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Sample records for four-dimensional heteronuclear nmr

  1. Structures of larger proteins in solution: Three- and four-dimensional heteronuclear NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Gronenborn, A.M.; Clore, G.M. [National Institutes of Health, Bethesda, MD (United States)

    1994-12-01

    Complete understanding of a protein`s function and mechanism of action can only be achieved with a knowledge of its three-dimensional structure at atomic resolution. At present, there are two methods available for determining such structures. The first method, which has been established for many years, is x-ray diffraction of protein single crystals. The second method has blossomed only in the last 5 years and is based on the application of nuclear magnetic resonance (NMR) spectroscopy to proteins in solution. This review paper describes three- and four-dimensional NMR methods applied to protein structure determination and was adapted from Clore and Gronenborn. The review focuses on the underlying principals and practice of multidimensional NMR and the structural information obtained.

  2. Structural studies of the activation of the two component receiver domain NTRC by multidimensional heteronuclear NMR

    Energy Technology Data Exchange (ETDEWEB)

    Nohaile, Michael James [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry

    1996-05-01

    Multidimensional heteronuclear NMR spectroscopy was used to investigate the N-terminal domain of the transcriptional enhancer NTRC (NiTrogen Regulatory protein C). This domain belongs to the family of receiver domains of two-component regulatory systems involved in signal transduction. Phosphorylation of NTRC at D54 leads to an activated form of the molecule which stimulates transcription of genes involved in nitrogen regulation. Three and four dimensional NMR techniques were used to determine an intermediate resolution structure of the unphosphorylated, inactive form of the N-terminal domain of NTRC. The structure is comprised of five α-helices and a five-stranded β-sheet in a (β/α)5 topology. Analysis of the backbone dynamics of NTRC indicate that helix 4 and strand 5 are significantly more flexible than the rest of the secondary structure of the protein and that the loops making up the active site are flexible. The short lifetime of phospho-NTRC hampers the study of this form. However, conditions for determining the resonance assignments and, possibly, the three dimensional structure of phosphorylated NTRC have been obtained. Tentative assignments of the phosphorylated form indicate that the majority of the changes that NTRC experiences upon phosphorylation occur in helix 3, strand 4, helix 4, strand 5, and the loop between strand 5 and helix 5 (the 3445 face of NTRC) as well as near the site of phosphorylation. In order to examine a stable, activated form of the protein, constitutively active mutants of NTRC were investigated.

  3. Heteronuclear three-dimensional NMR spectroscopy. Natural abundance 13C chemical shift editing of 1H-1H COSY spectra

    International Nuclear Information System (INIS)

    Fesik, S.W.; Gampe, R.T. Jr.; Zuiderweg, E.R.P.

    1989-01-01

    It has been demonstrated that heteronuclear 3D NMR spectroscopy can be effectively applied to small molecules with 13 C at natural abundance. A 78mM solution of the aminoglycoside, kanamycin A was used for this experiment. The heteronuclear 3D NMR spectroscopy is shown to be a useful method for resolving spectral overlap in all frequency domains. 10 refs., 2 figs

  4. Heteronuclear three-dimensional NMR spectroscopy of the inflammatory protein C5a

    International Nuclear Information System (INIS)

    Zuiderweg, E.R.P.; Fesik, S.W.

    1989-01-01

    The utility of three-dimensional heteronuclear NMR spectroscopy for the assignment of 1 H and 15 N resonances of the inflammatory protein C5a (MW 8500), uniformly labeled with 15 N, is demonstrated at a protein concentration of 0.7 mM. It is shown that dramatic simplification of the 2D nuclear Overhauser effect spectrum (NOESY) is obtained by editing with respect to the frequency of the 15 N heteronucleus in a third dimension. The improved resolution in the 3D experiment largely facilitates the assignment of protein NMR spectra and allows for the determination of distance constraints from otherwise overlapping NOE cross peaks for purposes of 3D structure determination. The results show that 15 N heteronuclear 3D NMR can facilitate the structure determination of small proteins and promises to be a useful tool for the study of larger systems that cannot be studied by conventional 2D NMR techniques

  5. Heteronuclear three-dimensional NMR spectroscopy of the inflammatory protein C5a

    Energy Technology Data Exchange (ETDEWEB)

    Zuiderweg, E.R.P.; Fesik, S.W. (Abbott Laboratories, Abbott Park, IL (USA))

    1989-03-21

    The utility of three-dimensional heteronuclear NMR spectroscopy for the assignment of {sup 1}H and {sup 15}N resonances of the inflammatory protein C5a (MW 8500), uniformly labeled with {sup 15}N, is demonstrated at a protein concentration of 0.7 mM. It is shown that dramatic simplification of the 2D nuclear Overhauser effect spectrum (NOESY) is obtained by editing with respect to the frequency of the {sup 15}N heteronucleus in a third dimension. The improved resolution in the 3D experiment largely facilitates the assignment of protein NMR spectra and allows for the determination of distance constraints from otherwise overlapping NOE cross peaks for purposes of 3D structure determination. The results show that {sup 15}N heteronuclear 3D NMR can facilitate the structure determination of small proteins and promises to be a useful tool for the study of larger systems that cannot be studied by conventional 2D NMR techniques.

  6. Complete resonance assignment for the polypeptide backbone of interleukin 1β using three-dimensional heteronuclear NMR spectroscopy

    International Nuclear Information System (INIS)

    Driscoll, P.C.; Clore, G.M.; Marion, D.; Gronenborn, A.M.; Wingfield, P.T.

    1990-01-01

    The complete sequence-specific assignment of the 15 N and 1 H backbone resonances of the NMR spectrum of recombinant human interleukin 1β has been obtained by using primarily 15 N- 1 H heteronuclear three-dimensional (3D) NMR techniques in combination with 15 N- 1 H heteronuclear and 1 H homonuclear two-dimensional NMR. The fingerprint region of the spectrum was analyzed by using a combination of 3D heteronuclear 1 H Hartmann-Hahn 15 N- 1 H multiple quantum coherence (3D HOHAHA-HMQC) and 3D heteronuclear 1 H nuclear Overhauser 15 N- 1 H multiple quantum coherence (3D NOESY-HMQC) spectroscopies. The authors show that the problems of amide NH and C α H chemical shift degeneracy that are prevalent for proteins of the size are readily overcome by using the 3D heteronuclear NMR technique. A doubling of some peaks in the spectrum was found to be due to N-terminal heterogeneity of the 15 N-labeled protein, corresponding to a mixture of wild-type and des-Ala-1-interleukin 1β. The complete list of 15 N and 1 H assignments is given for all the amide NH and C α H resonances of all non-proline residues, as well as the 1 H assignments for some of the amino acid side chains. This first example of the sequence-specific assignment of a protein using heteronuclear 3D NMR provides a basis for further conformational and dynamic studies of interleukin 1β

  7. Reaction monitoring using hyperpolarized NMR with scaling of heteronuclear couplings by optimal tracking

    Science.gov (United States)

    Zhang, Guannan; Schilling, Franz; Glaser, Steffen J.; Hilty, Christian

    2016-11-01

    Off-resonance decoupling using the method of Scaling of Heteronuclear Couplings by Optimal Tracking (SHOT) enables determination of heteronuclear correlations of chemical shifts in single scan NMR spectra. Through modulation of J-coupling evolution by shaped radio frequency pulses, off resonance decoupling using SHOT pulses causes a user-defined dependence of the observed J-splitting, such as the splitting of 13C peaks, on the chemical shift offset of coupled nuclei, such as 1H. Because a decoupling experiment requires only a single scan, this method is suitable for characterizing on-going chemical reactions using hyperpolarization by dissolution dynamic nuclear polarization (D-DNP). We demonstrate the calculation of [13C, 1H] chemical shift correlations of the carbanionic active sites from hyperpolarized styrene polymerized using sodium naphthalene as an initiator. While off resonance decoupling by SHOT pulses does not enhance the resolution in the same way as a 2D NMR spectrum would, the ability to obtain the correlations in single scans makes this method ideal for determination of chemical shifts in on-going reactions on the second time scale. In addition, we present a novel SHOT pulse that allows to scale J-splittings 50% larger than the respective J-coupling constant. This feature can be used to enhance the resolution of the indirectly detected chemical shift and reduce peak overlap, as demonstrated in a model reaction between p-anisaldehyde and isobutylamine. For both pulses, the accuracy is evaluated under changing signal-to-noise ratios (SNR) of the peaks from reactants and reaction products, with an overall standard deviation of chemical shift differences compared to reference spectra of 0.02 ppm when measured on a 400 MHz NMR spectrometer. Notably, the appearance of decoupling side-bands, which scale with peak intensity, appears to be of secondary importance.

  8. Highly efficient F-19 heteronuclear decoupling in solid-state NMR spectroscopy using supercycled refocused-CW irradiation

    DEFF Research Database (Denmark)

    Equbal, Asif; Basse, Kristoffer; Nielsen, Niels Christian

    2016-01-01

    We present heteronuclear F-19 refocused CW (rCW) decoupling pulse sequences for solid-state magic-angle- spinning NMR applications. The decoupling sequences have been designed specifically to ensure suppression of the pertinent C-13-F-19 dipolar coupling interactions while simultaneously suppress...

  9. PSYCHE CPMG-HSQMBC: An NMR Spectroscopic Method for Precise and Simple Measurement of Long-Range Heteronuclear Coupling Constants.

    Science.gov (United States)

    Timári, István; Szilágyi, László; Kövér, Katalin E

    2015-09-28

    Among the NMR spectroscopic parameters, long-range heteronuclear coupling constants convey invaluable information on torsion angles relevant to glycosidic linkages of carbohydrates. A broadband homonuclear decoupled PSYCHE CPMG-HSQMBC method for the precise and direct measurement of multiple-bond heteronuclear couplings is presented. The PSYCHE scheme built into the pulse sequence efficiently eliminates unwanted proton-proton splittings from the heteronuclear multiplets so that the desired heteronuclear couplings can be determined simply by measuring frequency differences between peak maxima of pure antiphase doublets. Moreover, PSYCHE CPMG-HSQMBC can provide significant improvement in sensitivity as compared to an earlier Zangger-Sterk-based method. Applications of the proposed pulse sequence are demonstrated for the extraction of (n)J((1)H,(77)Se) and (n)J((1)H,(13)C) values, respectively, in carbohydrates; further extensions can be envisioned in any J-based structural and conformational studies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. NMR longitudinal relaxation enhancement in metal halides by heteronuclear polarization exchange during magic-angle spinning

    Energy Technology Data Exchange (ETDEWEB)

    Shmyreva, Anna A. [Center for Magnetic Resonance, St. Petersburg State University, St. Petersburg 198504 (Russian Federation); Safdari, Majid; Furó, István [Department of Chemistry, KTH Royal Institute of Technology, SE-10044 Stockholm (Sweden); Dvinskikh, Sergey V., E-mail: sergeid@kth.se [Department of Chemistry, KTH Royal Institute of Technology, SE-10044 Stockholm (Sweden); Laboratory of Biomolecular NMR, St. Petersburg State University, St. Petersburg 199034 (Russian Federation)

    2016-06-14

    Orders of magnitude decrease of {sup 207}Pb and {sup 199}Hg NMR longitudinal relaxation times T{sub 1} upon magic-angle-spinning (MAS) are observed and systematically investigated in solid lead and mercury halides MeX{sub 2} (Me = Pb, Hg and X = Cl, Br, I). In lead(II) halides, the most dramatic decrease of T{sub 1} relative to that in a static sample is in PbI{sub 2}, while it is smaller but still significant in PbBr{sub 2}, and not detectable in PbCl{sub 2}. The effect is magnetic-field dependent but independent of the spinning speed in the range 200–15 000 Hz. The observed relaxation enhancement is explained by laboratory-frame heteronuclear polarization exchange due to crossing between energy levels of spin-1/2 metal nuclei and adjacent quadrupolar-spin halogen nuclei. The enhancement effect is also present in lead-containing organometal halide perovskites. Our results demonstrate that in affected samples, it is the relaxation data recorded under non-spinning conditions that characterize the local properties at the metal sites. A practical advantage of fast relaxation at slow MAS is that spectral shapes with orientational chemical shift anisotropy information well retained can be acquired within a shorter experimental time.

  11. Mixed-time parallel evolution in multiple quantum NMR experiments: sensitivity and resolution enhancement in heteronuclear NMR

    International Nuclear Information System (INIS)

    Ying Jinfa; Chill, Jordan H.; Louis, John M.; Bax, Ad

    2007-01-01

    A new strategy is demonstrated that simultaneously enhances sensitivity and resolution in three- or higher-dimensional heteronuclear multiple quantum NMR experiments. The approach, referred to as mixed-time parallel evolution (MT-PARE), utilizes evolution of chemical shifts of the spins participating in the multiple quantum coherence in parallel, thereby reducing signal losses relative to sequential evolution. The signal in a given PARE dimension, t 1 , is of a non-decaying constant-time nature for a duration that depends on the length of t 2 , and vice versa, prior to the onset of conventional exponential decay. Line shape simulations for the 1 H- 15 N PARE indicate that this strategy significantly enhances both sensitivity and resolution in the indirect 1 H dimension, and that the unusual signal decay profile results in acceptable line shapes. Incorporation of the MT-PARE approach into a 3D HMQC-NOESY experiment for measurement of H N -H N NOEs in KcsA in SDS micelles at 50 o C was found to increase the experimental sensitivity by a factor of 1.7±0.3 with a concomitant resolution increase in the indirectly detected 1 H dimension. The method is also demonstrated for a situation in which homonuclear 13 C- 13 C decoupling is required while measuring weak H3'-2'OH NOEs in an RNA oligomer

  12. Structural studies of bacterial transcriptional regulatory proteins by multidimensional heteronuclear NMR

    Energy Technology Data Exchange (ETDEWEB)

    Volkman, Brian Finley [Univ. of California, Berkeley, CA (United States)

    1995-02-01

    Nuclear magnetic resonance spectroscopy was used to elucidate detailed structural information for peptide and protein molecules. A small peptide was designed and synthesized, and its three-dimensional structure was calculated using distance information derived from two-dimensional NMR measurements. The peptide was used to induce antibodies in mice, and the cross-reactivity of the antibodies with a related protein was analyzed with enzyme-linked immunosorbent assays. Two proteins which are involved in regulation of transcription in bacteria were also studied. The ferric uptake regulation (Fur) protein is a metal-dependent repressor which controls iron uptake in bacteria. Two- and three-dimensional NMR techniques, coupled with uniform and selective isotope labeling allowed the nearly complete assignment of the resonances of the metal-binding domain of the Fur protein. NTRC is a transcriptional enhancer binding protein whose N-terminal domain is a "receiver domain" in the family of "two-component" regulatory systems. Phosphorylation of the N-terminal domain of NTRC activates the initiation of transcription of aeries encoding proteins involved in nitrogen regulation. Three- and four-dimensional NMR spectroscopy methods have been used to complete the resonance assignments and determine the solution structure of the N-terminal receiver domain of the NTRC protein. Comparison of the solution structure of the NTRC receiver domain with the crystal structures of the homologous protein CheY reveals a very similar fold, with the only significant difference being the position of helix 4 relative to the rest of the protein. The determination of the structure of the NTRC receiver domain is the first step toward understanding a mechanism of signal transduction which is common to many bacterial regulatory systems.

  13. Heteronuclear cross-polarization in multinuclear multidimensional NMR: Prospects for triple-resonance CP

    Energy Technology Data Exchange (ETDEWEB)

    Majumdar, A.; Zuiderweg, E.R.P. [Univ. of Michigan, Ann Arbor, MI (United States)

    1994-12-01

    Heteronuclear multiple-pulse-based Cross Polarization (HECP) between scalar coupled spins is gaining an important role in high-resolution multidimensional NMR of isotopically labeled biomolecules, especially in experiments involving net magnetization transfer. It has generally been observed that in these situations, the performance of HECP is superior to that of INEPT-based sequences. In particular, HECP-based three-dimensional HCCH spectroscopy is more efficient than the INEPT version of the same experiment. Differences in sensitivity have been intuitively attributed to relaxation effects and technical factors such as radiofrequency (rf) inhomogeneity We present theoretical analyses and computer simulations to probe the effects of these factors. Relaxation effects were treated phenomenologically; we found that relaxation differences are relatively small (up to 25%) between pulsed-free-precession (INEPT) and HECP-although always in favor of HECP. We explored the rf effects by employing a Gaussian distribution of rf amplitude over sample volume. We found that inhomogeneity effects significantly favor HECP over INEPT, especially under conditions of {open_quotes}matched {close_quotes} inhomogeneity in the two rf coils. The differences in favor of HECP indicate that an extension of HECP to triple resonance experiments (TRCP) in I -> S -> Q net transfers might yield better results relative to analogous INEPT-based net transfers. We theoretically analyze the possibilities of TRCP and find that transfer functions are critically dependent on the ratio J{sub IS}/J{sub SQ}. When J{sub IS} equals J{sub SQ}, we find that 100% transfer is possible for truly simultaneous TRCP and this transfer is obtained in a time 1.41 /J. The TRCP time requirement compares favorably with optimally concatenated INEPT-transfers, where net transfer I -> S -> Q is complete at 1.5 /J.

  14. Recent progress in heteronuclear long-range NMR of complex carbohydrates: 3D H2BC and clean HMBC

    DEFF Research Database (Denmark)

    Meier, Sebastian; Petersen, Bent O.; Duus, Jens Øllgaard

    2009-01-01

    carbohydrates whose structure has been determined by NMR, not least due to the enhanced resolution offered by the third dimension in 3D H2BC and the improved spectral quality due to artifact suppression in clean HMBC. Hence these new experiments set the scene to take advantage of the sensitivity boost achieved...... by the latest generation of cold probes for NMR structure determination of even larger and more complex carbohydrates in solution.......The new NMR experiments 3D H2BC and clean HMBC are explored for challenging applications to a complex carbohydrate at natural abundance of 13C. The 3D H2BC experiment is crucial for sequential assignment as it yields heteronuclear one- and two-bond together with COSY correlations for the 1H spins...

  15. An improved synthesis of α-13C glycine and heteronuclear NMR studies of its incorporation into thioredoxin

    International Nuclear Information System (INIS)

    Wishart, D.S.; Sykes, B.D.; Richards, F.M.

    1992-01-01

    We present an improved method to easily prepare gram quantities of α- 13 C glycine beginning from K 13 CN. The four step synthesis involves the production of an N, N-diphenyl-cyanoformamidine intermediate through the coupling of cyanide to N, N-diphenylcarbodiimide. Subsequent reduction by LiAlH 4 and hydrolysis of the resulting amidine produces fully enriched α- 13 C labelled glycine with a 45-50% yield. This relatively fast and simple synthesis uses only commonly available compounds and requires no special equipment, making the process easy to perform in any well equipped biochemistry laboratory. We further demonstrate that the product may be used, without extensive purification, to specifically label bacterially expressed proteins (E. coli thioredoxin) through standard biosynthetic procedures. We also show that the 13 C glycine-labelled protein may be readily analyzed using commonly available heteronuclear NMR techniques. Complete assignments for all 9 glycines of native E. coli thoredoxin are presented. (Author)

  16. Adiabatic Low-Pass J Filters for Artifact Suppression in Heteronuclear NMR

    DEFF Research Database (Denmark)

    Meier, Sebastian; Benie, Andrew J; Duus, Jens Øllgaard

    2009-01-01

    NMR artifact purging: Modern NMR experiments depend on efficient coherence transfer pathways for their sensitivity and on suppression of undesired pathways leading to artifacts for their spectral clarity. A novel robust adiabatic element suppresses hard-to-get-at artifacts....

  17. Broadband cross-polarization-based heteronuclear dipolar recoupling for structural and dynamic NMR studies of rigid and soft solids

    International Nuclear Information System (INIS)

    Kharkov, B. B.; Chizhik, V. I.; Dvinskikh, S. V.

    2016-01-01

    Dipolar recoupling is an essential part of current solid-state NMR methodology for probing atomic-resolution structure and dynamics in solids and soft matter. Recently described magic-echo amplitude- and phase-modulated cross-polarization heteronuclear recoupling strategy aims at efficient and robust recoupling in the entire range of coupling constants both in rigid and highly dynamic molecules. In the present study, the properties of this recoupling technique are investigated by theoretical analysis, spin-dynamics simulation, and experimentally. The resonance conditions and the efficiency of suppressing the rf field errors are examined and compared to those for other recoupling sequences based on similar principles. The experimental data obtained in a variety of rigid and soft solids illustrate the scope of the method and corroborate the results of analytical and numerical calculations. The technique benefits from the dipolar resolution over a wider range of coupling constants compared to that in other state-of-the-art methods and thus is advantageous in studies of complex solids with a broad range of dynamic processes and molecular mobility degrees

  18. Hydrothermal liquefaction oil and hydrotreated product from pine feedstock characterized by heteronuclear two-dimensional NMR spectroscopy and FT-ICR mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Sudasinghe, Nilusha; Cort, John R.; Hallen, Richard T.; Olarte, Mariefel V.; Schmidt, Andrew J.; Schaub, Tanner

    2014-12-01

    Hydrothermal liquefaction (HTL) crude oil and hydrotreated product from pine tree farm waste (forest product residual, FPR) have been analyzed by direct infusion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) in both positive- and negative-ionization modes and high-resolution twodimensional heteronuclear 1H-13C NMR spectroscopy. FT-ICR MS resolves thousands of compounds in complex oils and provides unparalleled compositional details for individual molecules for identification of compound class (heteroatom content), type (number of rings plus double bonds to carbon or double bond equivalents (DBE) and carbon number (degree of alkylation). Heteronuclear 1H-13C NMR spectroscopy provides one-bond and multiple-bond correlations between pairs of 1H and 13C chemical shifts that are characteristic of different organic functional groups. Taken together this information provides a picture of the chemical composition of these oils. Pyrolysis crude oil product from pine wood was characterized for comparison. Generally, pyrolysis oil is comprised of a more diverse distribution of heteroatom classes with higher oxygen number relative to HTL oil as shown by both positive- and negative-ion ESI FT-ICR MS. A total of 300 N1, 594 O1 and 267 O2 compounds were observed as products of hydrotreatment. The relative abundance of N1O1, N1O2, N1O3, N2, N2O1, N2O2 and O3 compounds are reduced to different degrees after hydrotreatment and other higher heteroatom containing species (O4-O10, N1O4, N1O5 and N2O3) are completely removed by hydrotreatment.

  19. Analysis of the backbone dynamics of interleukin-1β using two-dimensional inverse detected heteronuclear 15N-1H NMR spectroscopy

    International Nuclear Information System (INIS)

    Clore, G.M.; Driscoll, P.C.; Wingfield, P.T.; Gronenborn, A.M.

