,0.7)π, for which the available phase space for hole scattering is maximum. We argue that this behavior is due to the nontrivial interference of the magnon-assisted and the free-hopping mechanism for hole motion, characteristic of a hole coupled to semiclassical spiral fluctuations.

  8. Measurement and structure of spiral wave response functions

    Science.gov (United States)

    Dierckx, Hans; Verschelde, Henri; Panfilov, Alexander V.

    2017-09-01

    The rotating spiral waves that emerge in diverse natural and man-made systems typically exhibit a particle-like behaviour since their adjoint critical eigenmodes (response functions) are often seen to be localised around the spiral core. We present a simple method to numerically compute response functions for circular-core and meandering spirals by recording their drift response to many elementary perturbations. Although our method is computationally more expensive than solving the adjoint system, our technique is fully parallellisable, does not suffer from memory limitations and can be applied to experiments. For a cardiac tissue model with the linear spiral core, we find that the response functions are localised near the turning points of the trajectory.

  9. Data Fusion Tool for Spiral Bevel Gear Condition Indicator Data

    Science.gov (United States)

    Dempsey, Paula J.; Antolick, Lance J.; Branning, Jeremy S.; Thomas, Josiah

    2014-01-01

    Tests were performed on two spiral bevel gear sets in the NASA Glenn Spiral Bevel Gear Fatigue Test Rig to simulate the fielded failures of spiral bevel gears installed in a helicopter. Gear sets were tested until damage initiated and progressed on two or more gear or pinion teeth. During testing, gear health monitoring data was collected with two different health monitoring systems. Operational parameters were measured with a third data acquisition system. Tooth damage progression was documented with photographs taken at inspection intervals throughout the test. A software tool was developed for fusing the operational data and the vibration based gear condition indicator (CI) data collected from the two health monitoring systems. Results of this study illustrate the benefits of combining the data from all three systems to indicate progression of damage for spiral bevel gears. The tool also enabled evaluation of the effectiveness of each CI with respect to operational conditions and fault mode.

  10. Relative frequencies of supernovae versus properties of spiral hosts

    OpenAIRE

    Hakobyan, A. A.; Nazaryan, T. A.; Adibekyan, V. Zh.; Petrosian, A. R.; Aramyan, L. S.; Kunth, D.; Mamon, G. A.; de Lapparent, V.; Bertin, E.; Gomes, J. M.; Turatto, M.

    2013-01-01

    In this work, we present an analysis of SNe number ratios in spiral galaxies with different morphological subtypes, luminosities, sSFR, and metallicities, to provide important information about the physical properties of the progenitor populations.

  11. Simulating Fatigue Crack Growth in Spiral Bevel Pinion

    National Research Council Canada - National Science Library

    Ural, Ani

    2003-01-01

    .... To obtain a more detailed understanding of the contact between a cracked pinion tooth in mesh with an uncracked gear tooth, three-dimensional contact analyses were performed on a spiral bevel gear...

  12. Cassini discovers a kinematic spiral ring around Saturn.

    Science.gov (United States)

    Charnoz, S; Porco, C C; Déau, E; Brahic, A; Spitale, J N; Bacques, G; Baillie, K

    2005-11-25

    Since the time of the Voyager flybys of Saturn in 1980-1981, Saturn's eccentric F ring has been known to be accompanied on either side by faint strands of material. New Cassini observations show that these strands, initially interpreted as concentric ring segments, are in fact connected and form a single one-arm trailing spiral winding at least three times around Saturn. The spiral rotates around Saturn with the orbital motion of its constituent particles. This structure is likely the result of differential orbital motion stretching an initial cloud of particles scattered from the dense core of the F ring. Different scenarios of formation, implying ringlet-satellite interactions, are explored. A recently discovered moon candidate, S/2004 S6, is on an orbit that crosses the F-ring core at the intersection of the spiral with the ring, which suggests a dynamical connection between S/2004 S6 and the spiral.

  13. Dosimetry in dental radiology. Dentascan spiral CT versus panoramic radiography

    International Nuclear Information System (INIS)

    Villari, N.; Stecco, A.; Zatelli, G.

    1999-01-01

    The study compares the doses absorbed by the dentomaxillary area in spiral CT and panoramic examinations. The dose measurements demonstrate that patients receive smaller doses with panoramic radiography than with spiral CT with Dentascan. After following for some variations from instrumental differences, they are in substantial agreement with literature data. Further investigations are needed considering the radiobiological risk related to the growing spread of Dentascan examinations [it

  14. Scintigraphic diagnosis of spiral fracture in young children

    International Nuclear Information System (INIS)

    Hossein-Foucher, C.; Venel, H.; Lecouffe, P.; Ythier, H.; Legghe, R.; Marchandise, X.

    1988-01-01

    8 cases of unsuspected bone fracture in children, identified at bone scan are reported. Common features were the children's young age (1 to 3 years), the absence of clinical suspicion, the initially normal X-rays, the fracture type (spiral fracture of the tibia undisplaced), and the uniform appearance of the bone scan. These data confim the value of bone scan in limping children and suggest that spiral fracture of the tibia is a frequent and underdiagnosed condition in children [fr

  15. Lung studies with spiral CT. pitch 1 versus pitch 2

    International Nuclear Information System (INIS)

    Sartoni Galloni, S.; Miceli, M.; Lipparino, M.; Burzi, M.; Gigli, F.; Rossi, M.S.; Santoli, G.; Guidarelli, G.

    1999-01-01

    In Spiral CT, the pitch is the ratio of the distance to tabletop travels per 360 degrees rotation to nominal slice width, expressed in mm. Performing Spiral CT examination with pitch 2 allows to reduce examination time, exposure and contrast dose, and X-ray tube overload. The authors investigated the yield of pitch 2 in lung parenchyma studies, particular relative to diagnostic image quality [it

  16. The accelerated ISOL technique and the SPIRAL project

    International Nuclear Information System (INIS)

    Villari, A.C.C.

    2001-01-01

    The accelerated ISOL technique is presented as an introduction to the present status of the SPIRAL facility. SPIRAL is based on the very high intensity light and heavy ion beams available at GANIL. The facility will deliver radioactive beams with energies in the range between 1.7 A and 25 A MeV. The presently target-ion source production system, as well the new developments undertaken by the target ion-source group at GANIL are presented. (authors)

  17. Spiralizations and tropisms in Arabidopsis roots.

    Science.gov (United States)

    Migliaccio, F; Piconese, S

    2001-12-01

    When Arabidopsis seedlings are grown on a hard-agar plate, their primary roots show characteristic spiralling movements, apparent as waves, coils and torsions, together with a slanting toward the right-hand side. All these movements are believed to be the result of three different processes acting on the roots: circumnutation, positive gravitropism and negative thigmotropism. The basic movement of the roots is described as that of a growing right-handed helix, which, because of the root tip hitting the agar plate, is continuously switched from the right-hand to the left-hand of the growth direction, and vice versa. This movement also produces a slanting root-growth direction toward the right-hand because of the incomplete waves made by the right-handed root to the left-hand. By contrast, the torsions seen in the coils and waves are interpreted as artefacts that form as an adaptation of the three-dimensional root helix to the flat two-dimensional agar surface.

  18. Noncontrast peripheral MRA with spiral echo train imaging.

    Science.gov (United States)

    Fielden, Samuel W; Mugler, John P; Hagspiel, Klaus D; Norton, Patrick T; Kramer, Christopher M; Meyer, Craig H

    2015-03-01

    To develop a spin echo train sequence with spiral readout gradients with improved artery-vein contrast for noncontrast angiography. Venous T2 becomes shorter as the echo spacing is increased in echo train sequences, improving contrast. Spiral acquisitions, due to their data collection efficiency, facilitate long echo spacings without increasing scan times. Bloch equation simulations were performed to determine optimal sequence parameters, and the sequence was applied in five volunteers. In two volunteers, the sequence was performed with a range of echo times and echo spacings to compare with the theoretical contrast behavior. A Cartesian version of the sequence was used to compare contrast appearance with the spiral sequence. Additionally, spiral parallel imaging was optionally used to improve image resolution. In vivo, artery-vein contrast properties followed the general shape predicted by simulations, and good results were obtained in all stations. Compared with a Cartesian implementation, the spiral sequence had superior artery-vein contrast, better spatial resolution (1.2 mm(2) versus 1.5 mm(2) ), and was acquired in less time (1.4 min versus 7.5 min). The spiral spin echo train sequence can be used for flow-independent angiography to generate three-dimensional angiograms of the periphery quickly and without the use of contrast agents. © 2014 Wiley Periodicals, Inc.