    1990-01-01

    The backbone dynamics of uniformly 15 N-labeled interleukin-1β are investigated by using two-dimensional inverse detected heteronuclear 15 N- 1 H NMR spectroscopy. 15 N T 1 , T 2 , and NOE data at a spectrometer frequency of 600 MHz are obtained for 90% of the backbone amide groups. The data provide evidence for motions on three time scales. All the residues exhibit very fast motions on a time scale of approx-lt 20-50 ps that can be characterized by a single-order parameter with an average value of 0.82 ± 0.05. Thirty-two residues also display motions on a time scale of 0.5-4 ns, slightly less than the overall rotational correlation time of the protein (8.3 ns). While the simple formulation can account for the 15 N T 1 and T 2 data, it fails to account for the 15 N- 1 H NOE data and yields calculated values for the NOEs that are either too small or negative, whereas the observed NOEs are positive. Another 42 residues are characterized by some sort of motion on the 30-ns-10-ms time scale, which results in 15 N line broadening due to chemical exchange between different conformational substates with distinct 15 N chemical shifts. In general, the motions on both the 0.5-4-ns and 30-ns-10-ms time scales are localized in surface-accessible loops and turns connecting the β-strands, as well as at the beginning and end of strands. Finally, the kinetic and equilibrium properties of a slow conformational equilibrium between a major and a minor species, involving at least 19 residues and located on one contiguous face of the molecule, are characterized by using 1 H- 15 N correlation spectroscopy, 1 H- 15 N heteronuclear multiple quantum coherence-nuclear Overhauser enhancement spectroscopy, and 1 H- 1 H nuclear Overhauser enhancement spectroscopy

  20. Heteronuclear multidimensional NMR and homology modelling studies of the C-terminal nucleotide-binding domain of the human mitochondrial ABC transporter ABCB6

    Energy Technology Data Exchange (ETDEWEB)

    Kurashima-Ito, Kaori [RIKEN, Cellular and Molecular Biology Laboratory (Japan); Ikeya, Teppei [National Institute of Advanced Industrial Science and Technology (AIST), (Japan); Senbongi, Hiroshi [Mitochondrial Diseases Group, MRC Dunn Human NutritionUnit (United Kingdom); Tochio, Hidehito [International Graduate School of Arts and Sciences, Supramolecular Biology, Yokohama City University, Molecular Biophysics Laboratory (Japan); Mikawa, Tsutomu [RIKEN, Cellular and Molecular Biology Laboratory (Japan); Shibata, Takehiko [RIKEN, Shibata Distinguished Senior Scientist Laboratory (Japan); Ito, Yutaka [RIKEN, Cellular and Molecular Biology Laboratory (Japan)], E-mail: ito-yutaka@center.tmu.ac.jp

    2006-05-15

    Human ATP-binding cassette, sub-family B, member 6 (ABCB6) is a mitochondrial ABC transporter, and presumably contributes to iron homeostasis. Aimed at understanding the structural basis for the conformational changes accompanying the substrate-transportation cycle, we have studied the C-terminal nucleotide-binding domain of ABCB6 (ABCB6-C) in both the nucleotide-free and ADP-bound states by heteronuclear multidimensional NMR and homology modelling. A non-linear sampling scheme was utilised for indirectly acquired {sup 13}C and {sup 15}N dimensions of all 3D triple-resonance NMR experiments, in order to overcome the instability and the low solubility of ABCB6-C. The backbone resonances for approximately 25% of non-proline residues, which are mostly distributed around the functionally important loops and in the Helical domain, were not observed for nucleotide-free form of ABCB6-C. From the pH, temperature and magnetic field strength dependencies of the resonance intensities, we concluded that this incompleteness in the assignments is mainly due to the exchange between multiple conformations at an intermediate rate on the NMR timescale. These localised conformational dynamics remained in ADP-bound ABCB6-C except for the loops responsible for adenine base and {alpha}/{beta}-phosphate binding. These results revealed that the localised dynamic cooperativity, which was recently proposed for a prokaryotic ABC MJ1267, also exists in a higher eukaryotic ABC, and is presumably shared by all members of the ABC family. Since the Helical domain is the putative interface to the transmembrane domain, this cooperativity may explain the coupled functions between domains in the substrate-transportation cycle.

  1. Avoiding bias effects in NMR experiments for heteronuclear dipole-dipole coupling determinations: principles and application to organic semiconductor materials.

    Science.gov (United States)

    Kurz, Ricardo; Cobo, Marcio Fernando; de Azevedo, Eduardo Ribeiro; Sommer, Michael; Wicklein, André; Thelakkat, Mukundan; Hempel, Günter; Saalwächter, Kay

    2013-09-16

    Carbon-proton dipole-dipole couplings between bonded atoms represent a popular probe of molecular dynamics in soft materials or biomolecules. Their site-resolved determination, for example, by using the popular DIPSHIFT experiment, can be challenged by spectral overlap with nonbonded carbon atoms. The problem can be solved by using very short cross-polarization (CP) contact times, however, the measured modulation curves then deviate strongly from the theoretically predicted shape, which is caused by the dependence of the CP efficiency on the orientation of the CH vector, leading to an anisotropic magnetization distribution even for isotropic samples. Herein, we present a detailed demonstration and explanation of this problem, as well as providing a solution. We combine DIPSHIFT experiments with the rotor-directed exchange of orientations (RODEO) method, and modifications of it, to redistribute the magnetization and obtain undistorted modulation curves. Our strategy is general in that it can also be applied to other types of experiments for heteronuclear dipole-dipole coupling determinations that rely on dipolar polarization transfer. It is demonstrated with perylene-bisimide-based organic semiconductor materials, as an example, in which measurements of dynamic order parameters reveal correlations of the molecular dynamics with the phase structure and functional properties. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Adiabatic fast passage application in solid state NMR study of cross relaxation and molecular dynamics in heteronuclear systems.

    Science.gov (United States)

    Baranowski, M; Woźniak-Braszak, A; Jurga, K

    2016-01-01

    The paper presents the benefits of using fast adiabatic passage for the study of molecular dynamics in the solid state heteronuclear systems in the laboratory frame. A homemade pulse spectrometer operating at the frequency of 30.2MHz and 28.411MHz for protons and fluorines, respectively, has been enhanced with microcontroller direct digital synthesizer DDS controller [1-4]. This work briefly describes how to construct a low-cost and easy-to-assemble adiabatic extension set for homemade and commercial spectrometers based on recently very popular Arduino shields. The described set was designed for fast adiabatic generation. Timing and synchronization problems are discussed. The cross-relaxation experiments with different initial states of the two spin systems have been performed. Contrary to our previous work [5] where the steady-state NOE experiments were conducted now proton spins (1)H are polarized in the magnetic field B0 while fluorine spins (19)F are perturbed by selective saturation for a short time and then the system is allowed to evolve for a period in the absence of a saturating field. The adiabatic passage application leads to a reversal of magnetization of fluorine spins and increases the amplitude of the signal. Copyright © 2015 Elsevier Inc. All rights reserved.

  3. Novel multi-dimensional heteronuclear NMR techniques for the study of 13C-O-acetylated oligosaccharides: Expanding the dimensions for carbohydrate structures

    Energy Technology Data Exchange (ETDEWEB)

    Jones, David N.M. [University of Colorado Health Sciences Center, Departments of Pharmacology (United States); Bendiak, Brad [University of Colorado Health Sciences Center, Departments of Cellular and Structural Biology (United States)

    1999-10-15

    Complex carbohydrates have critical roles in a wide variety of biological processes. An understanding of the molecular mechanisms that underlie these processes is essential in the development of novel oligosaccharide-based therapeutic strategies. Unfortunately, obtaining detailed structural information for larger oligosaccharides (>10 residues) can be exceedingly difficult, especially where the amount of sample available is limited. Here we demonstrate the application of {sup 13} C O-acetylation in combination with novel NMR experiments to obtain much of the information required to characterize the primary structure of oligosaccharides. (H)C{sub Me}COH-HEHAHA and H(C{sub Me})COH-HEHAHA experiments are presented that use heteronuclear Hartmann-Hahn transfer to correlate the acetyl groups with sugar ring protons in peracetylated oligosaccharides. The in-phase, pure absorption nature of the correlation peaks in these experiments allows measurement of both chemical shifts and, importantly, {sup 1}H-{sup 1}H coupling constants that are used to define the stereochemistry of the sugar ring. The (HC{sub Me})COH and (HC{sub Me})COH-RELAY experiments provide additional methods for obtaining chemical shift assignments for larger oligosaccharides to define the sites of glycosidic linkages from the patterns of acetylation.

  4. On four dimensional mirror symmetry

    International Nuclear Information System (INIS)

    Losev, A.; Nekrasov, N.; Shatashvili, S.

    2000-01-01

    A conjecture relating instanton calculus in four dimensional supersymmetric theories and the deformation theory of Lagrangian submanifolds in C 2r invariant under a (subgroup of) Sp(2r,Z) is formulated. This is a four dimensional counterpart of the mirror symmetry of topological strings (relating Gromov-Witten invariants and generalized variations of Hodge structure). (orig.)

  5. Accurate measurement of heteronuclear dipolar couplings by phase-alternating R-symmetry (PARS) sequences in magic angle spinning NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Guangjin, E-mail: hou@udel.edu, E-mail: tpolenov@udel.edu; Lu, Xingyu, E-mail: luxingyu@udel.edu, E-mail: lexvega@comcast.net; Vega, Alexander J., E-mail: luxingyu@udel.edu, E-mail: lexvega@comcast.net; Polenova, Tatyana, E-mail: hou@udel.edu, E-mail: tpolenov@udel.edu [Department of Chemistry and Biochemistry, University of Delaware, Newark, Delaware 19716, USA and Pittsburgh Center for HIV Protein Interactions, University of Pittsburgh School of Medicine, 1051 Biomedical Science Tower 3, 3501 Fifth Ave., Pittsburgh, Pennsylvania 15261 (United States)

    2014-09-14

    We report a Phase-Alternating R-Symmetry (PARS) dipolar recoupling scheme for accurate measurement of heteronuclear {sup 1}H-X (X = {sup 13}C, {sup 15}N, {sup 31}P, etc.) dipolar couplings in MAS NMR experiments. It is an improvement of conventional C- and R-symmetry type DIPSHIFT experiments where, in addition to the dipolar interaction, the {sup 1}H CSA interaction persists and thereby introduces considerable errors in the dipolar measurements. In PARS, phase-shifted RN symmetry pulse blocks applied on the {sup 1}H spins combined with π pulses applied on the X spins at the end of each RN block efficiently suppress the effect from {sup 1}H chemical shift anisotropy, while keeping the {sup 1}H-X dipolar couplings intact. Another advantage over conventional DIPSHIFT experiments, which require the signal to be detected in the form of a reduced-intensity Hahn echo, is that the series of π pulses refocuses the X chemical shift and avoids the necessity of echo formation. PARS permits determination of accurate dipolar couplings in a single experiment; it is suitable for a wide range of MAS conditions including both slow and fast MAS frequencies; and it assures dipolar truncation from the remote protons. The performance of PARS is tested on two model systems, [{sup 15}N]-N-acetyl-valine and [U-{sup 13}C,{sup 15}N]-N-formyl-Met-Leu-Phe tripeptide. The application of PARS for site-resolved measurement of accurate {sup 1}H-{sup 15}N dipolar couplings in the context of 3D experiments is presented on U-{sup 13}C,{sup 15}N-enriched dynein light chain protein LC8.

  6. Na/Ca Intermixing around Silicate and Phosphate Groups in Bioactive Phosphosilicate Glasses Revealed by Heteronuclear Solid-State NMR and Molecular Dynamics Simulations.

    Science.gov (United States)

    Mathew, Renny; Stevensson, Baltzar; Edén, Mattias

    2015-04-30

    We characterize the intermixing of network-modifying Na(+)/Ca(2+) ions around the silicate (QSi(n)) and phosphate (QP(n)) tetrahedra in a series of 16 Na2O–CaO–SiO2–P2O5 glasses, whose P content and silicate network connectivity were varied independently. The set includes both bioactive and bioinactive compositions and also encompasses two soda-lime-silicate members devoid of P, as well as two CaO–SiO2 glasses and one Na2O–SiO2–P2O5 glass. The various Si/P↔Na/Ca contacts were probed by molecular dynamics (MD) simulations together with heteronuclear magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) experimentation utilizing (23)Na{(31)P} and (23)Na{(29)Si} REDOR, as well as (31)P{ (23)Na} and (29)Si{(23)Na} REAPDOR. We introduce an approach for quantifying the extent of Na(+)/Ca(2+) ordering around a given QP(n) or QSi(n) group, encoded by the preference factor 0⩽ PM ⩽ 1 conveying the relative weights of a random cation intermixing (PM = 0) and complete preference/ordering (PM = 1) for one of the species M, which represents either Na(+) or Ca(2+). The MD-derived preference factors reveal phosphate and silicate species surrounded by Na(+)/Ca(2+) ions intermixed nearly randomly (PM ≲ 0.15), except for the QSi(4) and QSi(1) groups, which manifest more significant cation ordering with preference for Na+ and Ca2+, respectively. The overall weak preferences are essentially independent of the Si and P contents of the glass, whereas PM primarily correlates with the total amount of network modifiers: as the latter is increased, the Na/Ca distribution around the {QP(0), QSi(1), QSi(2)} groups with preference for Ca2(+ )tend to randomize (i.e., PCa decreases), while the PNa-values grow slightly for the {QP(1), QSi(3), QSi(4)} species already preferring coordination of Na. The set of experimental preference factors {PCa} for the orthophosphate (QP(0)) groups extracted from (31)P{(23)Na} REAPDOR NMR-derived M2(P–Na) dipolar second moments agrees

  7. A Four-Dimensional Approach

    African Journals Online (AJOL)

    ... of East Asian Students in English-speaking Countries: A Four-Dimensional ... country's language greatly shapes all aspects of the student's international education ... Taking this ecological approach will help clearly define the role that home ...

  8. Heteronuclear Micro-Helmholtz Coil Facilitates µm-Range Spatial and Sub-Hz Spectral Resolution NMR of nL-Volume Samples on Customisable Microfluidic Chips.

    Directory of Open Access Journals (Sweden)

    Nils Spengler

    Full Text Available We present a completely revised generation of a modular micro-NMR detector, featuring an active sample volume of ∼ 100 nL, and an improvement of 87% in probe efficiency. The detector is capable of rapidly screening different samples using exchangeable, application-specific, MEMS-fabricated, microfluidic sample containers. In contrast to our previous design, the sample holder chips can be simply sealed with adhesive tape, with excellent adhesion due to the smooth surfaces surrounding the fluidic ports, and so withstand pressures of ∼2.5 bar, while simultaneously enabling high spectral resolution up to 0.62 Hz for H2O, due to its optimised geometry. We have additionally reworked the coil design and fabrication processes, replacing liquid photoresists by dry film stock, whose final thickness does not depend on accurate volume dispensing or precise levelling during curing. We further introduced mechanical alignment structures to avoid time-intensive optical alignment of the chip stacks during assembly, while we exchanged the laser-cut, PMMA spacers by diced glass spacers, which are not susceptible to melting during cutting. Doing so led to an overall simplification of the entire fabrication chain, while simultaneously increasing the yield, due to an improved uniformity of thickness of the individual layers, and in addition, due to more accurate vertical positioning of the wirebonded coils, now delimited by a post base plateau. We demonstrate the capability of the design by acquiring a 1H spectrum of ∼ 11 nmol sucrose dissolved in D2O, where we achieved a linewidth of 1.25 Hz for the TSP reference peak. Chemical shift imaging experiments were further recorded from voxel volumes of only ∼ 1.5 nL, which corresponded to amounts of just 1.5 nmol per voxel for a 1 M concentration. To extend the micro-detector to other nuclei of interest, we have implemented a trap circuit, enabling heteronuclear spectroscopy, demonstrated by two 1H/13C 2D HSQC

  9. A general assignment method for oriented sample (OS) solid-state NMR of proteins based on the correlation of resonances through heteronuclear dipolar couplings in samples aligned parallel and perpendicular to the magnetic field.

    Science.gov (United States)

    Lu, George J; Son, Woo Sung; Opella, Stanley J

    2011-04-01

    A general method for assigning oriented sample (OS) solid-state NMR spectra of proteins is demonstrated. In principle, this method requires only a single sample of a uniformly ¹⁵N-labeled membrane protein in magnetically aligned bilayers, and a previously assigned isotropic chemical shift spectrum obtained either from solution NMR on micelle or isotropic bicelle samples or from magic angle spinning (MAS) solid-state NMR on unoriented proteoliposomes. The sequential isotropic resonance assignments are transferred to the OS solid-state NMR spectra of aligned samples by correlating signals from the same residue observed in protein-containing bilayers aligned with their normals parallel and perpendicular to the magnetic field. The underlying principle is that the resonances from the same residue have heteronuclear dipolar couplings that differ by exactly a factor of two between parallel and perpendicular alignments. The method is demonstrated on the membrane-bound form of Pf1 coat protein in phospholipid bilayers, whose assignments have been previously made using an earlier generation of methods that relied on the preparation of many selectively labeled (by residue type) samples. The new method provides the correct resonance assignments using only a single uniformly ¹⁵N-labeled sample, two solid-state NMR spectra, and a previously assigned isotropic spectrum. Significantly, this approach is equally applicable to residues in alpha helices, beta sheets, loops, and any other elements of tertiary structure. Moreover, the strategy bridges between OS solid-state NMR of aligned samples and solution NMR or MAS solid-state NMR of unoriented samples. In combination with the development of complementary experimental methods, it provides a step towards unifying these apparently different NMR approaches. Copyright © 2011 Elsevier Inc. All rights reserved.

  10. Four Dimensional Trace Space Measurement

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez, M.

    2005-02-10

    Future high energy colliders and FELs (Free Electron Lasers) such as the proposed LCLS (Linac Coherent Light Source) at SLAC require high brightness electron beams. In general a high brightness electron beam will contain a large number of electrons that occupy a short longitudinal duration, can be focused to a small transverse area while having small transverse divergences. Therefore the beam must have a high peak current and occupy small areas in transverse phase space and so have small transverse emittances. Additionally the beam should propagate at high energy and have a low energy spread to reduce chromatic effects. The requirements of the LCLS for example are pulses which contain 10{sup 10} electrons in a temporal duration of 10 ps FWHM with projected normalized transverse emittances of 1{pi} mm mrad[1]. Currently the most promising method of producing such a beam is the RF photoinjector. The GTF (Gun Test Facility) at SLAC was constructed to produce and characterize laser and electron beams which fulfill the LCLS requirements. Emittance measurements of the electron beam at the GTF contain evidence of strong coupling between the transverse dimensions of the beam. This thesis explores the effects of this coupling on the determination of the projected emittances of the electron beam. In the presence of such a coupling the projected normalized emittance is no longer a conserved quantity. The conserved quantity is the normalized full four dimensional phase space occupied by the beam. A method to determine the presence and evaluate the strength of the coupling in emittance measurements made in the laboratory is developed. A method to calculate the four dimensional volume the beam occupies in phase space using quantities available in the laboratory environment is also developed. Results of measurements made of the electron beam at the GTF that demonstrate these concepts are presented and discussed.

  11. New four-dimensional symmetry

    International Nuclear Information System (INIS)

    Hsu, J.P.

    1976-01-01

    A new picture of nature is proposed in which there are only two fundamental universal constants anti e (identical with e/c) and dirac constant (identical with dirac constant/c). The theory is developed within the framework of a new four-dimensional symmetry which is constructed on the basis of the Poincare--Einstein principle of relativity for the laws of physics and the Newtonian concept of time. One obtains a new space--light transformation law, a velocity-addition law, and so on. In this symmetry scheme, the speed of light is constant and is completely relative. The new theory is logically self-consistent, and it moreover is in agreement with all previously established experimental facts, such as the ''lifetime dilatation'' of unstable particles, the Michelson--Morley experiment, etc. There is a difference relative to the usual theory, though, in that our theory predicts a new law for the Doppler frequency shift, which can be tested experimentally by measuring the second-order frequency shift

  12. Development of uniformly stable isotope labeling system in higher plants for hetero-nuclear NMR experiments in vitro and in vivo

    International Nuclear Information System (INIS)

    Kikuchi, J.

    2005-01-01

    Full text: Novel methods for measurement of living systems are making new breakthroughs in life science. In the era of the metabolome (analysis of all measurable metabolites), a MS-based approach is considered to be the major technology, whereas a NMR-based method is recognized as minor technology due to its low sensitivity. Therefore, my laboratory is currently focusing to develop novel methodologies for an NMR-based metabolomics. This will be achieved by uniform stable isotope labeling of higher plants allowing application of multi-dimensional NMR experiments used in protein structure determination. Using these novel methods, I will analyze the dynamic molecular networks inside tissues. Especially, use of stable isotope labeling methods has enormous advantage for discrimination of incorporated or de novo synthesized compounds. Furthermore, potentiality of in vivo-NMR metabolomics will be discussed in the conference. (author)

  13. The covariance of the differences between experimental and theoretical chemical shifts as an aid for assigning two-dimensional heteronuclear correlation solid-state NMR spectra

    Czech Academy of Sciences Publication Activity Database

    Czernek, Jiří; Brus, Jiří

    2014-01-01

    Roč. 608, 21 July (2014), s. 334-339 ISSN 0009-2614 R&D Projects: GA ČR(CZ) GA14-03636S Institutional support: RVO:61389013 Keywords : NMR * DFT * covariance Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.897, year: 2014

  14. Heteronuclear 2D (1H-13C) MAS NMR Resolves the Electronic Structure of Coordinated Histidines in Light-Harvesting Complex II: Assessment of Charge Transfer and Electronic Delocalization Effect

    International Nuclear Information System (INIS)

    Matysik, Joerg; Boer, Ido de; Gast, Peter; Gorkom, Hans J. van; Groot, Huub J.M. de

    2004-01-01

    In a recent MAS NMR study, two types of histidine residues in the light-harvesting complex II (LH2) of Rhodopseudomonas acidophila were resolved: Type 1 (neutral) and Type 2 (positively charged) (Alia et al. J. Am. Chem. Soc.). The isotropic 13 C shifts of histidines coordinating to B850 BChl a are similar to fully positively charged histidine, while the 15 N shift anisotropy shows a predominantly neutral character. In addition the possibility that the ring currents are quenched by overlap in the superstructure of the complete ring of 18 B850 molecules in the LH2 complex could not be excluded. In the present work, by using two-dimensional heteronuclear ( 1 H- 13 C) dipolar correlation spectroscopy with phase-modulated Lee-Goldburg homonuclear 1 H decoupling applied during the t 1 period, a clear and unambiguous assignment of the protons of histidine interacting with the magnesium of a BChl a molecule is obtained and a significant ring current effect from B850 on the coordinating histidine is resolved. Using the ring current shift on 1 H, we refine the 13 C chemical shift assignment of the coordinating histidine and clearly distinguish the electronic structure of coordinating histidines from that of fully positively charged histidine. The DFT calculations corroborate that the coordinating histidines carry ∼0.2 electronic equivalent of positive charge in LH2. In addition, the data indicate that the ground state electronic structures of individual BChl a/His complexes is largely independent of supermolecular π interactions in the assembly of 18 B850 ring in LH2

  15. (13)C heteronuclear NMR studies of the interaction of cultured neurons and astrocytes and aluminum blockade of the preferential release of citrate from astrocytes.

    Science.gov (United States)

    Meshitsuka, Shunsuke; Aremu, David A

    2008-02-01

    Citrate has been identified as a major tricarboxylic acid (TCA) cycle constituent preferentially released by astrocytes. We undertook the present study to examine further the nature of metabolic compartmentation in central nervous system tissues using (13)C-labeled glucose and to provide new information on the influence of aluminum on the metabolic interaction between neurons and astrocytes. Metabolites released into the culture medium from astrocytes and neuron-astrocyte coculture, as well as the perchloric acid extracts of the cells were analyzed using 2D (1)H and (13)C NMR spectroscopy. Astrocytes released citrate into the culture medium and the released citrate was consumed by neurons in coculture. Citrate release by astrocytes was blocked in the presence of aluminum, with progressive accumulation of citrate within the cells. We propose citrate supply is a more efficient energy source than lactate for neurons to produce ATP, especially in the hypoglycemic state on account of it being a direct component of the TCA cycle. Astrocytes may be the cellular compartment for aluminum accumulation as a citrate complex in the brain.

  16. Super integrable four-dimensional autonomous mappings

    International Nuclear Information System (INIS)

    Capel, H W; Sahadevan, R; Rajakumar, S

    2007-01-01

    A systematic investigation of the complete integrability of a fourth-order autonomous difference equation of the type w(n + 4) = w(n)F(w(n + 1), w(n + 2), w(n + 3)) is presented. We identify seven distinct families of four-dimensional mappings which are super integrable and have three (independent) integrals via a duality relation as introduced in a recent paper by Quispel, Capel and Roberts (2005 J. Phys. A: Math. Gen. 38 3965-80). It is observed that these seven families can be related to the four-dimensional symplectic mappings with two integrals including all the four-dimensional periodic reductions of the integrable double-discrete modified Korteweg-deVries and sine-Gordon equations treated in an earlier paper by two of us (Capel and Sahadevan 2001 Physica A 289 86-106)

  17. Heteronuclear proton assisted recoupling

    Science.gov (United States)

    De Paëpe, Gaël; Lewandowski, Józef R.; Loquet, Antoine; Eddy, Matt; Megy, Simon; Böckmann, Anja; Griffin, Robert G.

    2011-03-01

    We describe a theoretical framework for understanding the heteronuclear version of the third spin assisted recoupling polarization transfer mechanism and demonstrate its potential for detecting long-distance intramolecular and intermolecular 15N-13C contacts in biomolecular systems. The pulse sequence, proton assisted insensitive nuclei cross polarization (PAIN-CP) relies on a cross term between 1H-15N and 1H-13C dipolar couplings to mediate zero- and/or double-quantum 15N-13C recoupling. In particular, using average Hamiltonian theory we derive effective Hamiltonians for PAIN-CP and show that the transfer is mediated by trilinear terms of the form N±C∓Hz (ZQ) or N±C±Hz (DQ) depending on the rf field strengths employed. We use analytical and numerical simulations to explain the structure of the PAIN-CP optimization maps and to delineate the appropriate matching conditions. We also detail the dependence of the PAIN-CP polarization transfer with respect to local molecular geometry and explain the observed reduction in dipolar truncation. In addition, we demonstrate the utility of PAIN-CP in structural studies with 15N-13C spectra of two uniformly 13C,15N labeled model microcrystalline proteins—GB1, a 56 amino acid peptide, and Crh, a 85 amino acid domain swapped dimer (MW = 2 × 10.4 kDa). The spectra acquired at high magic angle spinning frequencies (ωr/2π > 20 kHz) and magnetic fields (ω0H/2π = 700-900 MHz) using moderate rf fields, yield multiple long-distance intramonomer and intermonomer 15N-13C contacts. We use these distance restraints, in combination with the available x-ray structure as a homology model, to perform a calculation of the monomer subunit of the Crh protein.

  18. NMR of lignins

    Science.gov (United States)

    John Ralph; Larry L. Landucci

    2010-01-01

    This chapter will consider the basic aspects and findings of several forms of NMR spectroscopy, including separate discussions of proton, carbon, heteronuclear, and multidimensional NMR. Enhanced focus will be on 13C NMR, because of its qualitative and quantitative importance, followed by NMR’s contributions to our understanding of lignin...

  19. Heteronuclear Long-Range Correlation

    DEFF Research Database (Denmark)

    Sørensen, Ole W.

    The lecture will cover heteronuclear long-range correlation techniques like HMBC, H2BC, and HAT HMBC with the emphasis on determining the number of covalent bonds between two spins being correlated. H2BC and HMBC spectra are quite complementary as a peak can be strong in one of the two spectra...

  20. Extended supersymmetry in four-dimensional Euclidean space

    International Nuclear Information System (INIS)

    McKeon, D.G.C.; Sherry, T.N.

    2000-01-01

    Since the generators of the two SU(2) groups which comprise SO(4) are not Hermitian conjugates of each other, the simplest supersymmetry algebra in four-dimensional Euclidean space more closely resembles the N=2 than the N=1 supersymmetry algebra in four-dimensional Minkowski space. An extended supersymmetry algebra in four-dimensional Euclidean space is considered in this paper; its structure resembles that of N=4 supersymmetry in four-dimensional Minkowski space. The relationship of this algebra to the algebra found by dimensionally reducing the N=1 supersymmetry algebra in ten-dimensional Euclidean space to four-dimensional Euclidean space is examined. The dimensional reduction of N=1 super Yang-Mills theory in ten-dimensional Minkowski space to four-dimensional Euclidean space is also considered

  1. NMR

    International Nuclear Information System (INIS)

    Kneeland, J.B.; Lee, B.C.P.; Whalen, J.P.; Knowles, R.J.R.; Cahill, P.T.

    1984-01-01

    Although still quite new, NMR imaging has already emerged as a safe, noninvasive, painless, and effective diagnostic modality requiring no ionizing radiation. Also, NMR appears already to have established itself as the method of choice for the examination of the brain spinal cord (excluding herniated disks). Another area in which NMR excels is in the examination of the pelvis. The use of surface coils offers the promise of visualizing structures with resolution unobtainable by any other means. In addition, NMR, with its superb visualization of vascular structures and potential ability to measure flow, may soon revolutionize the diagnosis of cardiovascular disease. Finally, NMR, through biochemically and physiologically based T/sub 1/ and T/sub 2/ indices or through spectroscopy, may provide a means of monitoring therapeutic response so as to permit tailoring of treatment to the individual patient. In short, NMR is today probably at the same stage as the x-ray was in Roentgen's day

  2. Unmanned Aerial System Four-Dimensional Gunnery Training Device Development

    Science.gov (United States)

    2017-10-01

    Aerial System (UAS) Four-Dimensional Gunnery Training Device: Training Effectiveness Assessment (James & Miller, in press). 31 Technical ...Research Product 2018-05 Unmanned Aerial System Four-Dimensional Gunnery Training Device Development David R. James...for the Department of the Army by Northrop Grumman Corporation. Technical review by Thomas Rhett Graves, Ph.D., U.S. Army Research Institute

  3. Inverse Operation of Four-dimensional Vector Matrix

    OpenAIRE

    H J Bao; A J Sang; H X Chen

    2011-01-01

    This is a new series of study to define and prove multidimensional vector matrix mathematics, which includes four-dimensional vector matrix determinant, four-dimensional vector matrix inverse and related properties. There are innovative concepts of multi-dimensional vector matrix mathematics created by authors with numerous applications in engineering, math, video conferencing, 3D TV, and other fields.

  4. Four-dimensional strings: Phenomenology and model building

    International Nuclear Information System (INIS)

    Quiros, M.

    1989-01-01

    In these lectures we will review some of the last developments in string theories leading to the construction of realistic four-dimensional string models. Special attention will be paid to world-sheet and space-time supersymmetry, modular invariance and model building for supersymmetric and (tachyon-free) nonsupersymmetric ten and four-dimensional models. (orig.)

  5. Oscillator potential for the four-dimensional Hall effect

    International Nuclear Information System (INIS)

    Mardoyan, Levon; Nersessian, Armen

    2005-01-01

    We suggest an exactly solvable model of an oscillator on a four-dimensional sphere interacting with an SU(2) Yang monopole. We show that the properties of the model essentially depend on the monopole charge

  6. Commutative curvature operators over four-dimensional generalized symmetric

    Directory of Open Access Journals (Sweden)

    Ali Haji-Badali

    2014-12-01

    Full Text Available Commutative properties of four-dimensional generalized symmetric pseudo-Riemannian manifolds were considered. Specially, in this paper, we studied Skew-Tsankov and Jacobi-Tsankov conditions in 4-dimensional pseudo-Riemannian generalized symmetric manifolds.

  7. Massive supermultiplets in four-dimensional superstring theory

    International Nuclear Information System (INIS)

    Feng Wanzhe; Lüst, Dieter; Schlotterer, Oliver

    2012-01-01

    We extend the discussion of Feng et al. (2011) on massive Regge excitations on the first mass level of four-dimensional superstring theory. For the lightest massive modes of the open string sector, universal supermultiplets common to all four-dimensional compactifications with N=1,2 and N=4 spacetime supersymmetry are constructed respectively - both their vertex operators and their supersymmetry variations. Massive spinor helicity methods shed light on the interplay between individual polarization states.

  8. Heteronuclear 2D NMR studies on an engineered insulin monomer: Assignments and characterization of the receptor-binding surface by selective 2H and 13C labeling with application to protein design

    International Nuclear Information System (INIS)

    Weiss, M.A.; Hua, Qingxin; Lynch, C.S.; Shoelson, S.E.; Frank, B.H.

    1991-01-01

    Insulin provides an important model for the application of genetic engineering to rational protein design and has been well characterized in the crystal state. However, self-association of insulin in solution has precluded complementary 2D NMR study under physiological conditions. The authors demonstrate here that such limitations may be circumvented by the use of a monomeric analogue that contains three amino acid substitutions on the protein surface (HisB10 → Asp, ProB28 → Lys, and LysB29 → Pro); this analogue (designated DKP-insulin) retains native receptor-binding potency. Comparative 1 H NMR studies of native human insulin and a series of three related analogues-(i) the singly substituted analogue [HisB10→Asp], (ii) the doubly substituted analogue [ProB28→Lys; LysB29→Pro], and (iii) DKP-insulin-demonstrate progressive reduction in concentration-dependent line-broadening in accord with the results of analytical ultracentrifugation. Extensive nonlocal interactions are observed in the NOESY spectrum of DKP-insulin, indicating that this analogue adopts a compact and stably folded structure as a monomer in overall accord with crystal models. Site-specific 2 H and 13 C isotopic labels are introduced by semisynthesis as probes for the structure and dynamics of the receptor-binding surface. These studies confirm and extend under physiological conditions the results of a previous 2D NMR analysis of native insulin in 20% acetic acid. Implications for the role of protein flexibility in receptor recognition are discussed with application to the design of novel insulin analogues

  9. 1H, 13C and 13N chemical shifts and 1H-15N and 13C-15N heteronuclear spin-spin coupling constants n the NMR spectra of 5-substituted furfural oximes

    International Nuclear Information System (INIS)

    Popelis, Yu.Yu.; Liepin'sh, E.E.; Lukevits, E.Ya.

    1986-01-01

    The 1 H, 13 C, and 15 N NMR spectra of 15 N-enriched 5-substituted furfural oximes were investigated. It was shown that the chemical shifts of the ring atoms and the oxime group correlate satisfactorily with the F and R substituent constants, whereas their sensitivity to the effect of the substituents is lower than in monosubstituted furan derivatives. The constants of spin-spin coupling between the ring protons and the oxime group were determined. An analysis of the 1 H- 1 H spin-spin coupling constants (SSCC) on the basis of their stereospecificity indicates that the E isomers have primarily an s-trans conformation in polar dimethyl sulfoxide, whereas the Z isomers, on the other hand, have an s-cis conformation. The signs of the direct and geminal 13 C- 15 N SSCC were determined for 5-trimethylsilylfurfural oxime

  10. Four-dimensional hilbert curves for R-trees

    DEFF Research Database (Denmark)

    Haverkort, Herman; Walderveen, Freek van

    2011-01-01

    Two-dimensional R-trees are a class of spatial index structures in which objects are arranged to enable fast window queries: report all objects that intersect a given query window. One of the most successful methods of arranging the objects in the index structure is based on sorting the objects...... according to the positions of their centers along a two-dimensional Hilbert space-filling curve. Alternatively, one may use the coordinates of the objects' bounding boxes to represent each object by a four-dimensional point, and sort these points along a four-dimensional Hilbert-type curve. In experiments...

  11. NMR studies of isotopically labeled RNA

    Energy Technology Data Exchange (ETDEWEB)

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

    1994-12-01

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

  12. TG/DTG, FT-ICR Mass Spectrometry, and NMR Spectroscopy Study of Heavy Fuel Oil

    KAUST Repository

    Elbaz, Ayman M.; Abdul Jameel, Abdul Gani; Hourani, Nadim; Emwas, Abdul-Hamid M.; Sarathy, Mani; Roberts, William L.

    2015-01-01

    infusion atmospheric pressure chemical ionization Fourier transform ion cyclotron resonance mass spectrometry (APCI-FTICR MS), high resolution 1H nuclear magnetic resonance (NMR), 13C NMR, and two-dimensional heteronuclear multiple bond correlation (HMBC

  13. Lattice classification of the four-dimensional heterotic strings

    International Nuclear Information System (INIS)

    Balog, J.; Forgacs, P.; Vecsernyes, P.; Horvath, Z.

    1987-06-01

    A lattice slicing procedure is proposed which leads to the classification of all four-dimensional chiral heterotic strings based on Conway and Sloane's 22-dimensional self-dual Euclidean lattices. By reversing this procedure it is possible to construct all these theories. (author)

  14. The scalar curvature problem on the four dimensional half sphere

    CERN Document Server

    Ben-Ayed, M; El-Mehdi, K

    2003-01-01

    In this paper, we consider the problem of prescribing the scalar curvature under minimal boundary conditions on the standard four dimensional half sphere. We provide an Euler-Hopf type criterion for a given function to be a scalar curvature for some metric conformal to the standard one. Our proof involves the study of critical points at infinity of the associated variational problem.

  15. Statistical Entropy of Four-Dimensional Extremal Black Holes

    International Nuclear Information System (INIS)

    Maldacena, J.M.; Strominger, A.

    1996-01-01

    String theory is used to count microstates of four-dimensional extremal black holes in compactifications with N=4 and N=8 supersymmetry. The result agrees for large charges with the Bekenstein-Hawking entropy. copyright 1996 The American Physical Society

  16. Four-dimensional conversion for spiritual leadership development: A ...

    African Journals Online (AJOL)

    The process of a four-dimensional conversion and/or transformation strives in helping the leadership of an organisation, especially such as the church, with practical ways that may lead to the development of an effective leadership by observing the four important aspects of human spirituality as elaborated on in the article.

  17. Variability of four-dimensional computed tomography patient models

    NARCIS (Netherlands)

    Sonke, Jan-Jakob; Lebesque, Joos; van Herk, Marcel

    2008-01-01

    PURPOSE: To quantify the interfractional variability in lung tumor trajectory and mean position during the course of radiation therapy. METHODS AND MATERIALS: Repeat four-dimensional (4D) cone-beam computed tomography (CBCT) scans (median, nine scans/patient) routinely acquired during the course of

  18. Heteronuclear long-range correlation, what’s new and how far can it take us?

    DEFF Research Database (Denmark)

    Sørensen, Ole W.

    : A novel experiment for small-molecule and biomolecular NMR at natural isotopic abundance. Sebastian Meier, Andrew J. Benie, Jens Ø. Duus and Ole W. Sørensen, Journal of Magnetic Resonance, in press, doi:10.1016/j.jmr.2009.06.017 Recent progress in heteronuclear long-range NMR of complex carbohydrates: 3D...... H2BC and clean HMBC. Sebastian Meier, Bent O. Petersen, Jens Ø. Duus, Ole W. Sørensen. Carbohydrate Research, in press, doi:10.1016/j.carres.2009.08.013...

  19. Collisional properties of weakly bound heteronuclear dimers

    NARCIS (Netherlands)

    Marcelis, B.; Kokkelmans, S.J.J.M.F.; Shlyapnikov, G.V.; Petrov, D.S.

    2008-01-01

    We consider collisional properties of weakly bound heteronuclear molecules (dimers) formed in a two-species mixture of atoms with a large mass difference. We focus on dimers containing light fermionic atoms as they manifest collisional stability due to an effective dimer-dimer repulsion originating

  20. Identification of Architectural Functions in A Four-Dimensional Space

    Directory of Open Access Journals (Sweden)

    Firza Utama

    2012-06-01

    Full Text Available This research has explored the possibilities and concept of architectural space in a virtual environment. The virtual environment exists as a different concept, and challenges the constraints of the physical world. One of the possibilities in a virtual environment is that it is able to extend the spatial dimension higher than the physical three-dimension. To take the advantage of this possibility, this research has applied some geometrical four-dimensional (4D methods to define virtual architectural space. The spatial characteristics of 4D space is established by analyzing the four-dimensional structure that can be comprehended by human participant for its spatial quality, and by developing a system to control the fourth axis of movement. Multiple three-dimensional spaces that fluidly change their volume have been defined as one of the possibilities of virtual architecturalspace concept in order to enrich our understanding of virtual spatial experience.

  1. Common time in a four-dimensional symmetry framework

    International Nuclear Information System (INIS)

    Hsu, J.P.; Sherry, T.N.

    1980-01-01

    Following the ideas of Poincare, Reichenbach, and Grunbaum concerning the convention of setting up clock systems, we analyze clock systems and light propagation within the framework of four-dimensional symmetry. It is possible to construct a new four-dimensional symmetry framework incorporating common time: observers in different inertial frames of reference use one and the same clock system, which is located in any one of the frames. Consequently, simultaneity has a meaning independent of position and independent of frame of reference. A further consequence is that the two-way speeds of light alone are isotropic in any frame. By the choice of clock system there will be one frame in which the one-way speed of light is isotropic. This frame can be arbitrarily chosen. The difference between one-way speeds an two-way speeds of light signals is considered in detail

  2. Supergravity duals of supersymmetric four dimensional gauge theories

    Energy Technology Data Exchange (ETDEWEB)

    Bigazzi, F [Abdus Salam International Centre for Theoretical Physics, Trieste (Italy); Cotrone, A L [Centre de Physique Theorique, Ecole Polytechnique, Palaiseau Cedex (France); [INFN, Rome (Italy); Petrini, M [Centre de Physique Theorique, Ecole Polytechnique, Palaiseau (France); Zaffaroni, A [Universita di Milano-Bicocca and INFN, Milan (Italy)

    2002-03-01

    This article contains an overview of some recent attempts of understanding supergravity and string duals of four dimensional gauge theories using the AdS/CFT correspondence. We discuss the general philosophy underlying the various ways to realize Super Yang-Mills theories in terms of systems of branes. We then review some of the existing duals for N=2 and N=1 theories. We also discuss differences and similarities with realistic theories. (author)

  3. Four dimensional sigma model coupled to the metric tensor field

    International Nuclear Information System (INIS)

    Ghika, G.; Visinescu, M.

    1980-02-01

    We discuss the four dimensional nonlinear sigma model with an internal O(n) invariance coupled to the metric tensor field satisfying Einstein equations. We derive a bound on the coupling constant between the sigma field and the metric tensor using the theory of harmonic maps. A special attention is paid to Einstein spaces and some new explicit solutions of the model are constructed. (author)

  4. Application of heteronuclear couplings to conformational analysis of oligonucleotides

    International Nuclear Information System (INIS)

    Zhu, G.; Live, D.; Bax, A.

    1994-01-01

    The value of vicinal coupling constants extracted from NMR spectra in deducing torsion angles for conformational analysis is well recognized. Due to the abundance of protons, their couplings have been mostly widely used. In many instances, couplings between protons and other nuclei may be a valuable complement to proton-proton couplings or, in some instances, may be the only coupling available to characterize the torsion angle about a bond. Recently, heteronuclear couplings have been used to great benefit in studies of isotopically enriched proteins, and this general approach has been extended to peptides at natural abundance. The possibility of using this approach to study oligonucleotides is also attractive but has not as yet been widely exploited. With the development of strategies for labeling such molecules, particularly RNAs, this may become an important component in conformational analysis. For DNA, labeling is less accessible, but sufficient quantities of unlabeled material are readily available for measuring these couplings at natural abundance. We chose several DNA systems to explore the usefulness of heteronuclear couplings in addressing the sugar conformation and the glycosidic torsion angle. Intensities of cross peaks in long-range HMQC experiments can be related to the couplings. Crosspeaks involving H1' and C1' atoms have been emphasized because of the superior shift dispersion at these positions between sugar protons and carbon atoms. Results will be shown for the self-complementary Dickerson duplex dodecamer sequence d(CGCGAATTCGCG) and for d(GGTCGG), which dimerizes to form a G-tetrad structure incorporating both syn and anti base orientations. The couplings provide a clear discrimination between presence of C3'-endo and C2'-endo conformations of the sugars and syn and anti bases arrangements

  5. Application of heteronuclear couplings to conformational analysis of oligonucleotides

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, G. [Univ. of Maryland, College Park, MD (United States); Live, D. [Memorial Sloan-Kettering Cancer Center, New York, NY (United States); Bax, A. [NIDDK National Institutes of Health, Bethesda, MD (United States)

    1994-12-01

    The value of vicinal coupling constants extracted from NMR spectra in deducing torsion angles for conformational analysis is well recognized. Due to the abundance of protons, their couplings have been mostly widely used. In many instances, couplings between protons and other nuclei may be a valuable complement to proton-proton couplings or, in some instances, may be the only coupling available to characterize the torsion angle about a bond. Recently, heteronuclear couplings have been used to great benefit in studies of isotopically enriched proteins, and this general approach has been extended to peptides at natural abundance. The possibility of using this approach to study oligonucleotides is also attractive but has not as yet been widely exploited. With the development of strategies for labeling such molecules, particularly RNAs, this may become an important component in conformational analysis. For DNA, labeling is less accessible, but sufficient quantities of unlabeled material are readily available for measuring these couplings at natural abundance. We chose several DNA systems to explore the usefulness of heteronuclear couplings in addressing the sugar conformation and the glycosidic torsion angle. Intensities of cross peaks in long-range HMQC experiments can be related to the couplings. Crosspeaks involving H1{prime} and C1{prime} atoms have been emphasized because of the superior shift dispersion at these positions between sugar protons and carbon atoms. Results will be shown for the self-complementary Dickerson duplex dodecamer sequence d(CGCGAATTCGCG) and for d(GGTCGG), which dimerizes to form a G-tetrad structure incorporating both syn and anti base orientations. The couplings provide a clear discrimination between presence of C3{prime}-endo and C2{prime}-endo conformations of the sugars and syn and anti bases arrangements.

  6. Spinors and supersymmetry in four-dimensional Euclidean space

    International Nuclear Information System (INIS)

    McKeon, D.G.C.; Sherry, T.N.

    2001-01-01

    Spinors in four-dimensional Euclidean space are treated using the decomposition of the Euclidean space SO(4) symmetry group into SU(2)xSU(2). Both 2- and 4-spinor representations of this SO(4) symmetry group are shown to differ significantly from the corresponding spinor representations of the SO(3, 1) symmetry group in Minkowski space. The simplest self conjugate supersymmetry algebra allowed in four-dimensional Euclidean space is demonstrated to be an N=2 supersymmetry algebra which resembles the N=2 supersymmetry algebra in four-dimensional Minkowski space. The differences between the two supersymmetry algebras gives rise to different representations; in particular an analysis of the Clifford algebra structure shows that the momentum invariant is bounded above by the central charges in 4dE, while in 4dM the central charges bound the momentum invariant from below. Dimensional reduction of the N=1 SUSY algebra in six-dimensional Minkowski space (6dM) to 4dE reproduces our SUSY algebra in 4dE. This dimensional reduction can be used to introduce additional generators into the SUSY algebra in 4dE. Well known interpolating maps are used to relate the N=2 SUSY algebra in 4dE derived in this paper to the N=2 SUSY algebra in 4dM. The nature of the spinors in 4dE allows us to write an axially gauge invariant model which is shown to be both Hermitian and anomaly-free. No equivalent model exists in 4dM. Useful formulae in 4dE are collected together in two appendixes

  7. On 'Common time' in the four-dimensional symmetry framework

    International Nuclear Information System (INIS)

    Gulati, Shobha

    1980-01-01

    Recently Hsu has advanced a 'Four-Dimensional Symmetry Theory' with a 'Common time' for all inertial frames. He believes that such a 'Common time' is physically possible. However, as a consequence of 'Common time', Hsu asserts that the speed of light in some inertial frames is not necessarily invariant and isotropic - a result, quite contrary to Einstein's Principle of the constancy of the velocity of light. In the present paper, taking Hsu's 'Common time' at its face value, the author has demonstrated that his formulation itself leads to physically absurd results. A 'Common time' for all inertial frames is just not possible. (author)

  8. Naked singularities in four-dimensional string backgrounds

    International Nuclear Information System (INIS)

    Mohammedi, N.