  19. Mechanics and spiral formation in the rat cornea.

    Science.gov (United States)

    Mohammad Nejad, T; Iannaccone, S; Rutherford, W; Iannaccone, P M; Foster, C D

    2015-01-01

    During the maturation of some mammals such as mice and rats, corneal epithelial cells tend to develop into patterns such as spirals over time. A better understanding of these patterns can help to understand how the organ develops and may give insight into some of the diseases affecting corneal development. In this paper, a framework for explaining the development of the epithelial cells forming spiral patterns due to the effect of tensile and shear strains is proposed. Using chimeric animals, made by combining embryonic cells from genetically distinguishable strains, we can observe the development of patterns in the cornea. Aggregates of cell progeny from one strain or the other called patches form as organs and tissue develop. The boundaries of these patches are fitted with logarithmic spirals on confocal images of adult rat corneas. To compare with observed patterns, we develop a three-dimensional large strain finite element model for the rat cornea under intraocular pressure to examine the strain distribution on the cornea surface. The model includes the effects of oriented and dispersed fibrils families throughout the cornea and a nearly incompressible matrix. Tracing the directions of critical strain vectors on the cornea surface leads to spiral-like curves that are compared to the observed logarithmic spirals. Good agreement between the observed and numerical curves supports the proposed assumption that shear and tensile strains facilitate sliding of epithelial cells to develop spiral patterns.

  20. Spiral instabilities in media supporting complex oscillations under periodic forcing

    Science.gov (United States)

    Gao, Qingyu; Li, Jun; Zhang, Kailong; Epstein, Irving R.

    2009-09-01

    The periodically forced Brusselator model displays temporal mixed-mode and quasiperiodic oscillations, period doubling, and chaos. We explore the behavior of such media as reaction-diffusion systems for investigating spiral instabilities. Besides near-core breakup and far-field breakup resulting from unstable modes in the radial direction or Doppler-induced instability (destabilization of the core's location), the observed complex phenomena include backfiring, spiral regeneration, and amplitude modulation from line defects. Amplitude modulation of spirals can evolve to chambered spirals resembling those found in nature, such as pine cones and sunflowers. When the forcing amplitude is increased, the spiral-tip meander evolves from simple rotation to complex petals, corresponding to transformation of the local dynamics from simple oscillations to mixed-mode, period-2, and quasiperiodic oscillations. The number of petals is related to the complexity of the mixed-mode oscillations. Spiral turbulence, standing waves, and homogeneous synchronization permeate the entire system when the forcing amplitude is further increased.

  1. High-Tc Superconducting Thick-Film Spiral Magnet: Development and Characterization of a Single Spiral Module

    National Research Council Canada - National Science Library

    McGinnis, W

    1997-01-01

    The objective of this project was to make characterized and numerically model prototype modules of a new type of superconducting electromagnet based on stacked spirals of superconducting thick films...

  2. SPIRAL COUNTER-CURRENT CHROMATOGRAPHY OF SMALL MOLECULES, PEPTIDES AND PROTEINS USING THE SPIRAL TUBING SUPPORT ROTOR

    OpenAIRE

    Knight, Martha; Finn, Thomas M.; Zehmer, John; Clayton, Adam; Pilon, Aprile

    2011-01-01

    An important advance in countercurrent chromatography (CCC) carried out in open flow-tubing coils, rotated in planetary centrifuges, is the new design to spread out the tubing in spirals. More spacing between the tubing was found to significantly increase the stationary phase retention, such that now all types of two-phase solvent systems can be used for liquid-liquid partition chromatography in the J-type planetary centrifuges. A spiral tubing support (STS) frame with circular channels was c...

  3. Dynamics of the off axis intense beam propagation in a spiral inflector

    International Nuclear Information System (INIS)

    Goswami, A.; Sing Babu, P.; Pandit, V.S.

    2017-01-01

    In this paper the dynamics of space charge dominated beam in a spiral inflector is discussed by developing equations of motion for centroid and beam envelope for the off axis beam propagation. Evolution of the beam centroid and beam envelope is studied as a function of the beam current for various input beam parameters. The transmission of beam through the inflector is also estimated as a function of the beam current for an on axis and off axis beam by tracking a large number of particles. Simulation studies show that shift of the centroid from the axis at the inflector entrance affects the centroid location at the exit of the inflector and causes reduction in the beam transmission. The centroid shift at the entrance in the horizontal plane (h plane) is more critical as it affects the centroid shift in the vertical plane (u plane) by a large amount near the inflector exit where the available aperture is small. The beam transmission is found to reduce with increase in the centroid shift as well as with the beam current.

  4. Clear New View of a Classic Spiral

    Science.gov (United States)

    2010-05-01

    ESO is releasing a beautiful image of the nearby galaxy Messier 83 taken by the HAWK-I instrument on ESO's Very Large Telescope (VLT) at the Paranal Observatory in Chile. The picture shows the galaxy in infrared light and demonstrates the impressive power of the camera to create one of the sharpest and most detailed pictures of Messier 83 ever taken from the ground. The galaxy Messier 83 (eso0825) is located about 15 million light-years away in the constellation of Hydra (the Sea Serpent). It spans over 40 000 light-years, only 40 percent the size of the Milky Way, but in many ways is quite similar to our home galaxy, both in its spiral shape and the presence of a bar of stars across its centre. Messier 83 is famous among astronomers for its many supernovae: vast explosions that end the lives of some stars. Over the last century, six supernovae have been observed in Messier 83 - a record number that is matched by only one other galaxy. Even without supernovae, Messier 83 is one of the brightest nearby galaxies, visible using just binoculars. Messier 83 has been observed in the infrared part of the spectrum using HAWK-I [1], a powerful camera on ESO's Very Large Telescope (VLT). When viewed in infrared light most of the obscuring dust that hides much of Messier 83 becomes transparent. The brightly lit gas around hot young stars in the spiral arms is also less prominent in infrared pictures. As a result much more of the structure of the galaxy and the vast hordes of its constituent stars can be seen. This clear view is important for astronomers looking for clusters of young stars, especially those hidden in dusty regions of the galaxy. Studying such star clusters was one of the main scientific goals of these observations [2]. When compared to earlier images, the acute vision of HAWK-I reveals far more stars within the galaxy. The combination of the huge mirror of the VLT, the large field of view and great sensitivity of the camera, and the superb observing conditions

  5. CHARACTERIZING SPIRAL ARM AND INTERARM STAR FORMATION

    Energy Technology Data Exchange (ETDEWEB)

    Kreckel, K.; Schinnerer, E.; Meidt, S. [Max Planck Institut für Astronomie, Königstuhl 17, D-69117 Heidelberg (Germany); Blanc, G. A. [Departamento de Astronomía, Universidad de Chile, Camino del Observatorio 1515, Las Condes, Santiago (Chile); Groves, B. [Research School of Astronomy and Astrophysics, Australian National University, Canberra, ACT 2611 (Australia); Adamo, A. [Department of Astronomy, The Oskar Klein Centre, Stockholm University, AlbaNova University Centre, SE-106 91 Stockholm (Sweden); Hughes, A., E-mail: kreckel@mpia.de [CNRS, IRAP, 9 Av. du Colonel Roche, BP 44346, F-31028 Toulouse cedex 4 (France)

    2016-08-20

    Interarm star formation contributes significantly to a galaxy’s star formation budget and provides an opportunity to study stellar birthplaces unperturbed by spiral arm dynamics. Using optical integral field spectroscopy of the nearby galaxy NGC 628 with VLT/MUSE, we construct H α maps including detailed corrections for dust extinction and stellar absorption to identify 391 H ii regions at 35 pc resolution over 12 kpc{sup 2}. Using tracers sensitive to the underlying gravitational potential, we associate H ii regions with either arm (271) or interarm (120) environments. Using our full spectral coverage of each region, we find that most physical properties (luminosity, size, metallicity, ionization parameter) of H ii regions are independent of environment. We calculate the fraction of H α luminosity due to the background of diffuse ionized gas (DIG) contaminating each H ii region, and find the DIG surface brightness to be higher within H ii regions than in the surroundings, and slightly higher within arm H ii regions. Use of the temperature-sensitive [S ii]/H α line ratio instead of the H α surface brightness to identify the boundaries of H ii regions does not change this result. Using the dust attenuation as a tracer of the gas, we find depletion times consistent with previous work (2 × 10{sup 9} yr) with no differences between the arm and interarm, but this is very sensitive to the DIG correction. Unlike molecular clouds, which can be dynamically affected by the galactic environment, we see fairly consistent properties of H ii regions in both arm and interarm environments. This suggests either a difference in star formation and feedback in arms or a decoupling of dense star-forming clumps from the more extended surrounding molecular gas.