    1993-04-01

    It is shown that gauged nonlinear sigma models can be always deformed by terms proportional to the field strength of the gauge fields (nonminimal gauging). These deformations can be interpreted as perturbations, by marginal operators, of conformal coset models. When applied to the SL(2, R)xSU(2)/U(1)xU(1)) WZWN model, a large class of four-dimensional curved spacetime backgrounds are obtained. In particular, a naked singularity may form at a time when the volume of the universe is different from zero. (orig.)

  9. Quantum walk with a four-dimensional coin

    International Nuclear Information System (INIS)

    Hamilton, Craig S; Gabris, Aurel; Jex, Igor; Barnett, Stephen M

    2011-01-01

    We examine the physical implementation of a discrete time quantum walk with a four-dimensional coin. Our quantum walker is a photon moving repeatedly through a time delay loop, with time being our position space. The quantum coin is implemented using the internal states of the photon: the polarization and two of the orbital angular momentum states. We demonstrate how to implement this physically and what components would be needed. We then illustrate some of the results that could be obtained by performing the experiment.

  10. Four-dimensional optical manipulation of colloidal particles

    DEFF Research Database (Denmark)

    Rodrigo, P.J.; Daria, V.R.; Glückstad, J.

    2005-01-01

    We transform a TEM00 laser mode into multiple counterpropagating optical traps to achieve four-dimensional simultaneous manipulation of multiple particles. Efficient synthesis and dynamic control of the counterpropagating-beam traps is carried out via the generalized phase contrast method......, and a spatial polarization-encoding scheme. Our experiments genuinely demonstrate real-time, interactive particle-position control for forming arbitrary volumetric constellations and complex three-dimensional trajectories of multiple particles. This opens up doors for cross-disciplinary cutting-edge research...

  11. Four-dimensional maps of the human somatosensory system.

    Science.gov (United States)

    Avanzini, Pietro; Abdollahi, Rouhollah O; Sartori, Ivana; Caruana, Fausto; Pelliccia, Veronica; Casaceli, Giuseppe; Mai, Roberto; Lo Russo, Giorgio; Rizzolatti, Giacomo; Orban, Guy A

    2016-03-29

    A fine-grained description of the spatiotemporal dynamics of human brain activity is a major goal of neuroscientific research. Limitations in spatial and temporal resolution of available noninvasive recording and imaging techniques have hindered so far the acquisition of precise, comprehensive four-dimensional maps of human neural activity. The present study combines anatomical and functional data from intracerebral recordings of nearly 100 patients, to generate highly resolved four-dimensional maps of human cortical processing of nonpainful somatosensory stimuli. These maps indicate that the human somatosensory system devoted to the hand encompasses a widespread network covering more than 10% of the cortical surface of both hemispheres. This network includes phasic components, centered on primary somatosensory cortex and neighboring motor, premotor, and inferior parietal regions, and tonic components, centered on opercular and insular areas, and involving human parietal rostroventral area and ventral medial-superior-temporal area. The technique described opens new avenues for investigating the neural basis of all levels of cortical processing in humans.

  12. Four-dimensional gravity as an almost-Poisson system

    Science.gov (United States)

    Ita, Eyo Eyo

    2015-04-01

    In this paper, we examine the phase space structure of a noncanonical formulation of four-dimensional gravity referred to as the Instanton representation of Plebanski gravity (IRPG). The typical Hamiltonian (symplectic) approach leads to an obstruction to the definition of a symplectic structure on the full phase space of the IRPG. We circumvent this obstruction, using the Lagrange equations of motion, to find the appropriate generalization of the Poisson bracket. It is shown that the IRPG does not support a Poisson bracket except on the vector constraint surface. Yet there exists a fundamental bilinear operation on its phase space which produces the correct equations of motion and induces the correct transformation properties of the basic fields. This bilinear operation is known as the almost-Poisson bracket, which fails to satisfy the Jacobi identity and in this case also the condition of antisymmetry. We place these results into the overall context of nonsymplectic systems.

  13. Twistors and four-dimensional conformal field theory

    International Nuclear Information System (INIS)

    Singer, M.A.

    1990-01-01

    This is a report (with technical details omitted) on work concerned with generalizations to four dimensions of two-dimensional Conformed Field Theory. Accounts of this and related material are contained elsewhere. The Hilbert space of the four-dimensional theory has a natural interpretation in terms of massless spinor fields on real Minkowski space. From the twistor point of view this follows from the boundary CR-manifold P being precisely the space of light rays in real compactified Minkowski space. All the amplitudes can therefore be regarded as defined on Hilbert spaces built from Lorentzian spinor fields. Thus the twistor picture provides a kind of halfway house between the Lorentzian and Euclidean field theories. (author)

  14. Four-dimensional Printing of Liquid Crystal Elastomers.

    Science.gov (United States)

    Ambulo, Cedric P; Burroughs, Julia J; Boothby, Jennifer M; Kim, Hyun; Shankar, M Ravi; Ware, Taylor H

    2017-10-25

    Three-dimensional structures capable of reversible changes in shape, i.e., four-dimensional-printed structures, may enable new generations of soft robotics, implantable medical devices, and consumer products. Here, thermally responsive liquid crystal elastomers (LCEs) are direct-write printed into 3D structures with a controlled molecular order. Molecular order is locally programmed by controlling the print path used to build the 3D object, and this order controls the stimulus response. Each aligned LCE filament undergoes 40% reversible contraction along the print direction on heating. By printing objects with controlled geometry and stimulus response, magnified shape transformations, for example, volumetric contractions or rapid, repetitive snap-through transitions, are realized.

  15. Raman scattering in air: four-dimensional analysis

    International Nuclear Information System (INIS)

    Lin, Y.; Kessler, T.J.; Lawrence, G.N.

    1994-01-01

    Inertial confinement fusion requires propagation of high-intensity, pulse-shaped IR and UV laser beams through long air paths. Such beams are subject to energy losses and decreased beam quality as a result by stimulated rotational Raman scattering (SRRS). In this paper we describe how quantum fluctuations, stimulated Raman amplification, diffraction propagation, and optical aberrations interact during the propagation of short, high-power laser pulses using a four-dimensional (4-D) model of the optical beams and the medium. The 4-D model has been incorporated into a general optical-propagation computer program that allows the entire optical system to be modeled and that is implemented on high-end personal computers, workstations, and supercomputers. The numerical model is used to illustrate important phenomena in the evolution of the optical beams. In addition, the OMEGA Upgrade laser system is used as a design case to illustrate the various considerations for inertial confinement fusion laser design

  16. Four-Dimensional Data Assimilation Using the Adjoint Method

    Science.gov (United States)

    Bao, Jian-Wen

    The calculus of variations is used to confirm that variational four-dimensional data assimilation (FDDA) using the adjoint method can be implemented when the numerical model equations have a finite number of first-order discontinuous points. These points represent the on/off switches associated with physical processes, for which the Jacobian matrix of the model equation does not exist. Numerical evidence suggests that, in some situations when the adjoint method is used for FDDA, the temperature field retrieved using horizontal wind data is numerically not unique. A physical interpretation of this type of non-uniqueness of the retrieval is proposed in terms of energetics. The adjoint equations of a numerical model can also be used for model-parameter estimation. A general computational procedure is developed to determine the size and distribution of any internal model parameter. The procedure is then applied to a one-dimensional shallow -fluid model in the context of analysis-nudging FDDA: the weighting coefficients used by the Newtonian nudging technique are determined. The sensitivity of these nudging coefficients to the optimal objectives and constraints is investigated. Experiments of FDDA using the adjoint method are conducted using the dry version of the hydrostatic Penn State/NCAR mesoscale model (MM4) and its adjoint. The minimization procedure converges and the initialization experiment is successful. Temperature-retrieval experiments involving an assimilation of the horizontal wind are also carried out using the adjoint of MM4.

  17. Semiautomated four-dimensional computed tomography segmentation using deformable models

    International Nuclear Information System (INIS)

    Ragan, Dustin; Starkschall, George; McNutt, Todd; Kaus, Michael; Guerrero, Thomas; Stevens, Craig W.

    2005-01-01

    The purpose of this work is to demonstrate a proof of feasibility of the application of a commercial prototype deformable model algorithm to the problem of delineation of anatomic structures on four-dimensional (4D) computed tomography (CT) image data sets. We acquired a 4D CT image data set of a patient's thorax that consisted of three-dimensional (3D) image data sets from eight phases in the respiratory cycle. The contours of the right and left lungs, cord, heart, and esophagus were manually delineated on the end inspiration data set. An interactive deformable model algorithm, originally intended for deforming an atlas-based model surface to a 3D CT image data set, was applied in an automated fashion. Triangulations based on the contours generated on each phase were deformed to the CT data set on the succeeding phase to generate the contours on that phase. Deformation was propagated through the eight phases, and the contours obtained on the end inspiration data set were compared with the original manually delineated contours. Structures defined by high-density gradients, such as lungs, cord, and heart, were accurately reproduced, except in regions where other gradient boundaries may have confused the algorithm, such as near bronchi. The algorithm failed to accurately contour the esophagus, a soft-tissue structure completely surrounded by tissue of similar density, without manual interaction. This technique has the potential to facilitate contour delineation in 4D CT image data sets; and future evolution of the software is expected to improve the process

  18. Model-based image reconstruction for four-dimensional PET

    International Nuclear Information System (INIS)

    Li Tianfang; Thorndyke, Brian; Schreibmann, Eduard; Yang Yong; Xing Lei

    2006-01-01

    Positron emission tonography (PET) is useful in diagnosis and radiation treatment planning for a variety of cancers. For patients with cancers in thoracic or upper abdominal region, the respiratory motion produces large distortions in the tumor shape and size, affecting the accuracy in both diagnosis and treatment. Four-dimensional (4D) (gated) PET aims to reduce the motion artifacts and to provide accurate measurement of the tumor volume and the tracer concentration. A major issue in 4D PET is the lack of statistics. Since the collected photons are divided into several frames in the 4D PET scan, the quality of each reconstructed frame degrades as the number of frames increases. The increased noise in each frame heavily degrades the quantitative accuracy of the PET imaging. In this work, we propose a method to enhance the performance of 4D PET by developing a new technique of 4D PET reconstruction with incorporation of an organ motion model derived from 4D-CT images. The method is based on the well-known maximum-likelihood expectation-maximization (ML-EM) algorithm. During the processes of forward- and backward-projection in the ML-EM iterations, all projection data acquired at different phases are combined together to update the emission map with the aid of deformable model, the statistics is therefore greatly improved. The proposed algorithm was first evaluated with computer simulations using a mathematical dynamic phantom. Experiment with a moving physical phantom was then carried out to demonstrate the accuracy of the proposed method and the increase of signal-to-noise ratio over three-dimensional PET. Finally, the 4D PET reconstruction was applied to a patient case

  19. Performance studies of four-dimensional cone beam computed tomography

    International Nuclear Information System (INIS)

    Qi Zhihua; Chen Guanghong

    2011-01-01

    Four-dimensional cone beam computed tomography (4DCBCT) has been proposed to characterize the breathing motion of tumors before radiotherapy treatment. However, when the acquired cone beam projection data are retrospectively gated into several respiratory phases, the available data to reconstruct each phase is under-sampled and thus causes streaking artifacts in the reconstructed images. To solve the under-sampling problem and improve image quality in 4DCBCT, various methods have been developed. This paper presents performance studies of three different 4DCBCT methods based on different reconstruction algorithms. The aims of this paper are to study (1) the relationship between the accuracy of the extracted motion trajectories and the data acquisition time of a 4DCBCT scan and (2) the relationship between the accuracy of the extracted motion trajectories and the number of phase bins used to sort projection data. These aims will be applied to three different 4DCBCT methods: conventional filtered backprojection reconstruction (FBP), FBP with McKinnon-Bates correction (MB) and prior image constrained compressed sensing (PICCS) reconstruction. A hybrid phantom consisting of realistic chest anatomy and a moving elliptical object with known 3D motion trajectories was constructed by superimposing the analytical projection data of the moving object to the simulated projection data from a chest CT volume dataset. CBCT scans with gantry rotation times from 1 to 4 min were simulated, and the generated projection data were sorted into 5, 10 and 20 phase bins before different methods were used to reconstruct 4D images. The motion trajectories of the moving object were extracted using a fast free-form deformable registration algorithm. The root mean square errors (RMSE) of the extracted motion trajectories were evaluated for all simulated cases to quantitatively study the performance. The results demonstrate (1) longer acquisition times result in more accurate motion delineation

  20. Heteronuclear relaxation in time-dependent spin systems: 15N-T1ρ dispersion during adiabatic fast passage

    International Nuclear Information System (INIS)

    Konrat, Robert; Tollinger, Martin

    1999-01-01

    A novel NMR experiment comprising adiabatic fast passage techniques for the measurement of heteronuclear self-relaxation rates in fully 15N-enriched proteins is described. Heteronuclear self-relaxation is monitored by performing adiabatic fast passage (AFP) experiments at variable adiabaticity (e.g., variation of RF spin-lock field intensity). The experiment encompasses gradient- selection and sensitivity-enhancement. It is shown that transverse relaxation rates derived with this method are in good agreement with the ones measured by the classical Carr-Purcell-Meiboom-Gill (CPMG) sequences. An application of this method to the study of the carboxyl-terminal LIM domain of quail cysteine and glycine-rich protein qCRP2(LIM2) is presented

  1. Four-dimensional computed tomography angiographic evaluation of cranial dural arteriovenous fistula before and after embolization.

    Science.gov (United States)

    Tian, Bing; Xu, Bing; Lu, Jianping; Liu, Qi; Wang, Li; Wang, Minjie

    2015-06-01

    This study aimed to evaluate the usefulness of four-dimensional CTA before and after embolization treatment with ONYX-18 in eleven patients with cranial dural arteriovenous fistulas, and to compare the results with those of the reference standard DSA. Eleven patients with cranial dural arteriovenous fistulas detected on DSA underwent transarterial embolization with ONYX-18. Four-dimensional CTA was performed an average of 2 days before and 4 days after DSA. Four-dimensional CTA and DSA images were reviewed by two neuroradiologists for identification of feeding arteries and drainage veins and for determining treatment effects. Interobserver and intermodality agreement between four-dimensional CTA and DSA were assessed. Forty-two feeding arteries were identified for 14 fistulas in the 11 patients. Of these, 36 (85.71%) were detected on four-dimensional CTA. After transarterial embolization, one patient got partly embolized, and the fistulas in the remaining 10 patients were completely occluded. The interobserver agreement for four-dimensional CTA and intermodality agreement between four-dimensional CTA and DSA were excellent (κ=1) for shunt location, identification of drainage veins, and fistula occlusion after treatment. Four-dimensional CTA images are highly accurate when compared with DSA images both before and after transarterial embolization treatment. Four-dimensional CTA can be used for diagnosis as well as follow-up of cranial dural arteriovenous fistulas in clinical settings. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  2. A covariant form of the Maxwell's equations in four-dimensional spaces with an arbitrary signature

    International Nuclear Information System (INIS)

    Lukac, I.

    1991-01-01

    The concept of duality in the four-dimensional spaces with the arbitrary constant metric is strictly mathematically formulated. A covariant model for covariant and contravariant bivectors in this space based on three four-dimensional vectors is proposed. 14 refs

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

    International Nuclear Information System (INIS)

    Wright, P.E.

    1994-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1994-12-01

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

  5. Four-dimensional computed tomography angiographic evaluation of cranial dural arteriovenous fistula before and after embolization

    International Nuclear Information System (INIS)

    Tian, Bing; Xu, Bing; Lu, Jianping; Liu, Qi; Wang, Li; Wang, Minjie

    2015-01-01

    Highlights: • 4D CTA showed excellent agreement with DSA with regard to identification of feeding arteries and drainage veins. • The most important finding was 4D CTA in determining the impact of DAVF treatment with transarterial embolization. • 4D CTA provides images similar to those obtained with DSA both before and after treatment. - Abstract: Purpose: This study aimed to evaluate the usefulness of four-dimensional CTA before and after embolization treatment with ONYX-18 in eleven patients with cranial dural arteriovenous fistulas, and to compare the results with those of the reference standard DSA. Patients and Methods: Eleven patients with cranial dural arteriovenous fistulas detected on DSA underwent transarterial embolization with ONYX-18. Four-dimensional CTA was performed an average of 2 days before and 4 days after DSA. Four-dimensional CTA and DSA images were reviewed by two neuroradiologists for identification of feeding arteries and drainage veins and for determining treatment effects. Interobserver and intermodality agreement between four-dimensional CTA and DSA were assessed. Results: Forty-two feeding arteries were identified for 14 fistulas in the 11 patients. Of these, 36 (85.71%) were detected on four-dimensional CTA. After transarterial embolization, one patient got partly embolized, and the fistulas in the remaining 10 patients were completely occluded. The interobserver agreement for four-dimensional CTA and intermodality agreement between four-dimensional CTA and DSA were excellent (κ = 1) for shunt location, identification of drainage veins, and fistula occlusion after treatment. Conclusion: Four-dimensional CTA images are highly accurate when compared with DSA images both before and after transarterial embolization treatment. Four-dimensional CTA can be used for diagnosis as well as follow-up of cranial dural arteriovenous fistulas in clinical settings

  6. Comment on non-renormalization theorem in the four dimensional superstrings

    International Nuclear Information System (INIS)

    Soda, Jiro; Nakazawa, Naohito; Sakai, Kenji; Ojima, Shuichi.

    1987-10-01

    We discuss non-renormalization theorem in the context of the four dimensional superstrings. We explicitly demonstrate that the graviton 3-point one-loop amplitude does not vanish in contrast to the ten dimensional superstring theories. (author)

  7. Four-Dimensional Ultrafast Electron Microscopy: Insights into an Emerging Technique

    KAUST Repository

    Adhikari, Aniruddha; Eliason, Jeffrey K.; Sun, Jingya; Bose, Riya; Flannigan, David J.; Mohammed, Omar F.

    2016-01-01

    Four-dimensional ultrafast electron microscopy (4D-UEM) is a novel analytical technique that aims to fulfill the long-held dream of researchers to investigate materials at extremely short spatial and temporal resolutions by integrating the excellent

  8. Ultra high speed optical transmission using subcarrier-multiplexed four-dimensional LDPC-coded modulation.

    Science.gov (United States)

    Batshon, Hussam G; Djordjevic, Ivan; Schmidt, Ted

    2010-09-13

    We propose a subcarrier-multiplexed four-dimensional LDPC bit-interleaved coded modulation scheme that is capable of achieving beyond 480 Gb/s single-channel transmission rate over optical channels. Subcarrier-multiplexed four-dimensional LDPC coded modulation scheme outperforms the corresponding dual polarization schemes by up to 4.6 dB in OSNR at BER 10(-8).

  9. Four-dimensional Hall mechanics as a particle on CP3

    International Nuclear Information System (INIS)

    Bellucci, Stefano; Casteill, Pierre-Yves; Nersessian, Armen

    2003-01-01

    In order to establish an explicit connection between four-dimensional Hall effect on S 4 and six-dimensional Hall effect on CP 3 , we perform the Hamiltonian reduction of a particle moving on CP 3 in a constant magnetic field to the four-dimensional Hall mechanics (i.e., a-bar particle on S 4 in a SU(2) instanton field). This reduction corresponds to fixing the isospin of the latter system

  10. Hawking radiation from four-dimensional Schwarzschild black holes in M theory

    International Nuclear Information System (INIS)

    Das, S.R.; Mathur, S.D.; Ramadevi, P.

    1999-01-01

    Recently a method has been developed for relating four dimensional Schwarzschild black holes in M theory to near-extremal black holes in string theory with four charges, using suitably defined open-quotes boostsclose quotes and T dualities. We show that this method can be extended to obtain the emission rate of low energy massless scalars for the four dimensional Schwarzschild hole from the microscopic picture of radiation from the near extremal hole. copyright 1999 The American Physical Society

  11. Renormalization of period doubling in symmetric four-dimensional volume-preserving maps

    International Nuclear Information System (INIS)

    Mao, J.; Greene, J.M.

    1987-01-01

    We have determined three maps (truncated at quadratic terms) that are fixed under the renormalization operator of pitchfork period doubling in symmetric four-dimensional volume-preserving maps. Each of these contains the previously known two-dimensional area-preserving map that is fixed under the period-doubling operator. One of these three fixed maps consists of two uncoupled two-dimensional (nonlinear) area-preserving fixed maps. The other two contain also the two-dimensional area-preserving fixed map coupled (in general) with a linear two-dimensional map. The renormalization calculation recovers all numerical results for the pitchfork period doubling in the symmetric four-dimensional volume-preserving maps, reported by Mao and Helleman [Phys. Rev. A 35, 1847 (1987)]. For a large class of nonsymmetric four-dimensional volume-preserving maps, we found that the fixed maps are the same as those for the symmetric maps

  12. A validation study of the Four-Dimensional Symptom Questionnaire (4DSQ) in insurance medicine

    NARCIS (Netherlands)

    Langerak, W.; Langeland, W.; van Balkom, A.J.L.M.; Draisma, S.; Terluin, B.; Draijer, P.J.

    2012-01-01

    Objective: This study aimed to evaluate the criterion validity and the diagnostic accuracy of the Four-Dimensional Symptom Questionnaire (4DSQ) regarding the identification of depressive and anxiety disorders in an insurance medicine setting. Participants: Our sample consisted of 230 individuals who

  13. Bosonisation of four dimensional real fermionic string models and asymmetric orbifolds

    International Nuclear Information System (INIS)

    Bailin, D.; Dunbar, D.C.; Love, A.

    1990-01-01

    Models of four dimensional strings based on internal world-sheet fermions are bosonised and the partition functions are compared with the partition functions of asymmetric Z 2 M orbifold models. Selection rules and couplings are also compared between the two formations. (orig.)

  14. Energy and angular-momentum non-conservation in four-dimensional gauge theories

    International Nuclear Information System (INIS)

    Manohar, A.

    1985-01-01

    We study energy and angular-momentum non-conservation on four-dimensional chiral gauge theories using Landau levels. These effects are physical manifestations of the usual gauge anomaly, and enable us to understand in a semi-classical approximation why anomaly cancellation is required for a consistent field theory. (orig.)

  15. Quantum theory of string in the four-dimensional space-time

    International Nuclear Information System (INIS)

    Pron'ko, G.P.

    1986-01-01

    The Lorentz invariant quantum theory of string is constructed in four-dimensional space-time. Unlike the traditional approach whose result was breaking of Lorentz invariance, our method is based on the usage of other variables for description of string configurations. The method of an auxiliary spectral problem for periodic potentials is the main tool in construction of these new variables

  16. Four-dimensional computed tomographic analysis of esophageal mobility during normal respiration

    NARCIS (Netherlands)

    Dieleman, Edith M. T.; Senan, Suresh; Vincent, Andrew; Lagerwaard, Frank J.; Slotman, Ben J.; van Sörnsen de Koste, John R.