  6. The Globular Cluster System of the Spiral Galaxy NGC 7814

    Science.gov (United States)

    Rhode, Katherine L.; Zepf, Stephen E.

    2003-11-01

    We present the results of a wide-field photometric study of the globular cluster (GC) system of the edge-on Sab spiral NGC 7814. This is the first spiral to be fully analyzed from our survey of the GC systems of a large sample of galaxies beyond the Local Group. NGC 7814 is of particular interest because a previous study estimated that it has 500-1000 GCs, giving it the largest specific frequency (SN) known for a spiral. Understanding this galaxy's GC system is important in terms of our understanding of the GC populations of spirals in general and has implications for the formation of massive galaxies. We observed the galaxy in BVR filters with the WIYN 3.5 m telescope and used image classification and three-color photometry to select GC candidates. We also analyzed archival Hubble Space Telescope (HST) Wide Field Planetary Camera 2 images of NGC 7814, both to help quantify the contamination level of the WIYN GC candidate list and to detect GCs in the inner part of the galaxy halo. Combining HST data with high-quality ground-based images allows us to trace the entire radial extent of this galaxy's GC system and determine the total number of GCs directly through observation. We find that rather than being an especially high-SN spiral, NGC 7814 has <~200 GCs and SN~1, making it comparable to the two most well-studied spiral galaxies, the Milky Way and M31. We explore the implications of these results for models of the formation of galaxies and their GC systems. The initial results from our survey suggest that the GC systems of typical elliptical galaxies can be accounted for by the merger of two or more spirals, but that for highly luminous elliptical galaxies, additional physical processes may be needed.

  7. Research on performance of upstream pumping mechanical seal with different deep spiral groove

    International Nuclear Information System (INIS)

    Wang, Q; Chen, H L; Liu, T; Liu, Y H; Liu, Z B; Liu, D H

    2012-01-01

    As one new type of mechanical seal, Upstream Pumping Mechanical Seal has been widely used in fluid machinery. In this paper, structure of spiral groove is innovatively optimized to improve performance of Upstream Pumping Mechanical Seal with Spiral Groove: keeping the dam zone and the weir zone not changed, changing the bottom shape of spiral groove only, substituting different deep spiral groove for equal deep spiral groove. The simulation on Upstream Pumping Mechanical Seal with different deep spiral grooves is done using FVM method. According to calculation, the performances of opening force and pressure distribution on seals face are obtained. Five types of spiral grooves are analyzed, namely equal deep spiral groove, circumferential convergent ladder-like different deep spiral groove, circumferential divergent ladder-like different deep spiral groove, radial convergent ladder-like different deep spiral groove and radial divergent ladder-like different deep spiral groove. This paper works on twenty-five working conditions. The results indicate the performances of circumferential divergent 2-ladder different deep spiral groove are better than the others, with more opening force and better stabilization, while with the same leakage. The outcome provides theoretical support for application of Upstream Pumping Mechanical Seal with circumferential convergent ladder-like different deep spiral groove.

  8. Research on performance of upstream pumping mechanical seal with different deep spiral groove

    Science.gov (United States)

    Wang, Q.; Chen, H. L.; Liu, T.; Liu, Y. H.; Liu, Z. B.; Liu, D. H.

    2012-11-01

    As one new type of mechanical seal, Upstream Pumping Mechanical Seal has been widely used in fluid machinery. In this paper, structure of spiral groove is innovatively optimized to improve performance of Upstream Pumping Mechanical Seal with Spiral Groove: keeping the dam zone and the weir zone not changed, changing the bottom shape of spiral groove only, substituting different deep spiral groove for equal deep spiral groove. The simulation on Upstream Pumping Mechanical Seal with different deep spiral grooves is done using FVM method. According to calculation, the performances of opening force and pressure distribution on seals face are obtained. Five types of spiral grooves are analyzed, namely equal deep spiral groove, circumferential convergent ladder-like different deep spiral groove, circumferential divergent ladder-like different deep spiral groove, radial convergent ladder-like different deep spiral groove and radial divergent ladder-like different deep spiral groove. This paper works on twenty-five working conditions. The results indicate the performances of circumferential divergent 2-ladder different deep spiral groove are better than the others, with more opening force and better stabilization, while with the same leakage. The outcome provides theoretical support for application of Upstream Pumping Mechanical Seal with circumferential convergent ladder-like different deep spiral groove.

  9. Difference in the structures of alanine tri- and tetra-peptides with antiparallel β-sheet assessed by X-ray diffraction, solid-state NMR and chemical shift calculations by GIPAW.

    Science.gov (United States)

    Asakura, Tetsuo; Yazawa, Koji; Horiguchi, Kumiko; Suzuki, Furitsu; Nishiyama, Yusuke; Nishimura, Katsuyuki; Kaji, Hironori

    2014-01-01

    Alanine oligomers provide a key structure for silk fibers from spider and wild silkworms.We report on structural analysis of L-alanyl-L-alanyl-L-alanyl-L-alanine (Ala)4 with anti-parallel (AP) β-structures using X-ray and solid-state NMR. All of the Ala residues in the (Ala)4 are in equivalent positions, whereas for alanine trimer (Ala)3 there are two alternative locations in a unit cell as reported previously (Fawcett and Camerman, Acta Cryst., 1975, 31, 658-665). (Ala)4 with AP β-structure is more stable than AP-(Ala)3 due to formation of the stronger hydrogen bonds. The intermolecular structure of (Ala)4 is also different from polyalanine fiber structure, indicating that the interchain arrangement of AP β-structure changes with increasing alanine sequencelength. Furthermore the precise (1)H positions, which are usually inaccesible by X-ray diffraction method, are determined by high resolution (1)H solid state NMR combined with the chemical shift calculations by the gauge-including projector augmented wave method. Copyright © 2013 Wiley Periodicals, Inc.

  10. 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.)

  11. Fluid flow in a spiral device used for irradiation of biological fluids.

    Science.gov (United States)

    Nikolof, Todd; Prakash, Mahesh; Cleary, Paul W; Bertolini, Joseph

    2013-01-01

    The manufacture of plasma-derived therapeutics includes dedicated viral inactivation steps to minimize the risk of infection. Traditional viral inactivation methods are effective for the removal and inactivation of enveloped viruses, but less effective against small nonenveloped viruses. UV-C irradiation has been demonstrated to be an effective means of inactivating such viruses. The UVivatec lab system consists of a spiral tube around an UV-C irradiation source. Flow of a solution through the chamber generates and ensures controlled mixing and uniform exposure to irradiation. A detailed assessment of the effect of flow rate, alternate cross sectional design and scale up of the irradiation chamber on Dean vortices was performed using the smoothed particle hydrodynamics method. The aim was to provide a basis for setting flow rate limits and using a laboratory scale apparatus to model viral inactivation in larger manufacturing scale equipment. The effect of flow rate related changes on the fluence rate was also investigated through chemical actinometry studies. The data were consistent with the simulations indicating that Dean vortices were present at low flow rates, but dissipated at higher flow rates through the spiral chamber. Importantly, this work also allowed a correlation between the small system and large scale system to be established. This will greatly facilitate process development and viral validation studies. Copyright © 2013 American Institute of Chemical Engineers.

  12. Dynamic study of the larynx with spiral CT

    International Nuclear Information System (INIS)

    Park, Jong Yeon; Choi, Chang Ho; Yoon, Chi Soon; Kim, Yoon Gyoo; Nam, Sang Hwa; Kim, Kun Il; Kim, Byung Soo; Wang, Soo Guen

    1994-01-01

    It is essential to know the functional and morphologic changes of the larynx in the evaluation of laryngeal lesions. Conventional CT which has relatively long examination time is not suitable for this aim. The purposes of this study are to evaluate the capability of spiral CT in the dynamic study of the larynx and to know whether this new technique can replace conventional laryngography or not. Five healthy volunteers and 20 patients with laryngeal lesions underwent spiral dynamic CT scans with 3-dimensional reconstruction of the mucosal surface. A series of spiral CT scans were done while the volunteers performed various laryngeal positions to obtain the functional and morphologic information. The maneuvers used were: quite breathing, 'E' phonation, Valsalva maneuver, modified Valsalva maneuver, and a new method of our own, 'modified breath holding' technique. The patients were scanned when in quite breathing. Additional scans were obtained by using the 'modified breath holding' technique. The dynamic study with spiral CT could provide high resolutional images which nicely depicted the mobility of vocal cords and the mucosal changes of the laryngeal cavity in both healthy volunteer and patient groups. In patient group, the new 'modified breath holding' technique was easier and more reproducible than other maneuvers. Spiral CT allows a dynamic study of the larynx and can be a new alternative of laryngography

  13. On wave dark matter in spiral and barred galaxies

    Energy Technology Data Exchange (ETDEWEB)

    Martinez-Medina, Luis A.; Matos, Tonatiuh [Departamento de Física, Centro de Investigación y de Estudios Avanzados del IPN, A.P. 14-740, 07000 México D.F., México. (Mexico); Bray, Hubert L., E-mail: lmedina@fis.cinvestav.mx, E-mail: bray@math.duke.edu, E-mail: tmatos@fis.cinvestav.mx [Mathematics Department, Duke University, Box 90320, Durham, NC 27708 (United States)

    2015-12-01

    We recover spiral and barred spiral patterns in disk galaxy simulations with a Wave Dark Matter (WDM) background (also known as Scalar Field Dark Matter (SFDM), Ultra-Light Axion (ULA) dark matter, and Bose-Einstein Condensate (BEC) dark matter). Here we show how the interaction between a baryonic disk and its Dark Matter Halo triggers the formation of spiral structures when the halo is allowed to have a triaxial shape and angular momentum. This is a more realistic picture within the WDM model since a non-spherical rotating halo seems to be more natural. By performing hydrodynamic simulations, along with earlier test particles simulations, we demonstrate another important way in which wave dark matter is consistent with observations. The common existence of bars in these simulations is particularly noteworthy. This may have consequences when trying to obtain information about the dark matter distribution in a galaxy, the mere presence of spiral arms or a bar usually indicates that baryonic matter dominates the central region and therefore observations, like rotation curves, may not tell us what the DM distribution is at the halo center. But here we show that spiral arms and bars can develop in DM dominated galaxies with a central density core without supposing its origin on mechanisms intrinsic to the baryonic matter.

  14. Spiral scan long object reconstruction through PI line reconstruction

    International Nuclear Information System (INIS)

    Tam, K C; Hu, J; Sourbelle, K

    2004-01-01

    The response of a point object in a cone beam (CB) spiral scan is analysed. Based on the result, a reconstruction algorithm for long object imaging in spiral scan cone beam CT is developed. A region-of-interest (ROI) of the long object is scanned with a detector smaller than the ROI, and a portion of it can be reconstructed without contamination from overlaying materials. The top and bottom surfaces of the ROI are defined by two sets of PI lines near the two ends of the spiral path. With this novel definition of the top and bottom ROI surfaces and through the use of projective geometry, it is straightforward to partition the cone beam image into regions corresponding to projections of the ROI, the overlaying objects or both. This also simplifies computation at source positions near the spiral ends, and makes it possible to reduce radiation exposure near the spiral ends substantially through simple hardware collimation. Simulation results to validate the algorithm are presented

  15. On wave dark matter in spiral and barred galaxies

    International Nuclear Information System (INIS)

    Martinez-Medina, Luis A.; Matos, Tonatiuh; Bray, Hubert L.

    2015-01-01

    We recover spiral and barred spiral patterns in disk galaxy simulations with a Wave Dark Matter (WDM) background (also known as Scalar Field Dark Matter (SFDM), Ultra-Light Axion (ULA) dark matter, and Bose-Einstein Condensate (BEC) dark matter). Here we show how the interaction between a baryonic disk and its Dark Matter Halo triggers the formation of spiral structures when the halo is allowed to have a triaxial shape and angular momentum. This is a more realistic picture within the WDM model since a non-spherical rotating halo seems to be more natural. By performing hydrodynamic simulations, along with earlier test particles simulations, we demonstrate another important way in which wave dark matter is consistent with observations. The common existence of bars in these simulations is particularly noteworthy. This may have consequences when trying to obtain information about the dark matter distribution in a galaxy, the mere presence of spiral arms or a bar usually indicates that baryonic matter dominates the central region and therefore observations, like rotation curves, may not tell us what the DM distribution is at the halo center. But here we show that spiral arms and bars can develop in DM dominated galaxies with a central density core without supposing its origin on mechanisms intrinsic to the baryonic matter

  16. Influence of substituents on chemical shift of {delta}({sup 13}C) in the series of 5-methyl-5H-indole [2,3-b]quinoline derivatives; Wplyw podstawnikow na przesuniecie chemiczne {sigma}({sup 13}C) w serii pochodnych 5-metylo-5H-indolo-[2,3-b]chinoliny

    Energy Technology Data Exchange (ETDEWEB)

    Kamienska-Trela, K.; Kania, L.; Kaczmarek, L. [Inst. Chemii Organicznej, Polska Akademia Nauk, Warsaw (Poland)

    1994-12-31

    {sup 13}C NMR spectra of series of 5-methyl-5H-indole quinoline substituted with different groups and their number have been measured. The influence of steric and electronic properties of substituents on observed chemical shifts of {sup 13}C nuclei have been discussed. 1 fig., 1 tab.

  17. Dark-field microspectroscopic analysis of gold nanorods in spiral Ganglion neurons

    Science.gov (United States)

    Yong, J.; Brown, W. G. A.; Needham, K.; Nayagam, B. A.; Yu, A.; McArthur, S. L.; Stoddart, P. R.

    2013-12-01

    Heterogeneous samples of spiral ganglion neuron primary cells were incubated with gold nanorods in order to investigate the photothermal processes induced by exposure to 780 nm laser light. Dark-field microspectroscopy was used to analyze the distribution and spectrum of nanorods in the neurons. The scattering data showed a typical gold nanorod spectrum, while a shift in the peak position suggested changes in the refractive index of the nanorod environment. The relationship between gold nanorods distribution and local temperature has also been examined with an open pipette microelectrode placed in the surrounding bath of the neurons. These temperature measurements confirm that the gold nanorods provide efficient localized heating under 780 nm laser exposure.

  18. Design and Stress Analysis of Low-Noise Adjusted Bearing Contact Spiral Bevel Gears

    Science.gov (United States)

    Fuentes, A.; Litvin, F. L.; Mullins, B. R.; Woods, R.; Handschuh, R. F.; Lewicki, David G.

    2002-01-01

    An integrated computerized approach for design and stress analysis of low-noise spiral bevel gear drives with adjusted bearing contact is proposed. The procedure of computations is an iterative process that requires four separate procedures and provide: (a) a parabolic function of transmission errors that is able to reduce the effect of errors of alignment on noise and vibration, and (b) reduction of the shift of bearing contact caused by misalignment. Application of finite element analysis enables us to determine the contact and bending stresses and investigate the formation of the bearing contact. The design of finite element models and boundary conditions is automated and does not require intermediate CAD computer programs for application of general purpose computer program for finite element analysis.

  19. Extending the GANIL control system for the SPIRAL project

    International Nuclear Information System (INIS)

    Lecorche, E.

    1997-01-01

    The SPIRAL project under construction at GANIL aims to deliver radioactive ion beams to the physicists by the end of 1998. In 1996, it has been proposed to achieve most of the SPIRAL control system as an extension of the system currently in use at GANIL. Therefore the main features of the GANIL control system design are first recalled. Then the paper shows how the GANIL control system should have been upgraded and extended to integrate the SPIRAL project. This evolution had to cope with the specific needs brought by the new machine and to consider the size of the project which is around one third of the GANIL control system volume. Lastly current status of the system is given. (author)

  20. Spiral waves in the Belousov-Zhabotinskii reaction

    Science.gov (United States)

    Keener, James P.; Tyson, John J.