    2007-01-01

    BACKGROUND: Chemo-radiotherapy for thoracic tumors can result in high-grade radiation esophagitis. Treatment planning to reduce esophageal irradiation requires organ motion to be accounted for. In this study, esophageal mobility was assessed using four-dimensional computed tomography (4DCT). METHODS

  17. Registration-based Reconstruction of Four-dimensional Cone Beam Computed Tomography

    DEFF Research Database (Denmark)

    Christoffersen, Christian; Hansen, David Christoffer; Poulsen, Per Rugaard

    2013-01-01

    We present a new method for reconstruction of four-dimensional (4D) cone beam computed tomography from an undersampled set of X-ray projections. The novelty of the proposed method lies in utilizing optical flow based registration to facilitate that each temporal phase is reconstructed from the full...

  18. Spontaneous transition to a stochastic state in a four-dimensional Yang-Mills quantum theory

    International Nuclear Information System (INIS)

    Semikhatov, A.M.

    1983-01-01

    The quantum expectation values in a four-dimensional Yang-Mills theory are represented in each topological sector as expectation values over the diffusion which develops in the ''fourth'' Euclidean time. The Langevin equations of this diffusion are stochastic duality equations in the A 4 = 0 gauge

  19. Adding Four- Dimensional Data Assimilation (a.k.a. grid nudging) to MPAS

    Science.gov (United States)

    Adding four-dimensional data assimilation (a.k.a. grid nudging) to MPAS.The U.S. Environmental Protection Agency is investigating the use of MPAS as the meteorological driver for its next-generation air quality model. To function as such, MPAS needs to operate in a diagnostic mod...

  20. Nonrenormalizable quantum field models in four-dimensional space-time

    International Nuclear Information System (INIS)

    Raczka, R.

    1978-01-01

    The construction of no-cutoff Euclidean Green's functions for nonrenormalizable interactions L/sub I/(phi) = lambda∫ddelta (epsilon): expepsilonphi: in four-dimensional space-time is carried out. It is shown that all axioms for the generating functional of the Euclidean Green's function are satisfied except perhaps SO(4) invariance

  1. Four-dimensional optical coherence tomography imaging of total liquid ventilated rats

    Science.gov (United States)

    Kirsten, Lars; Schnabel, Christian; Gaertner, Maria; Koch, Edmund

    2013-06-01

    Optical coherence tomography (OCT) can be utilized for the spatially and temporally resolved visualization of alveolar tissue and its dynamics in rodent models, which allows the investigation of lung dynamics on the microscopic scale of single alveoli. The findings could provide experimental input data for numerical simulations of lung tissue mechanics and could support the development of protective ventilation strategies. Real four-dimensional OCT imaging permits the acquisition of several OCT stacks within one single ventilation cycle. Thus, the entire four-dimensional information is directly obtained. Compared to conventional virtual four-dimensional OCT imaging, where the image acquisition is extended over many ventilation cycles and is triggered on pressure levels, real four-dimensional OCT is less vulnerable against motion artifacts and non-reproducible movement of the lung tissue over subsequent ventilation cycles, which widely reduces image artifacts. However, OCT imaging of alveolar tissue is affected by refraction and total internal reflection at air-tissue interfaces. Thus, only the first alveolar layer beneath the pleura is visible. To circumvent this effect, total liquid ventilation can be carried out to match the refractive indices of lung tissue and the breathing medium, which improves the visibility of the alveolar structure, the image quality and the penetration depth and provides the real structure of the alveolar tissue. In this study, a combination of four-dimensional OCT imaging with total liquid ventilation allowed the visualization of the alveolar structure in rat lung tissue benefiting from the improved depth range beneath the pleura and from the high spatial and temporal resolution.

  2. Carbon-13 NMR spectroscopy of biological systems

    CERN Document Server

    Beckmann, Nicolau

    1995-01-01

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

  3. Two dimensional solid state NMR

    International Nuclear Information System (INIS)

    Kentgens, A.P.M.

    1987-01-01

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

  4. The four-dimensional mouse whole-body phantoms and its application in medical imaging research

    International Nuclear Information System (INIS)

    Li Chongguo; Wu Dake

    2012-01-01

    Medical imaging simulation is a powerful tool for characterizing,evaluating,and optimizing medical imaging devices and techniques. A vital aspect of simulation is to have a realistic phantom or model of the subject's anatomy. Four-dimensional mouse whole-body phantoms provide realistic models of the mouse anatomy and physiology for imaging studies. When combined with accurate models for the imaging process,are capable of providing a wealth of realistic imaging data from subjects with various anatomies and motions (cardiac and respiratory) in health and disease. With this ability, the four-dimensional mouse whole-body phantoms have enormous potential to study the effects of anatomical, physiological and physical factors on medical and small animal imaging and to research new instrumentation, image acquisition strategies, image processing, reconstruction methods, image visualization and interpretation techniques. (authors)

  5. String propagation in an exact four-dimensional black hole background

    International Nuclear Information System (INIS)

    Mahapatra, S.

    1997-01-01

    We study string propagation in an exact, stringy, four-dimensional dyonic black hole background. The exact solutions in terms of elliptic functions describing string configurations in the J=0 limit are obtained by solving the string equations of motion and constraints. By using the covariant formalism, we also investigate the propagation of physical perturbations along the string in the given curved background. copyright 1997 The American Physical Society

  6. Statistical Entropy of Nonextremal Four-Dimensional Black Holes and U-Duality

    International Nuclear Information System (INIS)

    Horowitz, G.T.; Lowe, D.A.; Maldacena, J.M.

    1996-01-01

    We identify the states in string theory which are responsible for the entropy of near-extremal rotating four-dimensional black holes in N=8 supergravity. For black holes far from extremality (with no rotation), the Bekenstein-Hawking entropy is exactly matched by a mysterious duality invariant extension of the formulas derived for near-extremal black holes states. copyright 1996 The American Physical Society

  7. Four-dimensional Microscope-Integrated Optical Coherence Tomography to Visualize Suture Depth in Strabismus Surgery.

    Science.gov (United States)

    Pasricha, Neel D; Bhullar, Paramjit K; Shieh, Christine; Carrasco-Zevallos, Oscar M; Keller, Brenton; Izatt, Joseph A; Toth, Cynthia A; Freedman, Sharon F; Kuo, Anthony N

    2017-02-14

    The authors report the use of swept-source microscope-integrated optical coherence tomography (SS-MIOCT), capable of live four-dimensional (three-dimensional across time) intraoperative imaging, to directly visualize suture depth during lateral rectus resection. Key surgical steps visualized in this report included needle depth during partial and full-thickness muscle passes along with scleral passes. [J Pediatr Ophthalmol Strabismus. 2017;54:e1-e5.]. Copyright 2017, SLACK Incorporated.

  8. Haunted Kaluza universe with four-dimensional Lorentzian flat, Kerr, and Taub-NUT slices

    International Nuclear Information System (INIS)

    Ivanov, Rossen I.; Prodanov, Emil M.

    2005-01-01

    The duality between the original Kaluza's theory and Klein's subsequent modification is duality between slicing and threading decomposition of the five-dimensional spacetime. The field equations of the original Kaluza's theory lead to the interpretation of the four-dimensional Lorentzian Kerr and Taub-NUT solutions as resulting from static electric and magnetic charges and dipoles in the presence of ghost matter and constant dilaton, which models Newton's constant

  9. Feasibility of four-dimensional preoperative simulation for elbow debridement arthroplasty.

    Science.gov (United States)

    Yamamoto, Michiro; Murakami, Yukimi; Iwatsuki, Katsuyuki; Kurimoto, Shigeru; Hirata, Hitoshi

    2016-04-02

    Recent advances in imaging modalities have enabled three-dimensional preoperative simulation. A four-dimensional preoperative simulation system would be useful for debridement arthroplasty of primary degenerative elbow osteoarthritis because it would be able to detect the impingement lesions. We developed a four-dimensional simulation system by adding the anatomical axis to the three-dimensional computed tomography scan data of the affected arm in one position. Eleven patients with primary degenerative elbow osteoarthritis were included. A "two rings" method was used to calculate the flexion-extension axis of the elbow by converting the surface of the trochlea and capitellum into two rings. A four-dimensional simulation movie was created and showed the optimal range of motion and the impingement area requiring excision. To evaluate the reliability of the flexion-extension axis, interobserver and intraobserver reliabilities regarding the assessment of bony overlap volumes were calculated twice for each patient by two authors. Patients were treated by open or arthroscopic debridement arthroplasties. Pre- and postoperative examinations included elbow range of motion measurement, and completion of the patient-rated questionnaire Hand20, Japanese Orthopaedic Association-Japan Elbow Society Elbow Function Score, and the Mayo Elbow Performance Score. Measurement of the bony overlap volume showed an intraobserver intraclass correlation coefficient of 0.93 and 0.90, and an interobserver intraclass correlation coefficient of 0.94. The mean elbow flexion-extension arc significantly improved from 101° to 125°. The mean Hand20 score significantly improved from 52 to 22. The mean Japanese Orthopaedic Association-Japan Elbow Society Elbow Function Score significantly improved from 67 to 88. The mean Mayo Elbow Performance Score significantly improved from 71 to 91 at the final follow-up evaluation. We showed that four-dimensional, preoperative simulation can be generated by

  10. Nonperturbative construction of nonrenormalizable models of quantum field theory in four-dimensional space-time

    International Nuclear Information System (INIS)

    Raczka, R.

    1979-01-01

    Construction of non-cutoff Euclidean Green's functions for nonrenormalizable interactions Lsub(I)(phi)=lambda∫dσ(epsilon):expepsilonphi: in four-dimensional space-time is presented. It is shown that all axioms for the generating functional of E.G.F. are satisfied except perhaps the SO(4) invariance. It is shown that the singularities of E.G.F. for coinciding points are not worse than those of the free theory. (author)

  11. Higher-order gravity in higher dimensions: geometrical origins of four-dimensional cosmology?

    Energy Technology Data Exchange (ETDEWEB)

    Troisi, Antonio [Universita degli Studi di Salerno, Dipartimento di Fisica ' ' E.R. Caianiello' ' , Salerno (Italy)

    2017-03-15

    Determining the cosmological field equations is still very much debated and led to a wide discussion around different theoretical proposals. A suitable conceptual scheme could be represented by gravity models that naturally generalize Einstein theory like higher-order gravity theories and higher-dimensional ones. Both of these two different approaches allow one to define, at the effective level, Einstein field equations equipped with source-like energy-momentum tensors of geometrical origin. In this paper, the possibility is discussed to develop a five-dimensional fourth-order gravity model whose lower-dimensional reduction could provide an interpretation of cosmological four-dimensional matter-energy components. We describe the basic concepts of the model, the complete field equations formalism and the 5-D to 4-D reduction procedure. Five-dimensional f(R) field equations turn out to be equivalent, on the four-dimensional hypersurfaces orthogonal to the extra coordinate, to an Einstein-like cosmological model with three matter-energy tensors related with higher derivative and higher-dimensional counter-terms. By considering the gravity model with f(R) = f{sub 0}R{sup n} the possibility is investigated to obtain five-dimensional power law solutions. The effective four-dimensional picture and the behaviour of the geometrically induced sources are finally outlined in correspondence to simple cases of such higher-dimensional solutions. (orig.)

  12. Quantum theory of NMR adiabatic pulses and their applications

    International Nuclear Information System (INIS)

    Ke, Y.

    1993-01-01

    Recently explosive developments of in vivo NMR spectroscopy (NMRS) and imaging (NMRI) in biological and medical sciences have resulted in the establishment of NMR as one of the most advanced major technique in life sciences. These developments have created huge demands for a variety of NMR adiabatic pulses with play a very important role in NMR experiments in vivo. In order to develop new NMR adiabatic pulses, a rigorous systematical quantum theory for this kind of pulses is greatly needed. Providing such a theory is one of the important goals of this dissertation. Quantum density matrix theory and product operator method have been used throughout this dissertation. Another goal, which is the major goal of this thesis research, is to use the quantum theory as a guide to develop new NMR adiabatic pulses and their applications. To fill this goal, a technique to construct a new type of adiabatic pulses, narrow band selective adiabatic pulses, has been invented, which is described through the example of constructing an adiabatic DANTE inversion pulse. This new adiabatic pulse is the first narrow band selective adiabatic pulses: Adiabatic homonuclear and heteronuclear spectral editing sequences. Unique to the first pulse sequence is a B 1 -field filter which is built by using two non-refocusing adiabatic full passage pulses to refocus the wanted signal and dephase unwanted signals. This extra filter greatly enhance the editing efficiency. Unlike commonly used heteronuclear spectral editing sequences which depend on the polarization transfer or spectral subtraction by phase cycling techniques, the second pulse sequences accomplishes the editing of heteronuclear J-coupled signals based on the fact that this sequence is transparent to the uncoupled spins and is equivalent a 90 degrees excitation pulse to the heteronuclear J-coupled spins. Experimental results have confirmed the ability of spectral editing with these two new sequences

  13. Heteronuclear Adiabatic Relaxation Dispersion (HARD) for quantitative analysis of conformational dynamics in proteins.

    Science.gov (United States)

    Traaseth, Nathaniel J; Chao, Fa-An; Masterson, Larry R; Mangia, Silvia; Garwood, Michael; Michaeli, Shalom; Seelig, Burckhard; Veglia, Gianluigi

    2012-06-01

    NMR relaxation methods probe biomolecular motions over a wide range of timescales. In particular, the rotating frame spin-lock R(1ρ) and Carr-Purcell-Meiboom-Gill (CPMG) R(2) experiments are commonly used to characterize μs to ms dynamics, which play a critical role in enzyme folding and catalysis. In an effort to complement these approaches, we introduced the Heteronuclear Adiabatic Relaxation Dispersion (HARD) method, where dispersion in rotating frame relaxation rate constants (longitudinal R(1ρ) and transverse R(2ρ)) is created by modulating the shape and duration of adiabatic full passage (AFP) pulses. Previously, we showed the ability of the HARD method to detect chemical exchange dynamics in the fast exchange regime (k(ex)∼10(4)-10(5) s(-1)). In this article, we show the sensitivity of the HARD method to slower exchange processes by measuring R(1ρ) and R(2ρ) relaxation rates for two soluble proteins (ubiquitin and 10C RNA ligase). One advantage of the HARD method is its nominal dependence on the applied radio frequency field, which can be leveraged to modulate the dispersion in the relaxation rate constants. In addition, we also include product operator simulations to define the dynamic range of adiabatic R(1ρ) and R(2ρ) that is valid under all exchange regimes. We conclude from both experimental observations and simulations that this method is complementary to CPMG-based and rotating frame spin-lock R(1ρ) experiments to probe conformational exchange dynamics for biomolecules. Finally, this approach is germane to several NMR-active nuclei, where relaxation rates are frequency-offset independent. Copyright © 2012 Elsevier Inc. All rights reserved.

  14. Effect of Novel Amplitude/Phase Binning Algorithm on Commercial Four-Dimensional Computed Tomography Quality

    International Nuclear Information System (INIS)

    Olsen, Jeffrey R.; Lu Wei; Hubenschmidt, James P.; Nystrom, Michelle M.; Klahr, Paul; Bradley, Jeffrey D.; Low, Daniel A.; Parikh, Parag J.

    2008-01-01

    Purpose: Respiratory motion is a significant source of anatomic uncertainty in radiotherapy planning and can result in errors of portal size and the subsequent radiation dose. Although four-dimensional computed tomography allows for more accurate analysis of the respiratory cycle, breathing irregularities during data acquisition can cause considerable image distortions. The aim of this study was to examine the effect of respiratory irregularities on four-dimensional computed tomography, and to evaluate a novel image reconstruction algorithm using percentile-based tagging of the respiratory cycle. Methods and Materials: Respiratory-correlated helical computed tomography scans were acquired for 11 consecutive patients. The inspiration and expiration data sets were reconstructed using the default phase-based method, as well as a novel respiration percentile-based method with patient-specific metrics to define the ranges of the reconstruction. The image output was analyzed in a blinded fashion for the phase- and percentile-based reconstructions to determine the prevalence and severity of the image artifacts. Results: The percentile-based algorithm resulted in a significant reduction in artifact severity compared with the phase-based algorithm, although the overall artifact prevalence did not differ between the two algorithms. The magnitude of differences in respiratory tag placement between the phase- and percentile-based algorithms correlated with the presence of image artifacts. Conclusion: The results of our study have indicated that our novel four-dimensional computed tomography reconstruction method could be useful in detecting clinically relevant image distortions that might otherwise go unnoticed and to reduce the image distortion associated with some respiratory irregularities. Additional work is necessary to assess the clinical impact on areas of possible irregular breathing

  15. A four-dimensional variational chemistry data assimilation scheme for Eulerian chemistry transport modeling

    Science.gov (United States)

    Eibern, Hendrik; Schmidt, Hauke

    1999-08-01

    The inverse problem of data assimilation of tropospheric trace gas observations into an Eulerian chemistry transport model has been solved by the four-dimensional variational technique including chemical reactions, transport, and diffusion. The University of Cologne European Air Pollution Dispersion Chemistry Transport Model 2 with the Regional Acid Deposition Model 2 gas phase mechanism is taken as the basis for developing a full four-dimensional variational data assimilation package, on the basis of the adjoint model version, which includes the adjoint operators of horizontal and vertical advection, implicit vertical diffusion, and the adjoint gas phase mechanism. To assess the potential and limitations of the technique without degrading the impact of nonperfect meteorological analyses and statistically not established error covariance estimates, artificial meteorological data and observations are used. The results are presented on the basis of a suite of experiments, where reduced records of artificial "observations" are provided to the assimilation procedure, while other "data" is retained for performance control of the analysis. The paper demonstrates that the four-dimensional variational technique is applicable for a comprehensive chemistry transport model in terms of computational and storage requirements on advanced parallel platforms. It is further shown that observed species can generally be analyzed, even if the "measurements" have unbiased random errors. More challenging experiments are presented, aiming to tax the skill of the method (1) by restricting available observations mostly to surface ozone observations for a limited assimilation interval of 6 hours and (2) by starting with poorly chosen first guess values. In this first such application to a three-dimensional chemistry transport model, success was also achieved in analyzing not only observed but also chemically closely related unobserved constituents.

  16. Acquiring a four-dimensional computed tomography dataset using an external respiratory signal

    International Nuclear Information System (INIS)

    Vedam, S S; Keall, P J; Kini, V R; Mostafavi, H; Shukla, H P; Mohan, R

    2003-01-01

    Four-dimensional (4D) methods strive to achieve highly conformal radiotherapy, particularly for lung and breast tumours, in the presence of respiratory-induced motion of tumours and normal tissues. Four-dimensional radiotherapy accounts for respiratory motion during imaging, planning and radiation delivery, and requires a 4D CT image in which the internal anatomy motion as a function of the respiratory cycle can be quantified. The aims of our research were (a) to develop a method to acquire 4D CT images from a spiral CT scan using an external respiratory signal and (b) to examine the potential utility of 4D CT imaging. A commercially available respiratory motion monitoring system provided an 'external' tracking signal of the patient's breathing. Simultaneous recording of a TTL 'X-Ray ON' signal from the CT scanner indicated the start time of CT image acquisition, thus facilitating time stamping of all subsequent images. An over-sampled spiral CT scan was acquired using a pitch of 0.5 and scanner rotation time of 1.5 s. Each image from such a scan was sorted into an image bin that corresponded with the phase of the respiratory cycle in which the image was acquired. The complete set of such image bins accumulated over a respiratory cycle constitutes a 4D CT dataset. Four-dimensional CT datasets of a mechanical oscillator phantom and a patient undergoing lung radiotherapy were acquired. Motion artefacts were significantly reduced in the images in the 4D CT dataset compared to the three-dimensional (3D) images, for which respiratory motion was not accounted. Accounting for respiratory motion using 4D CT imaging is feasible and yields images with less distortion than 3D images. 4D images also contain respiratory motion information not available in a 3D CT image

  17. Four-dimensional imaging of the initial stage of fast evolving plasmas

    International Nuclear Information System (INIS)

    Zhu Pengfei; Wang Weimin; Zhang Zhongchao; Chen Long; Zheng Jun; Li Runze; Qian Dong; Li Junjie; Wang Xuan; Cao Jianming; Sheng Zhengming; Zhang Jie

    2010-01-01

    Using an ultrafast electron probe capable of four-dimensional diagnosis, the initial stage of fast evolving plasmas produced by a 10 14 W/cm 2 laser irradiation of a metal target was investigated in real time with picosecond time resolution. The associated strong transient electric field was identified to have two components, which either focus or defocus the probe electron beam. The effects of this field on the probe electron beam can be reproduced by a self-expanding charge cloud containing about 5x10 7 suprathermal electrons with the outermost layer expanding at an average speed of 1.2x10 7 m/s.

  18. Non-critical string duals of four-dimensional CFTs with fundamental matter

    International Nuclear Information System (INIS)

    Bigazzi, F.; Casero, R.; Paredes, A.; Cotrone, A.L.

    2006-01-01

    The two-derivative approximation to non-critical strings is used as a qualitative tool to find solutions dual to four dimensional CFTs with matter in the fundamental. Two solutions are discussed: an AdS 5 x S 3 , which is dual to an N=1 SCFT only for a ratio of N f /N c and an AdS 5 which is proposed to be dual to N=0 QCD in the conformal window. All solutions have curvatures of the order of the string scale. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  19. Post-Newtonian approximation of the maximum four-dimensional Yang-Mills gauge theory

    International Nuclear Information System (INIS)

    Smalley, L.L.

    1982-01-01

    We have calculated the post-Newtonian approximation of the maximum four-dimensional Yang-Mills theory proposed by Hsu. The theory contains torsion; however, torsion is not active at the level of the post-Newtonian approximation of the metric. Depending on the nature of the approximation, we obtain the general-relativistic values for the classical Robertson parameters (γ = β = 1), but deviations for the Nordtvedt effect and violations of post-Newtonian conservation laws. We conclude that in its present form the theory is not a viable theory of gravitation

  20. Bifurcation structures and transient chaos in a four-dimensional Chua model

    Energy Technology Data Exchange (ETDEWEB)

    Hoff, Anderson, E-mail: hoffande@gmail.com; Silva, Denilson T. da; Manchein, Cesar, E-mail: cesar.manchein@udesc.br; Albuquerque, Holokx A., E-mail: holokx.albuquerque@udesc.br

    2014-01-10

    A four-dimensional four-parameter Chua model with cubic nonlinearity is studied applying numerical continuation and numerical solutions methods. Regarding numerical solution methods, its dynamics is characterized on Lyapunov and isoperiodic diagrams and regarding numerical continuation method, the bifurcation curves are obtained. Combining both methods the bifurcation structures of the model were obtained with the possibility to describe the shrimp-shaped domains and their endoskeletons. We study the effect of a parameter that controls the dimension of the system leading the model to present transient chaos with its corresponding basin of attraction being riddled.

  1. Four-dimensional (4D) tracking of high-temperature microparticles

    International Nuclear Information System (INIS)

    Wang, Zhehui; Liu, Q.; Waganaar, W.; Fontanese, J.; James, D.; Munsat, T.

    2016-01-01

    High-speed tracking of hot and molten microparticles in motion provides rich information about burning plasmas in magnetic fusion. An exploding-wire apparatus is used to produce moving high-temperature metallic microparticles and to develop four-dimensional (4D) or time-resolved 3D particle tracking techniques. The pinhole camera model and algorithms developed for computer vision are used for scene calibration and 4D reconstructions. 3D positions and velocities are then derived for different microparticles. Velocity resolution approaches 0.1 m/s by using the local constant velocity approximation.