    1986-09-01

    The beautiful spiral waves of oxidation in the Belousov-Zhabotinskii reaction are the source of many interesting and important questions about periods structures in excitable media. It has long been known that these spirals are similar to involutes of circles, at least some distance from the center, but until now, no way has been known to determine the correct wavelength and frequency. In this paper, we show that the parameters of a spiral wave can be viwed s eigenvalues of a problem with unique solution. The critical ingredients of the theory are the effects of curvature on the propagation of wavefronts in two-dimensional media, and the dispersion of plane waves Our analytical results are shown to be in good agreement with experimental data for the Belousov-Zhabotinskii reagent.

  1. A Twin Spiral Planar Antenna for UWB Medical Radars

    Directory of Open Access Journals (Sweden)

    Giuseppe A. Zito

    2013-01-01

    Full Text Available A planar-spiral antenna to be used in an ultrawideband (UWB radar system for heart activity monitoring is presented. The antenna, named “twin,” is constituted by two spiral dipoles in a compact structure. The reflection coefficient at the feed point of the dipoles is lower than −8 dB over the 3–12 GHz band, while the two-dipoles coupling is about −20 dB. The radiated beam is perpendicular to the plane of the spiral, so the antenna is wearable and it may be an optimal radiator for a medical UWB radar for heart rate detection. The designed antenna has been also used to check some hypotheses about the UWB radar heart activity detection mechanism. The radiation impedance variation, caused by the thorax vibrations associated with heart activity, seems to be the most likely explanation of the UWB radar operation.

  2. The scientific objectives of the SPIRAL 2 Project

    International Nuclear Information System (INIS)

    Ackermann, D.; Adoui, L.; Angelis, G. de

    2006-06-01

    The construction of SPIRAL 2 at GANIL will open completely new possibilities for parallel beam operation of the whole facility. The whole GANIL/SPIRAL/SPIRAL2 accelerator complex will allow for the simultaneous use of up to 5 different radioactive and stable beams. Several combinations of different beams delivered in parallel for experiments at low (keV/u), medium (few MeV/u) and high (up to 100 MeV/u) energies will be possible. Presently the GANIL/SPIRAL facility delivers about 60 weeks per year of stable and radioactive beams (up to 3 simultaneous beams). Thanks to SPIRAL 2 and the construction of a new beam line connecting the CIME cyclotron and the G1 and G2 experimental rooms the available beam time for experiments may be extended up to about 120 (up to 5 simultaneous beams) weeks per year. The chapters which follow a general introduction deal with the detailed questions to be addressed by experiments with the beams from SPIRAL2. In chapter 2 the many unanswered questions related to the structure of exotic nuclei are posed and the role of SPIRAL2 in answering them outlined. Chapter 3 deals with the dynamics and thermodynamics of asymmetric nuclear systems. Chapter 4 is concerned with questions of nuclear astrophysics which are intimately related to the properties of exotic nuclei. Chapter 5 indicates how the atomic nucleus can act as a laboratory for tests of the Standard model of Particle Physics and Chapter 6 shows how the production of intense fluxes of neutrons at SPIRAL2 make it an excellent tool to address both questions related to damage in materials of importance in nuclear installations and to the s- and r-processes of nucleosynthesis. In chapter 7 we turn to the application, of the radioactive beams from SPIRAL2 and the radionuclides produced by it, to study condensed matter and radiobiology. Finally in the eight and last chapter the reader can find an account of the historical development of the SPIRAL2 facility and this is followed by an outline of

  3. The scientific objectives of the SPIRAL 2 Project

    Energy Technology Data Exchange (ETDEWEB)

    Ackermann, D.; Adoui, L.; Angelis, G. de [GANIL, Grand Accelerateur National d' Ions Lourds, BP 55027, 14076 Caen cedex 5 (France)] (and others)

    2006-06-15

    The construction of SPIRAL 2 at GANIL will open completely new possibilities for parallel beam operation of the whole facility. The whole GANIL/SPIRAL/SPIRAL2 accelerator complex will allow for the simultaneous use of up to 5 different radioactive and stable beams. Several combinations of different beams delivered in parallel for experiments at low (keV/u), medium (few MeV/u) and high (up to 100 MeV/u) energies will be possible. Presently the GANIL/SPIRAL facility delivers about 60 weeks per year of stable and radioactive beams (up to 3 simultaneous beams). Thanks to SPIRAL 2 and the construction of a new beam line connecting the CIME cyclotron and the G1 and G2 experimental rooms the available beam time for experiments may be extended up to about 120 (up to 5 simultaneous beams) weeks per year. The chapters which follow a general introduction deal with the detailed questions to be addressed by experiments with the beams from SPIRAL2. In chapter 2 the many unanswered questions related to the structure of exotic nuclei are posed and the role of SPIRAL2 in answering them outlined. Chapter 3 deals with the dynamics and thermodynamics of asymmetric nuclear systems. Chapter 4 is concerned with questions of nuclear astrophysics which are intimately related to the properties of exotic nuclei. Chapter 5 indicates how the atomic nucleus can act as a laboratory for tests of the Standard model of Particle Physics and Chapter 6 shows how the production of intense fluxes of neutrons at SPIRAL2 make it an excellent tool to address both questions related to damage in materials of importance in nuclear installations and to the s- and r-processes of nucleosynthesis. In chapter 7 we turn to the application, of the radioactive beams from SPIRAL2 and the radionuclides produced by it, to study condensed matter and radiobiology. Finally in the eight and last chapter the reader can find an account of the historical development of the SPIRAL2 facility and this is followed by an outline of

  4. Study on a new water purification equipment with spiral lamellas

    Science.gov (United States)

    Feng, X. R.

    2017-08-01

    A new water purification equipment was introduced, especially the section of spiral lamellas. Utilization of spiral lamellas made the sedimentation space reach to 100%, not only improving sedimentation efficiency and reducing the cover space, but also saving investment. Production test results showed that the new water purification equipment with spiral lamellas had characteristics of excellent treatment efficiency and high shock resistant capacity. As the treatment water volume was 240 m3/d, when the turbidity, CODMn and UV254 were 203 NTU, 1.90 mg/L and 0.030 cm-1 in raw water, they were 0.32 NTU, 0.72mg/L and 0.011 cm-1 respectively in effluent water, which could fully meet the drinking water hygiene requirement.

  5. A Spiral And Discipline-Oriented Curriculum In Medical Imaging

    DEFF Research Database (Denmark)

    Wilhjelm, Jens E.; Hanson, Lars G.; Henneberg, Kaj-Åge

    2011-01-01

    This contribution describes and evaluates an experimental combination of a spiral and discipline-oriented curriculum implemented in the bachelor’s and master’s program in Medicine and Technology. The implementation in the master’s program is in the form of a study line in Medical Imaging and Radi......This contribution describes and evaluates an experimental combination of a spiral and discipline-oriented curriculum implemented in the bachelor’s and master’s program in Medicine and Technology. The implementation in the master’s program is in the form of a study line in Medical Imaging...... and Radiation Physics containing three disciplines: Imaging modalities, Radiation therapy and Image processing. The two imaging courses in the bachelor’s program and the first imaging course in the master’s program follow a spiral curriculum in which most disciplines are encountered in all courses...

  6. Auditory Mechanics of the Tectorial Membrane and the Cochlear Spiral

    Science.gov (United States)

    Gavara, Núria; Manoussaki, Daphne; Chadwick, Richard S.

    2012-01-01

    Purpose of review This review is timely and relevant since new experimental and theoretical findings suggest that cochlear mechanics from the nanoscale to the macroscale are affected by mechanical properties of the tectorial membrane and the spiral shape. Recent findings Main tectorial membrane themes covered are i) composition and morphology, ii) nanoscale mechanical interactions with the outer hair cell bundle, iii) macroscale longitudinal coupling, iv) fluid interaction with inner hair cell bundles, v) macroscale dynamics and waves. Main cochlear spiral themes are macroscale low-frequency energy focusing and microscale organ of Corti shear gain. Implications Findings from new experimental and theoretical models reveal exquisite sensitivity of cochlear mechanical performance to tectorial membrane structural organization, mechanics, and its positioning with respect to hair bundles. The cochlear spiral geometry is a major determinant of low frequency hearing. Suggestions are made for future research directions. PMID:21785353

  7. Spiral CT for cervical lymph node enlargement. Early clinical results

    International Nuclear Information System (INIS)

    Steinkamp, H.J.; Keske, U.; Schedel, J.; Hosten, N.; Felix, R.