  2. Quasinormal modes of four-dimensional topological nonlinear charged Lifshitz black holes

    Energy Technology Data Exchange (ETDEWEB)

    Becar, Ramon [Universidad Cato lica de Temuco, Departamento de Ciencias Matematicas y Fisicas, Temuco (Chile); Gonzalez, P.A. [Universidad Diego Portales, Facultad de Ingenieria, Santiago (Chile); Vasquez, Yerko [Universidad de La Serena, Departamento de Fisica, Facultad de Ciencias, La Serena (Chile)

    2016-02-15

    We study scalar perturbations of four- dimensional topological nonlinear charged Lifshitz black holes with spherical and plane transverse sections, and we find numerically the quasinormal modes for scalar fields. Then we study the stability of these black holes under massive and massless scalar field perturbations. We focus our study on the dependence of the dynamical exponent, the nonlinear exponent, the angular momentum, and the mass of the scalar field in the modes. It is found that the modes are overdamped, depending strongly on the dynamical exponent and the angular momentum of the scalar field for a spherical transverse section. In contrast, for plane transverse sections the modes are always overdamped. (orig.)

  3. Finite-temperature symmetry restoration in the four-dimensional Φ4 model with four components

    International Nuclear Information System (INIS)

    Jansen, K.

    1990-01-01

    The finite-temperature symmetry restoration in the four-dimensional φ 4 theory with four components and with an infinite self-coupling is studied by means of Monte Carlo simulations on lattices with time extensions L t =4,5,6 and space extensions 12 3 -28 3 . The numerical calculations are done by means of the Wolff cluster algorithm which is very efficient for simulations near a phase transition. The numerical results are in good agreement with an improved one-loop expansion and with the 1/N-expansion, indicating that in the electroweak theory the symmetry restoration temperature T sr is about 350 GeV. (orig.)

  4. Four-dimensional dose evaluation using deformable image registration in radiotherapy for liver cancer

    Energy Technology Data Exchange (ETDEWEB)

    Hoon Jung, Sang; Min Yoon, Sang; Ho Park, Sung; Cho, Byungchul; Won Park, Jae; Jung, Jinhong; Park, Jin-hong; Hoon Kim, Jong; Do Ahn, Seung [Departments of Radiation Oncology, Asan Medical Center, University of Ulsan College of Medicine, 88, Olympic-ro 43-gil, Songpa-gu, Seoul 138-736 (Korea, Republic of)

    2013-01-15

    Purpose: In order to evaluate the dosimetric impact of respiratory motion on the dose delivered to the target volume and critical organs during free-breathing radiotherapy, a four-dimensional dose was evaluated using deformable image registration (DIR). Methods: Four-dimensional computed tomography (4DCT) images were acquired for 11 patients who were treated for liver cancer. Internal target volume-based treatment planning and dose calculation (3D dose) were performed using the end-exhalation phase images. The four-dimensional dose (4D dose) was calculated based on DIR of all phase images from 4DCT to the planned image. Dosimetric parameters from the 4D dose, were calculated and compared with those from the 3D dose. Results: There was no significant change of the dosimetric parameters for gross tumor volume (p > 0.05). The increase D{sub mean} and generalized equivalent uniform dose (gEUD) for liver were by 3.1%{+-} 3.3% (p= 0.003) and 2.8%{+-} 3.3% (p= 0.008), respectively, and for duodenum, they were decreased by 15.7%{+-} 11.2% (p= 0.003) and 15.1%{+-} 11.0% (p= 0.003), respectively. The D{sub max} and gEUD for stomach was decreased by 5.3%{+-} 5.8% (p= 0.003) and 9.7%{+-} 8.7% (p= 0.003), respectively. The D{sub max} and gEUD for right kidney was decreased by 11.2%{+-} 16.2% (p= 0.003) and 14.9%{+-} 16.8% (p= 0.005), respectively. For left kidney, D{sub max} and gEUD were decreased by 11.4%{+-} 11.0% (p= 0.003) and 12.8%{+-} 12.1% (p= 0.005), respectively. The NTCP values for duodenum and stomach were decreased by 8.4%{+-} 5.8% (p= 0.003) and 17.2%{+-} 13.7% (p= 0.003), respectively. Conclusions: The four-dimensional dose with a more realistic dose calculation accounting for respiratory motion revealed no significant difference in target coverage and potentially significant change in the physical and biological dosimetric parameters in normal organs during free-breathing treatment.

  5. An accessible four-dimensional treatment of Maxwell's equations in terms of differential forms

    Science.gov (United States)

    Sá, Lucas

    2017-03-01

    Maxwell’s equations are derived in terms of differential forms in the four-dimensional Minkowski representation, starting from the three-dimensional vector calculus differential version of these equations. Introducing all the mathematical and physical concepts needed (including the tool of differential forms), using only knowledge of elementary vector calculus and the local vector version of Maxwell’s equations, the equations are reduced to a simple and elegant set of two equations for a unified quantity, the electromagnetic field. The treatment should be accessible for students taking a first course on electromagnetism.

  6. Analysis of interfractional variations in pancreatic position based on four-dimensional computed tomography

    International Nuclear Information System (INIS)

    Shiinoki, Takehiro; Itoh, Akio; Shibuya, Keiko; Nakamura, Mitsuhiro; Nakamura, Akira; Matsuo, Yukinori; Sawada, Akira; Mizowaki, Takashi; Hiraoka, Masahiro

    2010-01-01

    The purpose of this study was to assess inter-fractional variations in pancreatic position using four-dimensional computed tomography (4D-CT) and to find the suitable phase of respiration for breath-holding. The variations in respiratory motion range during treatment course and inter-fractional variations in pancreatic positions were not negligible; however, our study suggested that breath-holding at end-exhalation with some coaching techniques might be considerable one of the non-invasive approaches to get higher positional reproducibility of pancreatic tumors. (author)

  7. Four-dimensional Hooke's law can encompass linear elasticity and inertia

    International Nuclear Information System (INIS)

    Antoci, S.; Mihich, L.

    1999-01-01

    The question is examined whether the formally straightforward extension of Hooke's time-honoured stress-strain relation to the four dimensions of special and of general relativity can make physical sense. The four-dimensional Hooke law is found able to account for the inertia of matter; in the flat-space, slow-motion approximation the field equations for the displacement four-vector field ξ i can encompass both linear elasticity and inertia. In this limit one just recovers the equations of motion of the classical theory of elasticity

  8. One-way quantum computation with four-dimensional photonic qudits

    International Nuclear Information System (INIS)

    Joo, Jaewoo; Knight, Peter L.; O'Brien, Jeremy L.; Rudolph, Terry

    2007-01-01

    We consider the possibility of performing linear optical quantum computations making use of extra photonic degrees of freedom. In particular, we focus on the case where we use photons as quadbits, four-dimensional photonic qudits. The basic 2-quadbit cluster state is a hyperentangled state across polarization and two spatial mode degrees of freedom. We examine the nondeterministic methods whereby such states can be created from single photons and/or Bell pairs and then give some mechanisms for performing higher-dimensional fusion gates

  9. Gravitational matter-antimatter asymmetry and four-dimensional Yang-Mills gauge symmetry

    Science.gov (United States)

    Hsu, J. P.

    1981-01-01

    A formulation of gravity based on the maximum four-dimensional Yang-Mills gauge symmetry is studied. The theory predicts that the gravitational force inside matter (fermions) is different from that inside antimatter. This difference could lead to the cosmic separation of matter and antimatter in the evolution of the universe. Moreover, a new gravitational long-range spin-force between two fermions is predicted, in addition to the usual Newtonian force. The geometrical foundation of such a gravitational theory is the Riemann-Cartan geometry, in which there is a torsion. The results of the theory for weak fields are consistent with previous experiments.

  10. A novel four-dimensional analytical approach for analysis of complex samples.

    Science.gov (United States)

    Stephan, Susanne; Jakob, Cornelia; Hippler, Jörg; Schmitz, Oliver J

    2016-05-01

    A two-dimensional LC (2D-LC) method, based on the work of Erni and Frei in 1978, was developed and coupled to an ion mobility-high-resolution mass spectrometer (IM-MS), which enabled the separation of complex samples in four dimensions (2D-LC, ion mobility spectrometry (IMS), and mass spectrometry (MS)). This approach works as a continuous multiheart-cutting LC system, using a long modulation time of 4 min, which allows the complete transfer of most of the first - dimension peaks to the second - dimension column without fractionation, in comparison to comprehensive two-dimensional liquid chromatography. Hence, each compound delivers only one peak in the second dimension, which simplifies the data handling even when ion mobility spectrometry as a third and mass spectrometry as a fourth dimension are introduced. The analysis of a plant extract from Ginkgo biloba shows the separation power of this four-dimensional separation method with a calculated total peak capacity of more than 8700. Furthermore, the advantage of ion mobility for characterizing unknown compounds by their collision cross section (CCS) and accurate mass in a non-target approach is shown for different matrices like plant extracts and coffee. Graphical abstract Principle of the four-dimensional separation.

  11. On the four-dimensional character of micro-physical phenomena

    International Nuclear Information System (INIS)

    Rietdijk, C.W.

    1984-01-01

    It is proved that retroactive effects exist in Nature. This emphasizes the fact that micro-processes constitute integrated wholes so much that it is no longer far-fetched to posit the hypothesis that events, that is, action, rather than objects, constitute the proper stuff of the (four-dimensional) Universe. Mind here, too, that retroactivity implies that the future and future parts of events 'exist already'. Then, distances between (e.g., alternative) events A and B have to be measured by the quantity of 'occurring' or action that is needed in order to transform event A into event B. The action metric so introduced appears to be in a position to solve the nonlocality paradoxes of quantum mechanics such as wave-particle 'duality' and the EPR paradox. In this connection, the Minkowski metric corresponds to a macro scheme which cannot be 'interpolated' to within a micro-process, i.e., to within action quanta, without producing serious metrical distortions. Generally, metric is considered to be a property of events, it having no existence independent of them as a 'pre-existing scheme'. Planck's elementary quantities of action h are seen as real entities in the four-dimensional world, i.e., as the 'atoms of occurring'. By intersecting (dilated) series of them with a now-hyperplane we in an imaginable way get the wave patterns satisfying the relevant wave equation. (Auth.)

  12. Decision-making for supplying energy projects: A four-dimensional model

    International Nuclear Information System (INIS)

    Smith Stegen, Karen; Palovic, Martin

    2014-01-01

    Highlights: • Extant pipeline evaluation models offer insufficient supplier analysis tools. • We offer a four-dimensional decision-making tool to augment extant models. • Model employs four filters to help decision makers eliminate unsuitable suppliers. • Aids in prioritization of best courses of action for overcoming obstacles. • Case study of Nabucco pipeline shows Azerbaijan would have been best supply option. - Abstract: Importing states and regions employ myriad strategies to enhance energy security, from stockpiling to diversification to efficiency programs. As has occurred in recent years, importers can seek diversification by initiating pipeline and liquefied natural gas projects, meaning they may also have to select suppliers. However, most extant pipeline evaluation models erroneously assume suppliers are known and thus neglect supplier selection. We propose a decision-making tool to augment these older models: a systematic and replicable four-dimensional model to help policymakers and managers identify suitable suppliers and prioritize the best courses of action for overcoming obstacles. The first three dimensions—timeframe, supply availability and infrastructure constraints—filter out unsuitable suppliers. The fourth dimension then assesses the political, geopolitical and commercial stability of the remaining candidates. To demonstrate the model in practice, we assess the original Nabucco pipeline proposal, which was designed to transport gas from the Caspian and Middle East regions to Europe

  13. Estimation of four-dimensional dose distribution using electronic portal imaging device in radiation therapy

    International Nuclear Information System (INIS)

    Mizoguchi, Asumi; Arimura, Hidetaka; Shioyama, Yoshiyuki

    2013-01-01

    We are developing a method to evaluate four-dimensional radiation dose distribution in a patient body based upon the animated image of EPID (electronic portal imaging device) which is an image of beam-direction at the irradiation. In the first place, we have obtained the image of the dose which is emitted from patient body at therapy planning using therapy planning CT image and dose evaluation algorism. In the second place, we have estimated the emission dose image at the irradiation using EPID animated image which is obtained at the irradiation. In the third place, we have got an affine transformation matrix including respiratory movement in the body by performing linear registration on the emission dose image at therapy planning to get the one at the irradiation. In the fourth place, we have applied the affine transformation matrix on the therapy planning CT image and estimated the CT image 'at irradiation'. Finally we have evaluated four-dimensional dose distribution by calculating dose distribution in the CT image 'at irradiation' which has been estimated for each frame of the EPID animated-image. This scheme may be useful for evaluating therapy results and risk management. (author)

  14. Cardiac imaging using 256-detector row four-dimensional CT. Preliminary clinical report

    International Nuclear Information System (INIS)

    Kido, Teruhito; Kurata, Akira; Higashino, Hiroshi

    2007-01-01

    Along with the increase of detector rows on the z-axis and a faster gantry rotation speed, the spatial and temporal resolutions of the multislice computed tomography (CT) have been improved for noninvasive coronary artery imaging. We investigated the feasibility of the second specification prototype 256-detector row four-dimensional CT for assessing coronary artery and cardiac function. The subjects were five patients with coronary artery disease. Contrast medium (40-60 ml) was intravenously administered at the rate of 3-4 ml/s. The patient's whole heart was scanned for 1.5 s to cover at least one cardiac cycle during breathholding without electrocardiographic gating. Parameters used were 0.5 mm slice thickness, 0.5 s/rotation, 120 Kv, and 350 mA, with a half-scan reconstruction algorithm (temporal resolution 250 ms). Twenty-six transaxial datasets were reconstructed at intervals of 50 ms. The assessability of the coronary arteries in American Heart Association (AHA) segments 1, 2, 3, 5, 6, 7, 9, and 11 was visually evaluated, resulting in 29 of 32 (90.9%) segments being assessable. Functional assessment was also performed using animated movies without banding artifacts in all cases. The 256-detector row four-dimensional CT can assess the coronary artery and cardiac function using data during 1.5 s without banding artifacts. (author)

  15. Four-dimensional conversion for spiritual leadership development: A missiological approach for African churches

    Directory of Open Access Journals (Sweden)

    Kalemba Mwambazambi

    2014-02-01

    Full Text Available The process of a four-dimensional conversion and/or transformation strives in helping the leadership of an organisation, especially such as the church, with practical ways that may lead to the development of an effective leadership by observing the four important aspects of human spirituality as elaborated on in the article. The spiritual, intellectual, moral and socio-political dimensions of the transformation can be catered for so that the complete inner being of humans, as well as their social and political attitudes and behaviours, can equally be transformed to maximum spiritual, personal and socio-political profitability. Mutombo-Mukendi demonstrates that the need for a spiritual leadership that can contribute to an effective transformation of Africa is dire, both for the church and the larger community. The real challenge is how to develop such leadership. This article provides intentional and practical ways that may lead to the development of the needed leadership. Four-dimensional transformation of people can be planned and carried out both in the church arena and in the surrounding communities. Skills development and transfer can also take place when skilled people from the church work with unskilled people from the community.

  16. Four dimensional chaos and intermittency in a mesoscopic model of the electroencephalogram.

    Science.gov (United States)

    Dafilis, Mathew P; Frascoli, Federico; Cadusch, Peter J; Liley, David T J

    2013-06-01

    The occurrence of so-called four dimensional chaos in dynamical systems represented by coupled, nonlinear, ordinary differential equations is rarely reported in the literature. In this paper, we present evidence that Liley's mesoscopic theory of the electroencephalogram (EEG), which has been used to describe brain activity in a variety of clinically relevant contexts, possesses a chaotic attractor with a Kaplan-Yorke dimension significantly larger than three. This accounts for simple, high order chaos for a physiologically admissible parameter set. Whilst the Lyapunov spectrum of the attractor has only one positive exponent, the contracting dimensions are such that the integer part of the Kaplan-Yorke dimension is three, thus giving rise to four dimensional chaos. A one-parameter bifurcation analysis with respect to the parameter corresponding to extracortical input is conducted, with results indicating that the origin of chaos is due to an inverse period doubling cascade. Hence, in the vicinity of the high order, strange attractor, the model is shown to display intermittent behavior, with random alternations between oscillatory and chaotic regimes. This phenomenon represents a possible dynamical justification of some of the typical features of clinically established EEG traces, which can arise in the case of burst suppression in anesthesia and epileptic encephalopathies in early infancy.

  17. Charged rotating black holes in four-dimensional gauged and ungauged supergravities

    International Nuclear Information System (INIS)

    Chong, Z.-W.; Cvetic, M.; Lue, H.; Pope, C.N.

    2005-01-01

    We study four-dimensional non-extremal charged rotating black holes in ungauged and gauged supergravity. In the ungauged case, we obtain rotating black holes with four independent charges, as solutions of N=2 supergravity coupled to three Abelian vector multiplets. This is done by reducing the theory along the time direction to three dimensions, where it has an O(4,4) global symmetry. Applied to the reduction of the uncharged Kerr metric, O(1,1) 4 is a subject of O(4,4) transformations generate new solutions that correspond, after lifting back to four dimensions, to the introduction of four independent electromagnetic charges. In the case where these charges are set pairwise equal, we then generalise the four-dimensional rotating black holes to solutions of gauged N=4 supergravity, with mass, angular momentum and two independent electromagnetic charges. The dilaton and axion fields are non-constant. We also find generalisations of the gauged and ungauged solutions to include the NUT parameter, and for the ungauged solutions, the acceleration parameter too. The solutions in gauged supergravity provide new gravitational backgrounds for a further study of the AdS 4 /CFT 3 correspondence at non-zero temperature

  18. Mass, angular momentum and thermodynamics in four-dimensional Kerr-AdS black holes

    Energy Technology Data Exchange (ETDEWEB)

    Olea, Rodrigo [Departamento de Fisica, Pontificia Universidad Catolica de Chile, Casilla 306, Santiago 22 (Chile)

    2005-06-01

    In this paper, the connection between the Lorentz-covariant counterterms that regularize the four-dimensional AdS gravity action and topological invariants is explored. It is shown that demanding the spacetime to have a negative constant curvature in the asymptotic region permits the explicit construction of such series of boundary terms. The orthonormal frame is adapted to appropriately describe the boundary geometry and, as a result, the boundary term can be expressed as a functional of the boundary metric, extrinsic curvature and intrinsic curvature. This choice also allows to write down the background-independent Noether charges associated to asymptotic symmetries in standard tensorial formalism. The absence of the Gibbons-Hawking term is a consequence of an action principle based on a boundary condition different than Dirichlet on the metric. This argument makes plausible the idea of regarding this approach as an alternative regularization scheme for AdS gravity in all even dimensions, different than the standard counterterms prescription. As an illustration of the finiteness of the charges and the euclidean action in this framework, the conserved quantities and black hole entropy for four-dimensional Kerr-AdS are computed.

  19. Comparison of spirometry and abdominal height as four-dimensional computed tomography metrics in lung

    International Nuclear Information System (INIS)

    Lu Wei; Low, Daniel A.; Parikh, Parag J.; Nystrom, Michelle M.; El Naqa, Issam M.; Wahab, Sasha H.; Handoko, Maureen; Fooshee, David; Bradley, Jeffrey D.

    2005-01-01

    An important consideration in four-dimensional CT scanning is the selection of a breathing metric for sorting the CT data and modeling internal motion. This study compared two noninvasive breathing metrics, spirometry and abdominal height, against internal air content, used as a surrogate for internal motion. Both metrics were shown to be accurate, but the spirometry showed a stronger and more reproducible relationship than the abdominal height in the lung. The abdominal height was known to be affected by sensor placement and patient positioning while the spirometer exhibited signal drift. By combining these two, a normalization of the drift-free metric to tidal volume may be generated and the overall metric precision may be improved

  20. Galactic Cosmic-ray Transport in the Global Heliosphere: A Four-Dimensional Stochastic Model

    Science.gov (United States)

    Florinski, V.

    2009-04-01

    We study galactic cosmic-ray transport in the outer heliosphere and heliosheath using a newly developed transport model based on stochastic integration of the phase-space trajectories of Parker's equation. The model employs backward integration of the diffusion-convection transport equation using Ito calculus and is four-dimensional in space+momentum. We apply the model to the problem of galactic proton transport in the heliosphere during a negative solar minimum. Model results are compared with the Voyager measurements of galactic proton radial gradients and spectra in the heliosheath. We show that the heliosheath is not as efficient in diverting cosmic rays during solar minima as predicted by earlier two-dimensional models.

  1. Quantum theory of spinor field in four-dimensional Riemannian space-time

    International Nuclear Information System (INIS)

    Shavokhina, N.S.

    1996-01-01

    The review deals with the spinor field in the four-dimensional Riemannian space-time. The field beys the Dirac-Fock-Ivanenko equation. Principles of quantization of the spinor field in the Riemannian space-time are formulated which in a particular case of the plane space-time are equivalent to the canonical rules of quantization. The formulated principles are exemplified by the De Sitter space-time. The study of quantum field theory in the De Sitter space-time is interesting because it itself leads to a method of an invariant well for plane space-time. However, the study of the quantum spinor field theory in an arbitrary Riemannian space-time allows one to take into account the influence of the external gravitational field on the quantized spinor field. 60 refs

  2. Euler numbers of four-dimensional rotating black holes with the Euclidean signature

    International Nuclear Information System (INIS)

    Ma Zhengze

    2003-01-01

    For a black hole's spacetime manifold in the Euclidean signature, its metric is positive definite and therefore a Riemannian manifold. It can be regarded as a gravitational instanton and a topological characteristic which is the Euler number to which it is associated. In this paper we derive a formula for the Euler numbers of four-dimensional rotating black holes by the integral of the Euler density on the spacetime manifolds of black holes. Using this formula, we obtain that the Euler numbers of Kerr and Kerr-Newman black holes are 2. We also obtain that the Euler number of the Kerr-Sen metric in the heterotic string theory with one boost angle nonzero is 2, which is in accordance with its topology

  3. Four-dimensional Yang-Mills theory, gauge invariant mass and fluctuating three-branes

    International Nuclear Information System (INIS)

    Niemi, Antti J; Slizovskiy, Sergey

    2010-01-01

    We are interested in a gauge invariant coupling between four-dimensional Yang-Mills field and a three-brane that can fluctuate into higher dimensions. For this we interpret the Yang-Mills theory as a higher dimensional bulk gravity theory with dynamics that is governed by the Einstein action, and with a metric tensor constructed from the gauge field in a manner that displays the original gauge symmetry as an isometry. The brane moves in this higher dimensional spacetime under the influence of its bulk gravity, with dynamics determined by the Nambu action. This introduces the desired interaction between the brane and the gauge field in a way that preserves the original gauge invariance as an isometry of the induced metric. After a prudent change of variables the result can be interpreted as a gauge invariant and massive vector field that propagates in the original spacetime R 4 . The presence of the brane becomes entirely invisible, expect for the mass.

  4. New classes of bi-axially symmetric solutions to four-dimensional Vasiliev higher spin gravity

    Energy Technology Data Exchange (ETDEWEB)

    Sundell, Per; Yin, Yihao [Departamento de Ciencias Físicas, Universidad Andres Bello,Republica 220, Santiago de Chile (Chile)

    2017-01-11

    We present new infinite-dimensional spaces of bi-axially symmetric asymptotically anti-de Sitter solutions to four-dimensional Vasiliev higher spin gravity, obtained by modifications of the Ansatz used in https://arxiv.org/abs/1107.1217, which gave rise to a Type-D solution space. The current Ansatz is based on internal semigroup algebras (without identity) generated by exponentials formed out of the bi-axial symmetry generators. After having switched on the vacuum gauge function, the resulting generalized Weyl tensor is given by a sum of generalized Petrov type-D tensors that are Kerr-like or 2-brane-like in the asymptotic AdS{sub 4} region, and the twistor space connection is smooth in twistor space over finite regions of spacetime. We provide evidence for that the linearized twistor space connection can be brought to Vasiliev gauge.