    1994-01-01

    Spiral CT was performed before treatment in 35 patients with suspected cervical lymph node enlargement. By coronary and sagittal reconstruction it is possible to utilise the M/Q quotient which has become accepted as the result of sonographic and MRI examinations. It is now possible to obtain high diagnostic accuracy (97%) for distinguishing between reactive change from metastatic infiltration of lymph nodes (>8 mm) by using CT. Using spiral CT with 5 mm table movement, three patients diagnosed as stage N1 by axial CT were shown to be N2b. This represents a highly sensitive and highly specific method of lymph node diagnosis. Further diagnostic improvement derives from the ability to relate the lymph nodes to surrounding tissues. Spiral CT is also suitable for defining other space occupying lesions, e.g., the exact extent of retropharyngeal abscesses, abnormalities of the salivary glands or laryngocoeles. (orig.)

  8. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1969-01-01

    High Resolution NMR: Theory and Chemical Applications focuses on the applications of nuclear magnetic resonance (NMR), as well as chemical shifts, lattices, and couplings. The book first offers information on the theory of NMR, including nuclear spin and magnetic moment, spin lattice relaxation, line widths, saturation, quantum mechanical description of NMR, and ringing. The text then ponders on instrumentation and techniques and chemical shifts. Discussions focus on the origin of chemical shifts, reference compounds, empirical correlations of chemical shifts, modulation and phase detection,

  9. Rediscovering the Giant Low Surface Brightness Spiral Galaxy Malin 1

    Science.gov (United States)

    Galaz, Gaspar

    2018-01-01

    I summarize the latest discoveries regarding this ramarkable diffuse and giant galaxy, the largest single spiral in the universe so far. I describe how the latest discoveries could have been done easily 20 years ago, but an incredible summation of facts and some astronomical sociology, keeped many of them undisclosed. I present the most conspicuous features of the giant spiral arms of Malin 1, including stellar density, colors, stellar populations and some modeling describing their past evolution to the current state. I conclude with pending issues regarding stellar formation in Malin 1, and the efforts to detect its elusive molecular gas.

  10. Initial clinical experience with spiral CT angiography in the abdomen

    International Nuclear Information System (INIS)

    Gaa, J.; Stehling, M.K.; Costello, P.

    1993-01-01

    The latest developments in modern CT instruments, offering scanning times of a second, opened up new possibilities in CT imaging in combination with the spiral technique. The data set normally taken with single-breath-hold technique is free of respiratory artefacts and thus is a good basis for accurate 3D image reconstruction. Spiral CTA allows a non-invasive 3D imaging of various blood vessels. Patients with abdominal aortic aneurysms of aorto-iliac bypass can be examined as outpatients within 15 minutes. (orig.) [de

  11. The color gradient in spiral galaxies: application to M 81

    International Nuclear Information System (INIS)

    Segalovitz, A.

    1975-01-01

    The calculated development of the color of a star cluster is used to predict the expected color evolution, as a function of radius, in a spiral galaxy. It is assumed that the fraction of gas which is converted into stars during a spiral arm passage is a function of radius only. Applying this model to M 81, it is shown that the observed color and mass distributions can be explained by an initial disk-like gas distribution proportional to the inverse square of the radius and a consumption fraction which is an increasing function of radius. (orig.) [de

  12. Spiral CT angiography of the abdominal aorta and its branches

    Energy Technology Data Exchange (ETDEWEB)

    Costello, P. [Dept. of Radiology, Deaconess Hospital and Harvard Medical School, Boston, MA (United States); Gaa, J. [Dept. of Radiology, Deaconess Hospital and Harvard Medical School, Boston, MA (United States)

    1993-08-01

    Spiral CT angiography (CTA) was performed on 19 patients for the pre-operative assessment of abdominal aortic aneurysms and in 3 post-operative renal artery bypass patients. Spiral CTA performed during intravenous contrast infusion provided a volume of data that was reconstructed at thin increments. Images were edited and reformatted either as surface rendered three-dimensional or maximum intensity projection (MIP) displays. Final images were viewed in a cine-loop presentation of quality comparable to conventional angiograms. The entire aorta can be examined from the coeliac axis to mid-pelvis with only 107 ml of 60% contrast. (orig.)

  13. SPIRAL2 Week 2011 - Slides of the presentations

    International Nuclear Information System (INIS)

    Gales, S.; Jacquemet, M.; Lewitowicz, M.; Petit, E.; Biarrote, J.L.; Uriot, D.; Thuillier, T.; Peaucelle, C.; Barue, C.; Van Hille, C.; Bernaudin, P.E.; Galdemard, P.; Ausset, P.; Dolegieviez, P.; Levallois, R.; Marchetto, M.; Pasini, M.; Quiclet, M.; Danna, O.; Lunney, D.; Di Giacomo, M.

    2013-01-01

    The main goal of the meeting is to present and discuss the current status of the SPIRAL2 project at GANIL in front of a large community of scientists and engineers. The program of the meeting will include presentations on scientific and technical developments related to the baseline project, experiments and theory. The main topics to be discussed at the conference have been: -) Driver Accelerators, -) Production of radioactive ion beams (RIB), -) Safety, -) RIB Facilities Worldwide (FAIR, Riken Nishina Center, SPES project, FRIB project) -) FP7 SPIRAL2 Preparatory Phase, -) Experiments with RIB and Theory. This document is made up of the slides of the presentations

  14. Necessity for High Accuracy Rotation Curves in Spiral Galaxies

    OpenAIRE

    Blais-Ouellette, Sebastien; Carignan, Claude; Amram, Philippe

    1998-01-01

    In the last 20 years, rotation curves derived from H I kinematics obtained on radio synthesis instruments were used to probe the dark matter distribution in spiral and dwarf irregular galaxies. It is shown, with the aid of the Sd galaxy NGC 5585, that high resolution 2--D H II kinematics is necessary to determine accurately the mass distribution of spirals. New CFHT Fabry--Perot Hff observations are combined with low resolution Westerbork H I data to study its mass distribution. Using the com...

  15. A Spiral And Discipline-Oriented Curriculum In Medical Imaging

    DEFF Research Database (Denmark)

    Wilhjelm, Jens E.; Hanson, Lars G.; Henneberg, Kaj-Åge

    2011-01-01

    This contribution describes and evaluates an experimental combination of a spiral and discipline-oriented curriculum implemented in the bachelor’s and master’s program in Medicine and Technology. The implementation in the master’s program is in the form of a study line in Medical Imaging...... and Radiation Physics containing three disciplines: Imaging modalities, Radiation therapy and Image processing. The two imaging courses in the bachelor’s program and the first imaging course in the master’s program follow a spiral curriculum in which most disciplines are encountered in all courses...

  16. Resonant fields created by spiral electric currents in Tokamaks

    International Nuclear Information System (INIS)

    Fernandes, A.S.; Caldas, I.L.

    1985-01-01

    The influence of the resonant magnetic perturbations, created by electric currents in spirals, on the plasma confinement in a tokamak with circular section and large aspect ratio is investigated. These perturbations create magnetic islands around the rational magnetic surface which has the helicity of the helicoidal currents. The intensities of these currents are calculated in order to the magnetic islands reach the limiter or others rational surfaces, what could provoke the plasma disrupture. The electric current intensities are estimated, in two spiral sets with different helicities, which create a predominantly stocastic region among the rational magnetic surfaces with these helicities. (L.C.) [pt

  17. Constituintes químicos de Ottonia corcovadensis Miq. da floresta Amazônica: atribuição dos deslocamentos químicos dos átomos de hidrogênio e carbono Chemical constituents of Ottonia corcovadensis Miq. from Amazon forest: ¹h and 13c chemical shift assignments

    Directory of Open Access Journals (Sweden)

    Valdir A. Facundo

    2004-02-01

    Full Text Available 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-pentamethoxyflavone (1, 3',4',5,7-tetramethoxyflavone (2 and 5-hydroxy-3',4',5',7-tetramethoxyflavone (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 ¹H and 13C 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.