  5. All the Four-Dimensional Static, Spherically Symmetric Solutions of Abelian Kaluza-Klein Theory

    International Nuclear Information System (INIS)

    Cvetic, M.; Youm, D.

    1995-01-01

    We present the explicit form for all the four-dimensional, static, spherically symmetric solutions in (4+n)-d Abelian Kaluza-Klein theory by performing a subset of SO(2,n) transformations corresponding to four SO(1,1) boosts on the Schwarzschild solution, supplemented by SO(n)/SO(n-2) transformations. The solutions are parametrized by the mass M, Taub-NUT charge a, and n electric rvec Q and n magnetic rvec P charges. Nonextreme black holes (with zero Taub-NUT charge) have either the Reissner-Nordstroem or Schwarzschild global space-time. Supersymmetric extreme black holes have a null or naked singularity, while nonsupersymmetric extreme ones have a global space-time of extreme Reissner-Nordstroem black holes. copyright 1995 The American Physical Society

  6. No-go theorems for R symmetries in four-dimensional GUTs

    CERN Document Server

    Fallbacher, Maximilian; Vaudrevange, Patrick K S

    2011-01-01

    We prove that it is impossible to construct a grand unified model, based on a simple gauge group, in four dimensions that leads to the exact MSSM, nor to a singlet extension, and possesses an unbroken R symmetry. This implies that no MSSM model with either a Z_{M>=3}^R or U(1)_R symmetry can be completed by a four-dimensional GUT in the ultraviolet. However, our no-go theorem does not apply to GUT models with extra dimensions. We also show that it is impossible to construct a 4D GUT that leads to the MSSM plus an additional anomaly-free symmetry that forbids the mu term.

  7. Automated four-dimensional Monte Carlo workflow using log files and real-time motion monitoring

    International Nuclear Information System (INIS)

    Sibolt, P; Andersen, C E; Cronholm, R O; Heath, E; Behrens, C F

    2017-01-01

    With emerging techniques for tracking and gating methods in radiotherapy of lung cancer patients, there is an increasing need for efficient four-dimensional Monte Carlo (4DMC) based quality assurance (QA). An automated and flexible workflow for 4DMC QA, based on the 4DdefDOSXYZnrc user code, has been developed in python. The workflow has been tested and verified using an in-house developed dosimetry system comprised of a dynamic thorax phantom constructed for plastic scintillator dosimetry. The workflow is directly compatible with any treatment planning system and can also be triggered by the appearance of linac log files. It has minimum user interaction and, with the use of linac log files, it provides a method for verification of the actually delivered dose in the patient geometry. (paper)

  8. Universal time versus relativistic time in four-dimensional symmetry framework

    International Nuclear Information System (INIS)

    Chiu, C.B.; Hsu, J.P.; Sherry, T.N.

    1976-12-01

    A new four-dimensional symmetry framework with a universal time is investigated which can be realized by a radioactive clock--the measured survival fraction of unstable particles gives the elapsed time. The world picture turns out to be quite different from that in special relativity. The general space-light transformation and the nonuniversal speed of light in this framework are discussed. The difference between the one-way speed and the two-way speed of a light signal is considered in detail. Moreover, the discussion sheds light on the connection between the universality of the light speed and the clock which does not read universal time. The relation with special relativity theory is examined in a few cases

  9. Four-dimensional optoacoustic temperature mapping in laser-induced thermotherapy

    Science.gov (United States)

    Oyaga Landa, Francisco Javier; Deán-Ben, Xosé Luís.; Sroka, Ronald; Razansky, Daniel

    2018-02-01

    Photoablative laser therapy is in common use for selective destruction of malignant masses, vascular and brain abnormalities. Tissue ablation and coagulation are irreversible processes occurring shortly after crossing a certain thermal exposure threshold. As a result, accurate mapping of the temperature field is essential for optimizing the outcome of these clinical interventions. Here we demonstrate four-dimensional optoacoustic temperature mapping of the entire photoablated region. Accuracy of the method is investigated in tissue-mimicking phantom experiments. Deviations of the volumetric optoacoustic temperature readings provided at 40ms intervals remained below 10% for temperature elevations above 3°C, as validated by simultaneous thermocouple measurements. The excellent spatio-temporal resolution of the new temperature monitoring approach aims at improving safety and efficacy of laser-based photothermal procedures.

  10. Power Doppler flow mapping and four-dimensional ultrasound for evaluating tubal patency compared with laparoscopy.

    Science.gov (United States)

    Soliman, Amr A; Shaalan, Waleed; Abdel-Dayem, Tamer; Awad, Elsayed Elbadawy; Elkassar, Yasser; Lüdders, Dörte; Malik, Eduard; Sallam, Hassan N

    2015-12-01

    To study the accuracy of four-dimensional (4D) ultrasound and power Doppler flow mapping in detecting tubal patency in women with sub-/infertility, and compare it with laparoscopy and chromopertubation. A prospective study. The study was performed in the outpatient clinic and infertility unit of a university hospital. The sonographic team and laparoscopic team were blinded to the results of each other. Women aged younger than 43 years seeking medical advice due to primary or secondary infertility and who planned to have a diagnostic laparoscopy performed, were recruited to the study after signing an informed consent. All of the recruited patients had power Doppler flow mapping and 4D hysterosalpingo-sonography by injecting sterile saline into the fallopian tubes 1 day before surgery. Registering Doppler signals, while using power Doppler, both at the tubal ostia and fimbrial end and the ability to demonstrate the course of the tube especially the isthmus and fimbrial end, while using 4D mode, was considered a patent tube. Out of 50 recruited patients, 33 women had bilateral patent tubes and five had unilateral patent tubes as shown by chromopertubation during diagnostic laparoscopy. Sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV), and accuracy for two-dimensional power Doppler hysterosalpingography were 94.4%, 100%, 100%, 89.2%, and 96.2%, respectively and for 4D ultrasound were 70.4%, 100%, 100%, 70.4%, and 82.6%, respectively. Four-dimensional saline hysterosalpingography has acceptable accuracy in detecting tubal patency, but is surpassed by power Doppler saline hysterosalpingography. Power Doppler saline hysterosalpingography could be incorporated into the routine sub-/infertility workup. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

  11. Four-Dimensional CT of the Diaphragm in Children: Initial Experience

    Science.gov (United States)

    2018-01-01

    Objective To evaluate the technical feasibility of four-dimensional (4D) CT for the functional evaluation of the pediatric diaphragm. Materials and Methods In 22 consecutive children (median age 3.5 months, age range 3 days–3 years), 4D CT was performed to assess diaphragm motion. Diaphragm abnormalities were qualitatively evaluated and diaphragm motion was quantitatively measured on 4D CT. Lung density changes between peak inspiration and expiration were measured in the basal lung parenchyma. The diaphragm motions and lung density changes measured on 4D CT were compared between various diaphragm conditions. In 11 of the 22 children, chest sonography was available for comparison. Results Four-dimensional CT demonstrated normal diaphragm (n = 8), paralysis (n = 10), eventration (n = 3), and diffusely decreased motion (n = 1). Chest sonography demonstrated normal diaphragm (n = 2), paralysis (n = 6), eventration (n = 2), and right pleural effusion (n = 1). The sonographic findings were concordant with the 4D CT findings in 90.9% (10/11) of the patients. In diaphragm paralysis, the affected diaphragm motion was significantly decreased compared with the contralateral normal diaphragm motion (−1.1 ± 2.2 mm vs. 7.6 ± 3.8 mm, p = 0.005). The normal diaphragms showed significantly greater motion than the paralyzed diaphragms (4.5 ± 2.1 mm vs. −1.1 ± 2.2 mm, p Hounsfield units [HU] vs. 180 ± 71 HU, p = 0.03), while no significant differences were found between the normal diaphragms and the paralyzed diaphragms (136 ± 66 HU vs. 89 ± 73 HU, p = 0.1) or between the normal diaphragms and the contralateral normal diaphragms in paralysis (136 ± 66 HU vs. 180 ± 71 HU, p = 0.1). Conclusion The functional evaluation of the pediatric diaphragm is feasible with 4D CT in select children. PMID:29354007

  12. Structural study of pyrones by NMR

    International Nuclear Information System (INIS)

    Mandarino, D.G.

    1985-01-01

    Extracts of two species of Aniba, designed Aniba-SA (light petroleum extract) and Aniba-SB (benzene extract), afforded by chromatographic fraccionation some compounds. The isolated compounds were identified using spectrometric data and C 13 -NMR coupled and decompled spectra of pyrones were registered. Measurement of the heteronuclear residual coupling by irradiation proton frequency off-resonance was used for distinguish C-5, C-7 and C-8 carbons of the pyrones SB-1, SB-3, SB-4 and SB-5. (M.J.C.) [pt

  13. Four-dimensional reconstruction of cultural heritage sites based on photogrammetry and clustering

    Science.gov (United States)

    Voulodimos, Athanasios; Doulamis, Nikolaos; Fritsch, Dieter; Makantasis, Konstantinos; Doulamis, Anastasios; Klein, Michael

    2017-01-01

    A system designed and developed for the three-dimensional (3-D) reconstruction of cultural heritage (CH) assets is presented. Two basic approaches are presented. The first one, resulting in an "approximate" 3-D model, uses images retrieved in online multimedia collections; it employs a clustering-based technique to perform content-based filtering and eliminate outliers that significantly reduce the performance of 3-D reconstruction frameworks. The second one is based on input image data acquired through terrestrial laser scanning, as well as close range and airborne photogrammetry; it follows a sophisticated multistep strategy, which leads to a "precise" 3-D model. Furthermore, the concept of change history maps is proposed to address the computational limitations involved in four-dimensional (4-D) modeling, i.e., capturing 3-D models of a CH landmark or site at different time instances. The system also comprises a presentation viewer, which manages the display of the multifaceted CH content collected and created. The described methods have been successfully applied and evaluated in challenging real-world scenarios, including the 4-D reconstruction of the historic Market Square of the German city of Calw in the context of the 4-D-CH-World EU project.

  14. Quantum Mechanics and Black Holes in Four-Dimensional String Theory

    CERN Document Server

    Ellis, Jonathan Richard; Nanopoulos, Dimitri V

    1992-01-01

    In previous papers we have shown how strings in a two-dimensional target space reconcile quantum mechanics with general relativity, thanks to an infinite set of conserved quantum numbers, ``W-hair'', associated with topological soliton-like states. In this paper we extend these arguments to four dimensions, by considering explicitly the case of string black holes with radial symmetry. The key infinite-dimensional W-symmetry is associated with the $\\frac{SU(1,1)}{U(1)}$ coset structure of the dilaton-graviton sector that is a model-independent feature of spherically symmetric four-dimensional strings. Arguments are also given that the enormous number of string {\\it discrete (topological)} states account for the maintenance of quantum coherence during the (non-thermal) stringy evaporation process, as well as quenching the large Hawking-Bekenstein entropy associated with the black hole. Defining the latter as the measure of the loss of information for an observer at infinity, who - ignoring the higher string qua...

  15. A four-dimensional virtual hand brain-machine interface using active dimension selection.

    Science.gov (United States)

    Rouse, Adam G

    2016-06-01

    Brain-machine interfaces (BMI) traditionally rely on a fixed, linear transformation from neural signals to an output state-space. In this study, the assumption that a BMI must control a fixed, orthogonal basis set was challenged and a novel active dimension selection (ADS) decoder was explored. ADS utilizes a two stage decoder by using neural signals to both (i) select an active dimension being controlled and (ii) control the velocity along the selected dimension. ADS decoding was tested in a monkey using 16 single units from premotor and primary motor cortex to successfully control a virtual hand avatar to move to eight different postures. Following training with the ADS decoder to control 2, 3, and then 4 dimensions, each emulating a grasp shape of the hand, performance reached 93% correct with a bit rate of 2.4 bits s(-1) for eight targets. Selection of eight targets using ADS control was more efficient, as measured by bit rate, than either full four-dimensional control or computer assisted one-dimensional control. ADS decoding allows a user to quickly and efficiently select different hand postures. This novel decoding scheme represents a potential method to reduce the complexity of high-dimension BMI control of the hand.

  16. Quantification of Artifact Reduction With Real-Time Cine Four-Dimensional Computed Tomography Acquisition Methods

    International Nuclear Information System (INIS)

    Langner, Ulrich W.; Keall, Paul J.

    2010-01-01

    Purpose: To quantify the magnitude and frequency of artifacts in simulated four-dimensional computed tomography (4D CT) images using three real-time acquisition methods- direction-dependent displacement acquisition, simultaneous displacement and phase acquisition, and simultaneous displacement and velocity acquisition- and to compare these methods with commonly used retrospective phase sorting. Methods and Materials: Image acquisition for the four 4D CT methods was simulated with different displacement and velocity tolerances for spheres with radii of 0.5 cm, 1.5 cm, and 2.5 cm, using 58 patient-measured tumors and respiratory motion traces. The magnitude and frequency of artifacts, CT doses, and acquisition times were computed for each method. Results: The mean artifact magnitude was 50% smaller for the three real-time methods than for retrospective phase sorting. The dose was ∼50% lower, but the acquisition time was 20% to 100% longer for the real-time methods than for retrospective phase sorting. Conclusions: Real-time acquisition methods can reduce the frequency and magnitude of artifacts in 4D CT images, as well as the imaging dose, but they increase the image acquisition time. The results suggest that direction-dependent displacement acquisition is the preferred real-time 4D CT acquisition method, because on average, the lowest dose is delivered to the patient and the acquisition time is the shortest for the resulting number and magnitude of artifacts.

  17. N = 1 supersymmetric indices and the four-dimensional A-model

    Science.gov (United States)

    Closset, Cyril; Kim, Heeyeon; Willett, Brian

    2017-08-01

    We compute the supersymmetric partition function of N = 1 supersymmetric gauge theories with an R-symmetry on M_4\\cong M_{g,p}× {S}^1 , a principal elliptic fiber bundle of degree p over a genus- g Riemann surface, Σ g . Equivalently, we compute the generalized supersymmetric index I_{M}{_{g,p}, with the supersymmetric three-manifold M_{g,p} as the spatial slice. The ordinary N = 1 supersymmetric index on the round three-sphere is recovered as a special case. We approach this computation from the point of view of a topological A-model for the abelianized gauge fields on the base Σ g . This A-model — or A-twisted two-dimensional N = (2 , 2) gauge theory — encodes all the information about the generalized indices, which are viewed as expectations values of some canonically-defined surface defects wrapped on T 2 inside Σ g × T 2. Being defined by compactification on the torus, the A-model also enjoys natural modular properties, governed by the four-dimensional 't Hooft anomalies. As an application of our results, we provide new tests of Seiberg duality. We also present a new evaluation formula for the three-sphere index as a sum over two-dimensional vacua.

  18. Diagnosis of fetal syndromes by three- and four-dimensional ultrasound: is there any improvement?

    Science.gov (United States)

    Barišić, Lara Spalldi; Stanojević, Milan; Kurjak, Asim; Porović, Selma; Gaber, Ghalia

    2017-08-28

    With all of our present knowledge, high technology diagnostic equipment, electronic databases and other available supporting resources, detection of fetal syndromes is still a challenge for healthcare providers in prenatal as well as in the postnatal period. Prenatal diagnosis of fetal syndromes is not straightforward, and it is a difficult puzzle that needs to be assembled and solved. Detection of one anomaly should always raise a suspicion of the existence of more anomalies, and can be a trigger to investigate further and raise awareness of possible syndromes. Highly specialized software systems for three- and four-dimensional ultrasound (3D/4D US) enabled detailed depiction of fetal anatomy and assessment of the dynamics of fetal structural and functional development in real time. With recent advances in 3D/4D US technology, antenatal diagnosis of fetal anomalies and syndromes shifted from the 2nd to the 1st trimester of pregnancy. It is questionable what can and should be done after the prenatal diagnosis of fetal syndrome. The 3D and 4D US techniques improved detection accuracy of fetal abnormalities and syndromes from early pregnancy onwards. It is not easy to make prenatal diagnosis of fetal syndromes, so tools which help like online integrated databases are needed to increase diagnostic precision. The aim of this paper is to present the possibilities of different US techniques in the detection of some fetal syndromes prenatally.

  19. N=12 supersymmetric four-dimensional nonlinear σ-models from nonanticommutative superspace

    International Nuclear Information System (INIS)

    Hatanaka, Tomoya; Ketov, Sergei V.; Kobayashi, Yoshishige; Sasaki, Shin

    2005-01-01

    The component structure of a generic N=1/2 supersymmetric nonlinear sigma-model (NLSM) defined in the four-dimensional (Euclidean) nonanticommutative (NAC) superspace is investigated in detail. The most general NLSM is described in terms of arbitrary Kahler potential, and chiral and antichiral superpotentials. The case of a single chiral superfield gives rise to splitting of the NLSM potentials, whereas the case of several chiral superfields results in smearing (or fuzziness) of the NLSM potentials, while both effects are controlled by the auxiliary fields. We eliminate the auxiliary fields by solving their algebraic equations of motion, and demonstrate that the results are dependent upon whether the auxiliary integrations responsible for the fuzziness are performed before or after elimination of the auxiliary fields. There is no ambiguity in the case of splitting, i.e., for a single chiral superfield. Fully explicit results are derived in the case of the N=1/2 supersymmetric NAC-deformed CP n NLSM in four dimensions. Here we find another surprise that our results differ from the N=1/2 supersymmetric CP n NLSM derived by the quotient construction from the N=1/2 supersymmetric NAC-deformed gauge theory. We conclude that an N=1/2 supersymmetric deformation of a generic NLSM from the NAC superspace is not unique

  20. Simulations of four-dimensional simplicial quantum gravity as dynamical triangulation

    International Nuclear Information System (INIS)

    Agishtein, M.E.; Migdal, A.A.

    1992-01-01

    In this paper, Four-Dimensional Simplicial Quantum Gravity is simulated using the dynamical triangulation approach. The authors studied simplicial manifolds of spherical topology and found the critical line for the cosmological constant as a function of the gravitational one, separating the phases of opened and closed Universe. When the bare cosmological constant approaches this line from above, the four-volume grows: the authors reached about 5 x 10 4 simplexes, which proved to be sufficient for the statistical limit of infinite volume. However, for the genuine continuum theory of gravity, the parameters of the lattice model should be further adjusted to reach the second order phase transition point, where the correlation length grows to infinity. The authors varied the gravitational constant, and they found the first order phase transition, similar to the one found in three-dimensional model, except in 4D the fluctuations are rather large at the transition point, so that this is close to the second order phase transition. The average curvature in cutoff units is large and positive in one phase (gravity), and small negative in another (antigravity). The authors studied the fractal geometry of both phases, using the heavy particle propagator to define the geodesic map, as well as with the old approach using the shortest lattice paths

  1. Assessment of turbulent flow effects on the vessel wall using four-dimensional flow MRI.

    Science.gov (United States)

    Ziegler, Magnus; Lantz, Jonas; Ebbers, Tino; Dyverfeldt, Petter

    2017-06-01

    To explore the use of MR-estimated turbulence quantities for the assessment of turbulent flow effects on the vessel wall. Numerical velocity data for two patient-derived models was obtained using computational fluid dynamics (CFD) for two physiological flow rates. The four-dimensional (4D) Flow MRI measurements were simulated at three different spatial resolutions and used to investigate the estimation of turbulent wall shear stress (tWSS) using the intravoxel standard deviation (IVSD) of velocity and turbulent kinetic energy (TKE) estimated near the vessel wall. Accurate estimation of tWSS using the IVSD is limited by the spatial resolution achievable with 4D Flow MRI. TKE, estimated near the wall, has a strong linear relationship to the tWSS (mean R 2  = 0.84). Near-wall TKE estimates from MR simulations have good agreement to CFD-derived ground truth (mean R 2  = 0.90). Maps of near-wall TKE have strong visual correspondence to tWSS. Near-wall estimation of TKE permits assessment of relative maps of tWSS, but direct estimation of tWSS is challenging due to limitations in spatial resolution. Assessment of tWSS and near-wall TKE may open new avenues for analysis of different pathologies. Magn Reson Med 77:2310-2319, 2017. © 2016 International Society for Magnetic Resonance in Medicine. © 2016 International Society for Magnetic Resonance in Medicine.

  2. Four-dimensional parameter estimation of plane waves using swarming intelligence

    International Nuclear Information System (INIS)

    Zaman Fawad; Munir Fahad; Khan Zafar Ullah; Qureshi Ijaz Mansoor

    2014-01-01

    This paper proposes an efficient approach for four-dimensional (4D) parameter estimation of plane waves impinging on a 2-L shape array. The 4D parameters include amplitude, frequency and the two-dimensional (2D) direction of arrival, namely, azimuth and elevation angles. The proposed approach is based on memetic computation, in which the global optimizer, particle swarm optimization is hybridized with a rapid local search technique, pattern search. For this purpose, a new multi-objective fitness function is used. This fitness function is the combination of mean square error and the correlation between the normalized desired and estimated vectors. The proposed hybrid scheme is not only compared with individual performances of particle swarm optimization and pattern search, but also with the performance of the hybrid genetic algorithm and that of the traditional approach. A large number of Monte—Carlo simulations are carried out to validate the performance of the proposed scheme. It gives promising results in terms of estimation accuracy, convergence rate, proximity effect and robustness against noise. (interdisciplinary physics and related areas of science and technology)

  3. Four-dimensional microscope- integrated optical coherence tomography to enhance visualization in glaucoma surgeries.

    Science.gov (United States)

    Pasricha, Neel Dave; Bhullar, Paramjit Kaur; Shieh, Christine; Viehland, Christian; Carrasco-Zevallos, Oscar Mijail; Keller, Brenton; Izatt, Joseph Adam; Toth, Cynthia Ann; Challa, Pratap; Kuo, Anthony Nanlin

    2017-01-01

    We report the first use of swept-source microscope-integrated optical coherence tomography (SS-MIOCT) capable of live four-dimensional (4D) (three-dimensional across time) imaging intraoperatively to directly visualize tube shunt placement and trabeculectomy surgeries in two patients with severe open-angle glaucoma and elevated intraocular pressure (IOP) that was not adequately managed by medical intervention or prior surgery. We performed tube shunt placement and trabeculectomy surgery and used SS-MIOCT to visualize and record surgical steps that benefitted from the enhanced visualization. In the case of tube shunt placement, SS-MIOCT successfully visualized the scleral tunneling, tube shunt positioning in the anterior chamber, and tube shunt suturing. For the trabeculectomy, SS-MIOCT successfully visualized the scleral flap creation, sclerotomy, and iridectomy. Postoperatively, both patients did well, with IOPs decreasing to the target goal. We found the benefit of SS-MIOCT was greatest in surgical steps requiring depth-based assessments. This technology has the potential to improve clinical outcomes.

  4. False vacuum decay in quantum mechanics and four dimensional scalar field theory

    Science.gov (United States)

    Bezuglov, Maxim

    2018-04-01

    When the Higgs boson was discovered in 2012 it was realized that electroweak vacuum may suffer a possible metastability on the Planck scale and can eventually decay. To understand this problem it is important to have reliable predictions for the vacuum decay rate within the framework of quantum field theory. For now, it can only be done at one loop level, which is apparently is not enough. The aim of this work is to develop a technique for the calculation of two and higher order radiative corrections to the false vacuum decay rate in the framework of four dimensional scalar quantum field theory and then apply it to the case of the Standard Model. To achieve this goal, we first start from the case of d=1 dimensional QFT i.e. quantum mechanics. We show that for some potentials two and three loop corrections can be very important and must be taken into account. Next, we use quantum mechanical example as a template for the general d=4 dimensional theory. In it we are concentrating on the calculations of bounce solution and corresponding Green function in so called thin wall approximation. The obtained Green function is then used as a main ingredient for the calculation of two loop radiative corrections to the false vacuum decay rate.