  18. The influence of like-charge attraction on the structure and dynamics of ionic liquids: NMR chemical shifts, quadrupole coupling constants, rotational correlation times and failure of Stokes-Einstein-Debye.

    Science.gov (United States)

    Strate, Anne; Overbeck, Viviane; Lehde, Viktoria; Neumann, Jan; Bonsa, Anne-Marie; Niemann, Thomas; Paschek, Dietmar; Michalik, Dirk; Ludwig, Ralf

    2018-02-21

    Ion pairing is one of the most fundamental atomic interactions in chemistry and biology. In contrast, pairing between like-charged ions remains an elusive concept. So far, this phenomenon was observed only for large-scaled structures, assemblies, stabilizing frameworks, or in aqueous solution wherein like-charge attraction is supported by mediating water molecules. Recently, we reported the formation of cationic clusters in pure ionic liquids (ILs) which all include hydroxyl groups (OH) for possible hydrogen bonding. In such structures like-charge repulsion is overcome by cooperative hydrogen bonds. The vibrational bands in the OH-stretch region of the infrared spectra can be clearly assigned to H-bonded ion pairs (c-a) or to H-bonded cationic clusters (c-c). The equilibrium between both types of ionic clusters can be controlled by using the same cation but differently strong interacting anions. In the present work, we study the influence of the cationic cluster formation on structural and dynamical NMR properties of ionic liquids, where we know that they form cationic clusters to different extent. First, we measure proton chemical shifts, δ 1 H, and determine deuteron quadrupole coupling constants, χ D , from a calculated relation between both NMR properties. Reliable χ D values for the liquid phase are a prerequisite for calculating reorientational correlation times, τ OH , from measured deuteron relaxation times, T 1 . It is shown that the correlation times are significantly influenced by the amount of cationic clusters present in the IL. The Stokes-Einstein-Debye (SED) relation is valid for the ILs wherein H-bonded ion pairs (c-a) are the dominant species. With increasing cationic cluster (c-c) formation of e.g. cyclic tetramers, SED breaks down because of the structural heterogeneities.

  19. Origin choice and petal loss in the flower garden of spiral wave tip trajectories.

    Science.gov (United States)

    Gray, Richard A; Wikswo, John P; Otani, Niels F

    2009-09-01

    Rotating spiral waves have been observed in numerous biological and physical systems. These spiral waves can be stationary, meander, or even degenerate into multiple unstable rotating waves. The spatiotemporal behavior of spiral waves has been extensively quantified by tracking spiral wave tip trajectories. However, the precise methodology of identifying the spiral wave tip and its influence on the specific patterns of behavior remains a largely unexplored topic of research. Here we use a two-state variable FitzHugh-Nagumo model to simulate stationary and meandering spiral waves and examine the spatiotemporal representation of the system's state variables in both the real (i.e., physical) and state spaces. We show that mapping between these two spaces provides a method to demarcate the spiral wave tip as the center of rotation of the solution to the underlying nonlinear partial differential equations. This approach leads to the simplest tip trajectories by eliminating portions resulting from the rotational component of the spiral wave.

  20. Classifying and modelling spiral structures in hydrodynamic simulations of astrophysical discs

    Science.gov (United States)

    Forgan, D. H.; Ramón-Fox, F. G.; Bonnell, I. A.

    2018-05-01

    We demonstrate numerical techniques for automatic identification of individual spiral arms in hydrodynamic simulations of astrophysical discs. Building on our earlier work, which used tensor classification to identify regions that were `spiral-like', we can now obtain fits to spirals for individual arm elements. We show this process can even detect spirals in relatively flocculent spiral patterns, but the resulting fits to logarithmic `grand-design' spirals are less robust. Our methods not only permit the estimation of pitch angles, but also direct measurements of the spiral arm width and pattern speed. In principle, our techniques will allow the tracking of material as it passes through an arm. Our demonstration uses smoothed particle hydrodynamics simulations, but we stress that the method is suitable for any finite-element hydrodynamics system. We anticipate our techniques will be essential to studies of star formation in disc galaxies, and attempts to find the origin of recently observed spiral structure in protostellar discs.

  1. OpenShift Workshop

    CERN Multimedia

    CERN. Geneva; Rodriguez Peon, Alberto

    2017-01-01

    Workshop to introduce developers to the OpenShift platform available at CERN. Several use cases will be shown, including deploying an existing application into OpenShift. We expect attendees to realize about OpenShift features and general architecture of the service.

  2. Chemical evolution of galaxies

    CERN Document Server

    Matteucci, Francesca

    2012-01-01

    The term “chemical evolution of galaxies” refers to the evolution of abundances of chemical species in galaxies, which is due to nuclear processes occurring in stars and to gas flows into and out of galaxies. This book deals with the chemical evolution of galaxies of all morphological types (ellipticals, spirals and irregulars) and stresses the importance of the star formation histories in determining the properties of stellar populations in different galaxies. The topic is approached in a didactical and logical manner via galaxy evolution models which are compared with observational results obtained in the last two decades: The reader is given an introduction to the concept of chemical abundances and learns about the main stellar populations in our Galaxy as well as about the classification of galaxy types and their main observables. In the core of the book, the construction and solution of chemical evolution models are discussed in detail, followed by descriptions and interpretations of observations of ...

  3. Vortex beam production and contrast enhancement from a magnetic spiral phase plate

    International Nuclear Information System (INIS)

    Blackburn, A.M.; Loudon, J.C.

    2014-01-01

    Electron vortex beam probes offer the possibility of mapping magnetic moments with atomic resolution. In this work we consider using the stray magnetic field produced from a narrow ferromagnetic rod magnetised along its long axis to produce a vortex beam probe, as an alternative to the currently used holographic apertures or gratings. We show through numerical modelling, electron holography observations and direct imaging of the electron probe, that a long narrow ferromagnetic rod induces a phase shift in the wave-function of passing electrons that approximately describes a helix in the regions near its ends. Directing this rod towards the optical axis of a charged-particle beam probe forming system at a limiting aperture position, with the free-end sufficiently close to the axis, is shown to offer a point spread function composed of vortex modes, with evidence of this appearing in observations of the electron probe formed from inserting a micro-fabricated CoFe rod into the beam path of a 300 keV transmission electron microscope (TEM). If the rod is arranged to contain the magnetic flux of h/e, thus producing a maximum phase shift of 2π, it produces a simple spiral-like phase contrast transfer function for weak phase objects. In this arrangement the ferromagnetic rod can be used as a phase plate, positioned at the objective aperture position of a TEM, yielding enhanced image contrast which is simulated to be intermediate between comparable Zernike and Hilbert phase plates. Though this aspect of the phase plate performance is not demonstrated here, agreement between our observations and models for the probe formed from an example rod containing a magnetic flux of ∼2.35h/e, indicate this phase plate arrangement could be a simple means of enhancing contrast and gaining additional information from TEM imaged weak phase samples, while also offering the capability to produce vortex beam probes. However, steps still need to be taken to either remove or improve the

  4. Orientation of spiral galaxies in the local supercluster

    International Nuclear Information System (INIS)

    Jaaniste, J.A.; Saar, E.M.

    1977-01-01

    Two alternative models for the spatial orientation of galaxies - parallelism and perpendicularity of the planes of galaxies with respect to the supergalactic plane - are compared with the observed orientations of spiral galaxies within the volume of the radius of 50 Mpc. The first model does not agree with experimental data whereas the second one-perpendicularity of the planes - describes the above data well

  5. EM-wave absorption properties of hollow spiral iron particles

    International Nuclear Information System (INIS)

    Zhang, Wenqiang; Zhang, Deyuan

    2015-01-01

    Hollow iron spiral particles were fabricated successfully by thermal decomposition method, and they were heat-treated at different temperatures in N 2 atmosphere. The electromagnetic wave absorption properties of hollow iron spiral particles were investigated ranging between 1 GHz and 18 GHz. The results indicated that the phase structures of the particles changed from amorphous to nanocrystal with the treating temperature rising, also causing the significant change in electromagnetic parameters and the reflection loss. The reflection loss could reach −33 dB at 16.2 GHz, indicating that the hollow iron spiral particles had the potential to be used in prepare the a high property EM-wave absorber. - Highlights: • Hollow iron spiral particles were fabricated by thermal decomposition method. • The particles changed from amorphous to nanocrystals with heat-treatment. • Particles’ EM-parameters have a great change after high temperature heat-treatment. • RL results show the particles have potential to be high property EM-wave absorber

  6. The thickness of the HI gas layer in spiral galaxies

    NARCIS (Netherlands)

    Sicking, Floris Jan

    1997-01-01

    In the present study, in two inclined spiral galaxies, NGC 3198 and NGC 2403, the HI random velocity dispersion and layer thickness will be measured simultaneously. This will be done from the HI velocity dispersion field (the distribution on the sky of the observed HI line of sight velocity

  7. Teaching about Energy Through a Spiral Curriculum: Guiding Principles.

    Science.gov (United States)

    Trumper, Ricardo

    1996-01-01

    Conventional science instruction often fails to address or change students' misconceptions about physical phenomena. Students stubbornly cling to anthropocentric, causal, and product conceptions about energy. This article explores scientific and pedagogical arguments favoring development of a spiral curriculum for teaching energy in (Israeli)…

  8. Ultra wideband coplanar waveguide fed spiral antenna for humanitarian demining

    DEFF Research Database (Denmark)

    Thaysen, Jesper; Jakobsen, Kaj Bjarne; Appel-Hansen, Jørgen

    2000-01-01

    to 1 bandwidth with a return loss better than 10 dB from 0.4 to 3.8 GHz is presented. A wideband balun covering the frequency range of the antenna was developed. The constructed spiral antenna is very useful in a stepped frequency ground penetrating radar for humanitarian demining due to the very...

  9. Multivessel myocardial bridging in a patient with spiral hypertrophic cardiomyopathy

    OpenAIRE

    Fritz, Timothy; Abdallah, Wissam; McNamara, Richard

    2016-01-01

    Myocardial bridging is commonly observed in hypertrophic cardiomyopathy, usually confined to the left anterior descending (LAD), and correlates to the hypertrophic septum. We present a patient with unique spiral hypertrophic cardiomyopathy (HCM) and compression of all three coronary arteries corresponding to this hypertrophy pattern.

  10. Spiral intensity patterns in the internally pumped optical parametric oscillator

    DEFF Research Database (Denmark)

    Lodahl, Peter; Bache, Morten; Saffman, Mark

    2001-01-01

    We describe a nonlinear optical system that supports spiral pattern solutions in the field intensity. This new spatial structure is found to bifurcate above a secondary instability in the internally pumped optical parametric oscillator. The analytical predictions of threshold and spatial scale...

  11. Abundance analysis of giant H II regions in nearby spirals

    OpenAIRE

    Díaz, Angeles I.; Terlevich, E.; Pagel, B.E.J.; Vílchez, J.M; Edmunds, M.G.

    1990-01-01

    This is an electronic version of an article published in Revista Mexicana de Astronomía y Astrofísica. Díaz, Angeles I. et al. Abundance analysis of giant H II regions in nearby spirals. Revista Mexicana de Astronomía y Astrofísica 21 (1990): 223-227

  12. A Spiral And Discipline-Oriented Curriculum In Medical Imaging

    DEFF Research Database (Denmark)

    Wilhjelm, Jens E.; Hanson, Lars G.; Henneberg, Kaj-Åge

    2011-01-01

    . However, in the master’s program, such a tight schedule is impractical since students are likely to seek specialization. From a pedagogical point of view, the spiral curriculum is advantageous to use in the initial semesters where the teaching can be conducted so that the students can build...

  13. A combined optical, SEM and STM study of growth spirals

    Indian Academy of Sciences (India)

    Some novel results of a combined sequential study of growth spirals on the basal surface of the richly polytypic CdI2 crystals by optical microscopy, scanning electron microscopy (SEM) and scanning tunneling microscopy (STM) are presented and discussed. In confirmation of the known structural data, the STM pictures ...

  14. Learning in 3D Virtual Environments: Collaboration and Knowledge Spirals

    Science.gov (United States)

    Burton, Brian G.; Martin, Barbara N.

    2010-01-01

    The purpose of this case study was to determine if learning occurred within a 3D virtual learning environment by determining if elements of collaboration and Nonaka and Takeuchi's (1995) knowledge spiral were present. A key portion of this research was the creation of a Virtual Learning Environment. This 3D VLE utilized the Torque Game Engine…

  15. Long term complications of the intraprostatic spiral. Case report

    DEFF Research Database (Denmark)

    Krogh, J

    1992-01-01

    A 76-year-old man had an intraprostatic spiral inserted to relieve bladder outlet obstruction that was caused by benign prostatic hypertrophy. After 30 months numerous complications had arisen including severe encrustations, urethral stricture, and sclerosis of the bladder neck. Regular replaceme...

  16. Advanced Manufacture of Spiral Bevel and Hypoid Gears

    Directory of Open Access Journals (Sweden)

    Vilmos Simon

    2016-11-01

    Full Text Available In this study, an advanced method for the manufacture of spiral bevel and hypoid gears on CNC hypoid generators is proposed. The optmal head-cutter geometry and machine tool settings are determined to introduce the optimal tooth surface modifications into the teeth of spiral bevel and hypoid gears. The aim of these tooth surface modifications is to simultaneously reduce the tooth contact pressure and the transmission errors, to maximize the EHD load carrying capacity of the oil film, and to minimize power losses in the oil film. The proposed advanced method for the manufacture of spiral bevel and hypoid gears is based on machine tool setting variation on the cradle-type generator conducted by optimal polynomial functions and on the use of a CNC hypoid generator. An algorithm is developed for the execution of motions on the CNC hypoid generator using the optimal relations on the cradle-type machine. Effectiveness of the method was demonstrated by using spiral bevel and hypoid gear examples. Significant improvements in the operating characteristics of the gear pairs are achieved.

  17. Long term complications of the intraprostatic spiral. Case report

    DEFF Research Database (Denmark)

    Krogh, J

    1992-01-01

    A 76-year-old man had an intraprostatic spiral inserted to relieve bladder outlet obstruction that was caused by benign prostatic hypertrophy. After 30 months numerous complications had arisen including severe encrustations, urethral stricture, and sclerosis of the bladder neck. Regular replacement...

  18. Embedded spiral patterns in the massive galaxy cluster Abell 1835

    Science.gov (United States)

    Ueda, S.; Kitayama, T.; Dotani, T.

    2017-10-01

    We report on the properties of the intracluster medium (ICM) in the central region of the massive galaxy cluster, Abell 1835, obtained with the data from the Chandra X-ray Observatory. We find distinctive spiral patterns in the cool core in the residual image of the X-ray surface brightness after its nominal profile is subtracted. The spiral patterns consist of two arms. One of them appears as positive, and the other appears as negative excesses in the residual image. Their sizes are ˜ 70 kpc and their morphologies are consistent with each other. We find that the spiral patterns extend from the cool core out to the hotter surrounding ICM. We analyze the X-ray spectra extracted from both regions. We obtain that the ICM properties are similar to those expected by gas sloshing. We also find that the ICM in the two regions of spiral patterns is near or is in pressure equilibrium. Abell 1835 may now be experiencing gas sloshing induced by an off-axis minor merger. These results have been already published (Ueda, Kitayama, & Dotani 2017, ApJ, 837, 34).

  19. The Neutrons for Science Facility at SPIRAL-2

    Czech Academy of Sciences Publication Activity Database

    Ledoux, X.; Avrigeanu, M.; Avrigeanu, V.; Bém, Pavel; Fischer, U.; Majerle, Mitja; Mrázek, Jaromír; Negoita, F.; Novák, Jan; Simakov, S. P.; Šimečková, Eva

    2014-01-01

    Roč. 119, MAY (2014), s. 353-356 ISSN 0090-3752 Institutional support: RVO:61389005 Keywords : SPIRAL-2 * Neutron For Science * time-of-flight Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 4.571, year: 2014

  20. The dynamics of the spiral structure in galaxies

    International Nuclear Information System (INIS)

    Contopoulos, G.

    1979-01-01

    The basic ideas and current problems of the linear and non-linear theory of spiral structure are reviewed. Some recent work on the response density and possible self-consistent solutions of bars with an Inner Lindblad Resonance are described. (Auth.)