  5. Four-Dimensional Ultrafast Electron Microscopy: Insights into an Emerging Technique

    KAUST Repository

    Adhikari, Aniruddha

    2016-12-15

    Four-dimensional ultrafast electron microscopy (4D-UEM) is a novel analytical technique that aims to fulfill the long-held dream of researchers to investigate materials at extremely short spatial and temporal resolutions by integrating the excellent spatial resolution of electron microscopes with the temporal resolution of ultrafast femtosecond laser-based spectroscopy. The ingenious use of pulsed photoelectrons to probe surfaces and volumes of materials enables time-resolved snapshots of the dynamics to be captured in a way hitherto impossible by other conventional techniques. The flexibility of 4D-UEM lies in the fact that it can be used in both the scanning (S-UEM) and transmission (UEM) modes depending upon the type of electron microscope involved. While UEM can be employed to monitor elementary structural changes and phase transitions in samples using real-space mapping, diffraction, electron energy-loss spectroscopy, and tomography, S-UEM is well suited to map ultrafast dynamical events on materials surfaces in space and time. This review provides an overview of the unique features that distinguish these techniques and also illustrates the applications of both S-UEM and UEM to a multitude of problems relevant to materials science and chemistry.

  6. Two-dimensional topological field theories coupled to four-dimensional BF theory

    International Nuclear Information System (INIS)

    Montesinos, Merced; Perez, Alejandro

    2008-01-01

    Four-dimensional BF theory admits a natural coupling to extended sources supported on two-dimensional surfaces or string world sheets. Solutions of the theory are in one to one correspondence with solutions of Einstein equations with distributional matter (cosmic strings). We study new (topological field) theories that can be constructed by adding extra degrees of freedom to the two-dimensional world sheet. We show how two-dimensional Yang-Mills degrees of freedom can be added on the world sheet, producing in this way, an interactive (topological) theory of Yang-Mills fields with BF fields in four dimensions. We also show how a world sheet tetrad can be naturally added. As in the previous case the set of solutions of these theories are contained in the set of solutions of Einstein's equations if one allows distributional matter supported on two-dimensional surfaces. These theories are argued to be exactly quantizable. In the context of quantum gravity, one important motivation to study these models is to explore the possibility of constructing a background-independent quantum field theory where local degrees of freedom at low energies arise from global topological (world sheet) degrees of freedom at the fundamental level

  7. Outcome of four-dimensional stereotactic radiotherapy for centrally located lung tumors

    International Nuclear Information System (INIS)

    Nuyttens, Joost J.; Voort van Zyp, Noelle C. van der; Praag, John; Aluwini, Shafak; Klaveren, Rob J. van; Verhoef, Cornelis; Pattynama, Peter M.; Hoogeman, Mischa S.

    2012-01-01

    Purpose: To assess local control, overall survival, and toxicity of four-dimensional, risk-adapted stereotactic body radiotherapy (SBRT) delivered while tracking respiratory motion in patients with primary and metastatic lung cancer located in the central chest. Methods: Fifty-eight central lesions of 56 patients (39 with primary, 17 with metastatic tumors) were treated. Fifteen tumors located near the esophagus were treated with 6 fractions of 8 Gy. Other tumors were treated according to the following dose escalation scheme: 5 fractions of 9 Gy (n = 6), then 5 fractions of 10 Gy (n = 15), and finally 5 fractions of 12 Gy (n = 22). Results: Dose constraints for critical structures were generally achieved; in 21 patients the coverage of the PTV was reduced below 95% to protect adjacent organs at risk. At a median follow-up of 23 months, the actuarial 2-years local tumor control was 85% for tumors treated with a BED >100 Gy compared to 60% for tumors treated with a BED ⩽100 Gy. No grade 4 or 5 toxicity was observed. Acute grade 1–2 esophagitis was observed in 11% of patients. Conclusion: SBRT of central lung lesions can be safely delivered, with promising early tumor control in patients many of whom have severe comorbid conditions.

  8. Selected topics from recent NMR studies of organolithium compounds

    Directory of Open Access Journals (Sweden)

    Günther Harald

    1999-01-01

    Full Text Available After a short introduction to NMR spectroscopy of alkali and alkaline earth metals the review concentrates on NMR investigations of organolithium compounds. The isotopic fingerprint method, which rests on deuterium-induced isotope shifts for 6Li resonances, is introduced and exemplified with applications from the aggregation behavior of cyclopropyllithium systems and mixed aggregate formation between methyllithium and lithium salts. In the following chapter, one- and two-dimensional pulse experiments, both for homo- and for heteronuclear spin systems are discussed. Finally, the structural aspects associated with benzyllithium are outlined and the formation of polylithium systems by lithium reduction of biphenylenes is described.

  9. Detailed {sup 1}H and {sup 13}C NMR spectral data assignment for two dihydrobenzofuran neolignans

    Energy Technology Data Exchange (ETDEWEB)

    Medeiros, Talita C.T.; Dias, Herbert J.; Crotti, Antônio E.M., E-mail: millercrotti@ffclrp.usp.br [Universidade de São Paulo (USP), Ribeirão Preto, SP (Brazil). Faculdade de Filosofia, Ciências e Letras. Departamento de Química

    2016-07-01

    In this work we present a complete proton ({sup 1}H) and carbon 13 ({sup 13}C) nuclear magnetic resonance (NMR) spectral analysis of two synthetic dihydrofuran neolignans (±)-trans-dehydrodicoumarate dimethyl ester and (±)-trans-dehydrodiferulate dimethyl ester. Unequivocal assignments were achieved by 1 H NMR, proton decoupled {sup 13}C ({sup 13}C{"1H}) NMR spectra, gradient-selected correlation spectroscopy (gCOSY), J-resolved, gradient-selected heteronuclear multiple quantum coherence (gHMQC), gradient-selected heteronuclear multiple bond coherence (gHMBC) and nuclear Overhauser effect spectroscopy (NOESY) experiments. All hydrogen coupling constants were measured, clarifying all the hydrogen signals multiplicities. Computational methods were also used to simulate the {sup 1}H and {sup 13}C chemical shifts and showed good agreement with the trans configuration of the substituents at C{sub 7} and C{sub 8}. (author)

  10. Detailed 1H and 13C NMR spectral data assignment for two dihydrobenzofuran neolignans

    International Nuclear Information System (INIS)

    Medeiros, Talita C.T.; Dias, Herbert J.; Crotti, Antônio E.M.

    2016-01-01

    In this work we present a complete proton ( 1 H) and carbon 13 ( 13 C) nuclear magnetic resonance (NMR) spectral analysis of two synthetic dihydrofuran neolignans (±)-trans-dehydrodicoumarate dimethyl ester and (±)-trans-dehydrodiferulate dimethyl ester. Unequivocal assignments were achieved by 1 H NMR, proton decoupled 13 C ( 13 C{ 1 H}) NMR spectra, gradient-selected correlation spectroscopy (gCOSY), J-resolved, gradient-selected heteronuclear multiple quantum coherence (gHMQC), gradient-selected heteronuclear multiple bond coherence (gHMBC) and nuclear Overhauser effect spectroscopy (NOESY) experiments. All hydrogen coupling constants were measured, clarifying all the hydrogen signals multiplicities. Computational methods were also used to simulate the 1 H and 13 C chemical shifts and showed good agreement with the trans configuration of the substituents at C 7 and C 8 . (author)

  11. New strategy for stable-isotope-aided, multidimensional NMR spectroscopy of DNA oligomers

    Energy Technology Data Exchange (ETDEWEB)

    Ono, Okira; Tate, Shin-Ichi; Kainosho, Masatsune [Tokyo Metropolitan Univ., Tokyo (Japan)

    1994-12-01

    Nuclear Magnetic Resonance (NMR) is the most efficient method for determining the solution structures of biomolecules. By applying multidimensional heteronuclear NMR techniques to {sup 13}C/{sup 15}N-labeled proteins, we can determine the solution structures of proteins with molecular mass of 20 to 30kDa at an accuracy similar to that of x-ray crystallography. Improvements in NMR instrumentation and techniques as well as the development of protein engineering methods for labeling proteins have rapidly advanced multidimensional heteronuclear NMR of proteins. In contrast, multidimensional heteronuclear NMR studies of nucleic acids is less advanced because there were no efficient methods for preparing large amounts of labeled DNA/RNA oligomers. In this report, we focused on the chemical synthesis of DNA oligomers labeled at specific residue(s). RNA oligomers with specific labels, which are difficult to synthesize by the enzyme method, can be synthesized by the chemical method. The specific labels are useful for conformational analysis of larger molecules such as protein-nucleic acid complexes.

  12. A priori motion models for four-dimensional reconstruction in gated cardiac SPECT

    International Nuclear Information System (INIS)

    Lalush, D.S.; Tsui, B.M.W.; Cui, Lin

    1996-01-01

    We investigate the benefit of incorporating a priori assumptions about cardiac motion in a fully four-dimensional (4D) reconstruction algorithm for gated cardiac SPECT. Previous work has shown that non-motion-specific 4D Gibbs priors enforcing smoothing in time and space can control noise while preserving resolution. In this paper, we evaluate methods for incorporating known heart motion in the Gibbs prior model. The new model is derived by assigning motion vectors to each 4D voxel, defining the movement of that volume of activity into the neighboring time frames. Weights for the Gibbs cliques are computed based on these open-quotes most likelyclose quotes motion vectors. To evaluate, we employ the mathematical cardiac-torso (MCAT) phantom with a new dynamic heart model that simulates the beating and twisting motion of the heart. Sixteen realistically-simulated gated datasets were generated, with noise simulated to emulate a real Tl-201 gated SPECT study. Reconstructions were performed using several different reconstruction algorithms, all modeling nonuniform attenuation and three-dimensional detector response. These include ML-EM with 4D filtering, 4D MAP-EM without prior motion assumption, and 4D MAP-EM with prior motion assumptions. The prior motion assumptions included both the correct motion model and incorrect models. Results show that reconstructions using the 4D prior model can smooth noise and preserve time-domain resolution more effectively than 4D linear filters. We conclude that modeling of motion in 4D reconstruction algorithms can be a powerful tool for smoothing noise and preserving temporal resolution in gated cardiac studies

  13. Evaluating four-dimensional time-lapse electrical resistivity tomography for monitoring DNAPL source zone remediation.

    Science.gov (United States)

    Power, Christopher; Gerhard, Jason I; Karaoulis, Marios; Tsourlos, Panagiotis; Giannopoulos, Antonios

    2014-07-01

    Practical, non-invasive tools do not currently exist for mapping the remediation of dense non-aqueous phase liquids (DNAPLs). Electrical resistivity tomography (ERT) exhibits significant potential but has not yet become a practitioner's tool due to challenges in interpreting the survey results at real sites. This study explores the effectiveness of recently developed four-dimensional (4D, i.e., 3D space plus time) time-lapse surface ERT to monitor DNAPL source zone remediation. A laboratory experiment demonstrated the approach for mapping a changing NAPL distribution over time. A recently developed DNAPL-ERT numerical model was then employed to independently simulate the experiment, providing confidence that the DNAPL-ERT model is a reliable tool for simulating real systems. The numerical model was then used to evaluate the potential for this approach at the field scale. Four DNAPL source zones, exhibiting a range of complexity, were initially simulated, followed by modeled time-lapse ERT monitoring of complete DNAPL remediation by enhanced dissolution. 4D ERT inversion provided estimates of the regions of the source zone experiencing mass reduction with time. Results show that 4D time-lapse ERT has significant potential to map both the outline and the center of mass of the evolving treated portion of the source zone to within a few meters in each direction. In addition, the technique can provide a reasonable, albeit conservative, estimate of the DNAPL volume remediated with time: 25% underestimation in the upper 2m and up to 50% underestimation at late time between 2 and 4m depth. The technique is less reliable for identifying cleanup of DNAPL stringers outside the main DNAPL body. Overall, this study demonstrates that 4D time-lapse ERT has potential for mapping where and how quickly DNAPL mass changes in real time during site remediation. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Determination of Respiratory Motion for Distal Esophagus Cancer Using Four-Dimensional Computed Tomography

    International Nuclear Information System (INIS)

    Yaremko, Brian P.; Guerrero, Thomas M.; McAleer, Mary F.; Bucci, M. Kara; Noyola-Martinez, Josue M.S.; Nguyen, Linda T. C.; Balter, Peter A.; Guerra, Rudy; Komaki, Ritsuko; Liao Zhongxing

    2008-01-01

    Purpose: To investigate the motion characteristics of distal esophagus cancer primary tumors using four-dimensional computed tomography (4D CT). Methods and Materials: Thirty-one consecutive patients treated for esophagus cancer who received respiratory-gated 4D CT imaging for treatment planning were selected. Deformable image registration was used to map the full expiratory motion gross tumor volume (GTV) to the full-inspiratory CT image, allowing quantitative assessment of each voxel's displacement. These displacements were correlated with patient tumor and respiratory characteristics. Results: The mean (SE) tidal volume was 608 (73) mL. The mean GTV volume was 64.3 (10.7) mL on expiration and 64.1 (10.7) mL on inspiration (no significant difference). The mean tumor motion in the x-direction was 0.13 (0.006) cm (average of absolute values), in the y-direction 0.23 (0.01) cm (anteriorly), and in the z-direction 0.71 (0.02) cm (inferiorly). Tumor motion correlated with tidal volume. Comparison of tumor motion above vs. below the diaphragm was significant for the average net displacement (p = 0.014), motion below the diaphragm was greater than above. From the cumulative distribution 95% of the tumors moved less than 0.80 cm radially and 1.75 cm inferiorly. Conclusions: Primary esophagus tumor motion was evaluated with 4D CT. According to the results of this study, when 4D CT is not available, a radial margin of 0.8 cm and axial margin of ±1.8 cm would provide tumor motion coverage for 95% of the cases in our study population

  15. Stable de Sitter vacua in four-dimensional supergravity originating from five dimensions

    International Nuclear Information System (INIS)

    Oegetbil, O.

    2008-01-01

    The five-dimensional stable de Sitter ground states in N=2 supergravity obtained by gauging SO(1,1) symmetry of the real symmetric scalar manifold (in particular, a generic Jordan family manifold of the vector multiplets) simultaneously with a subgroup R s of the R-symmetry group descend to four-dimensional de Sitter ground states under certain conditions. First, the holomorphic section in four dimensions has to be chosen carefully by using the symplectic freedom in four dimensions; second, a group contraction is necessary to bring the potential into a desired form. Under these conditions, stable de Sitter vacua can be obtained in dimensionally reduced theories (from 5D to 4D) if the semidirect product of SO(1,1) with R (1,1) together with a simultaneous R s is gauged. We review the stable de Sitter vacua in four dimensions found in earlier literature for N=2 Yang-Mills Einstein supergravity with the SO(2,1)xR s gauge group in a symplectic basis that comes naturally after dimensional reduction. Although this particular gauge group does not descend directly from five dimensions, we show that its contraction does. Hence, two different theories overlap in certain limits. Examples of stable de Sitter vacua are given for the cases: (i) R s =U(1) R , (ii) R s =SU(2) R , and (iii) N=2 Yang-Mills/Einstein supergravity theory coupled to a universal hypermultiplet. We conclude with a discussion regarding the extension of our results to supergravity theories with more general homogeneous scalar manifolds.

  16. Four-dimensional computed tomographic analysis of esophageal mobility during normal respiration

    International Nuclear Information System (INIS)

    Dieleman, Edith; Senan, Suresh; Vincent, Andrew; Lagerwaard, Frank J.; Slotman, Ben J.; Soernsen de Koste, John R. van

    2007-01-01

    Background: Chemo-radiotherapy for thoracic tumors can result in high-grade radiation esophagitis. Treatment planning to reduce esophageal irradiation requires organ motion to be accounted for. In this study, esophageal mobility was assessed using four-dimensional computed tomography (4DCT). Methods and Materials: Thoracic 4DCT scans were acquired on a 16-slice CT scanner in 29 patients. The outer esophageal wall was contoured in two extreme phases of respiration in 9 patients with nonesophageal malignancies. The displacement of the center of contour was measured at 2-cm intervals. In 20 additional patients with Stage I lung cancer, the esophagus was contoured in all 10 phases of each 4DCT at five defined anatomic levels. Both approaches were then applied to 4DCT scans of 4 patients who each had two repeat scans performed. A linear mixed effects model was constructed with fixed effects: measurement direction, measurement type, and measurement location along the cranio-caudal axis. Results: Measurement location and direction were significant descriptive parameters (Wald F-tests, p < 0.001), and the interaction term between the two was significant (p = 0.02). Medio-lateral mobility exceeded dorso-ventral mobility in the lower half of the esophagus but was of a similar magnitude in the upper half. Margins that would have incorporated all movement in medio-lateral and dorso-ventral directions were 5 mm proximally, 7 mm and 6 mm respectively in the mid-esophagus, and 9 mm and 8 mm respectively in the distal esophagus. Conclusions: The distal esophagus shows more mobility. Margins for mobility that can encompass all movement were derived for use in treatment planning, particularly for stereotactic radiotherapy

  17. Conceptual formulation on four-dimensional inverse planning for intensity modulated radiation therapy

    International Nuclear Information System (INIS)

    Lee, Louis; Ma Yunzhi; Xing Lei; Ye Yinyu

    2009-01-01

    Four-dimensional computed tomography (4DCT) offers an extra dimension of 'time' on the three-dimensional patient model with which we can incorporate target motion in radiation treatment (RT) planning and delivery in various ways such as in the concept of internal target volume, in gated treatment or in target tracking. However, for all these methodologies, different phases are essentially considered as non-interconnected independent phases for the purpose of optimization, in other words, the 'time' dimension has yet to be incorporated explicitly in the optimization algorithm and fully exploited. In this note, we have formulated a new 4D inverse planning technique that treats all the phases in the 4DCT as one single entity in the optimization. The optimization is formulated as a quadratic problem for disciplined convex programming that enables the problem to be analyzed and solved efficiently. In the proof-of-principle examples illustrated, we show that the temporal information of the spatial relation of the target and organs at risk could be 'exchanged' amongst different phases so that an appropriate weighting of dose deposition could be allocated to each phase, thus enabling a treatment with a tight target margin and a full duty cycle otherwise not achievable by either of the aforementioned methodologies. Yet there are practical issues to be solved in the 4D RT planning and delivery. The 4D concept in the optimization we have formulated here does provide insight on how the 'time' dimension can be exploited in the 4D optimization process. (note)

  18. Novel Assessment of Renal Motion in Children as Measured via Four-Dimensional Computed Tomography

    International Nuclear Information System (INIS)

    Pai Panandiker, Atmaram S.; Sharma, Shelly; Naik, Mihir H.; Wu, Shengjie; Hua, Chiaho; Beltran, Chris; Krasin, Matthew J.; Merchant, Thomas E.

    2012-01-01

    Objectives: Abdominal intensity-modulated radiation therapy and proton therapy require quantification of target and organ motion to optimize localization and treatment. Although addressed in adults, there is no available literature on this issue in pediatric patients. We assessed physiologic renal motion in pediatric patients. Methods and Materials: Twenty free-breathing pediatric patients at a median age of 8 years (range, 2–18 years) with intra-abdominal tumors underwent computed tomography simulation and four-dimensional computed tomography acquisition (slice thickness, 3 mm). Kidneys and diaphragms were contoured during eight phases of respiration to estimate center-of-mass motion. We quantified center of kidney mass mobility vectors in three dimensions: anteroposterior (AP), mediolateral (ML), and superoinferior (SI). Results: Kidney motion decreases linearly with decreasing age and height. The 95% confidence interval for the averaged minima and maxima of renal motion in children younger than 9 years was 5–9 mm in the ML direction, 4–11 mm in the AP direction, and 12–25 mm in the SI dimension for both kidneys. In children older than 9 years, the same confidence interval reveals a widening range of motion that was 5–16 mm in the ML direction, 6–17 mm in the AP direction, and 21–52 mm in the SI direction. Although not statistically significant, renal motion correlated with diaphragm motion in older patients. The correlation between diaphragm motion and body mass index was borderline (r = 0.52, p = 0.0816) in younger patients. Conclusions: Renal motion is age and height dependent. Measuring diaphragmatic motion alone does not reliably quantify pediatric renal motion. Renal motion in young children ranges from 5 to 25 mm in orientation-specific directions. The vectors of motion range from 5 to 52 mm in older children. These preliminary data represent novel analyses of pediatric intra-abdominal organ motion.

  19. Four-dimensional cone beam CT with adaptive gantry rotation and adaptive data sampling

    International Nuclear Information System (INIS)

    Lu Jun; Guerrero, Thomas M.; Munro, Peter; Jeung, Andrew; Chi, P.-C. M.; Balter, Peter; Zhu, X. Ronald; Mohan, Radhe; Pan Tinsu

    2007-01-01

    We have developed a new four-dimensional cone beam CT (4D-CBCT) on a Varian image-guided radiation therapy system, which has radiation therapy treatment and cone beam CT imaging capabilities. We adapted the speed of gantry rotation time of the CBCT to the average breath cycle of the patient to maintain the same level of image quality and adjusted the data sampling frequency to keep a similar level of radiation exposure to the patient. Our design utilized the real-time positioning and monitoring system to record the respiratory signal of the patient during the acquisition of the CBCT data. We used the full-fan bowtie filter during data acquisition, acquired the projection data over 200 deg of gantry rotation, and reconstructed the images with a half-scan cone beam reconstruction. The scan time for a 200-deg gantry rotation per patient ranged from 3.3 to 6.6 min for the average breath cycle of 3-6 s. The radiation dose of the 4D-CBCT was about 1-2 times the radiation dose of the 4D-CT on a multislice CT scanner. We evaluated the 4D-CBCT in scanning, data processing and image quality with phantom studies. We demonstrated the clinical applicability of the 4D-CBCT and compared the 4D-CBCT and the 4D-CT scans in four patient studies. The contrast-to-noise ratio of the 4D-CT was 2.8-3.5 times of the contrast-to-noise ratio of the 4D-CBCT in the four patient studies

  20. Four-Dimensional (4D) Printing: Applying Soft Adaptive Materials to Additive Manufacturing

    Science.gov (United States)

    Li, Zibiao; Loh, Xian Jun

    Four-dimensional (4D) printing is an up-and-coming technology for the creation of dynamic devices which have shape changing capabilities or on-demand capabilities over time. Through the printing of adaptive 3D structures, the concept of 4D printing can be realized. Modern manufacturing primarily utilizes direct assembly techniques, limiting the possibility of error correction or instant modification of a structure. Self-building, programmable physical materials are interesting for the automatic and remote construction of structures. Adaptive materials are programmable physical or biological materials which possess shape changing properties or can be made to have simple logic responses. There is immense potential in having disorganized fragments form an ordered construct through physical interactions. However, these are currently limited to only self-assembly at the smallest scale, typically at the nanoscale. The answer to customizable macro-structures is in additive manufacturing, or 3D printing. 3D printing is a 30 years old technology which is beginning to be widely used by consumers. However, the main gripes about this technology are that it is too inefficient, inaccessible, and slow. Cost is also a significant factor in the adoption of this technology. 3D printing has the potential to transform and disrupt the manufacturing landscape as well as our lives. 4D printing seeks to use multi-functional materials in 3D printing so that the printed structure has multiple response capabilities and able to self-assemble on the macroscale. In this paper, we will analyze the early promise of this technology as well as to highlight potential challenges that adopters could face. The primary focus will be to have a look at the application of materials to 3D printing and to show how these materials can be tailored to create responsive customized 4D structures.

  1. Muon borehole detector development for use in four-dimensional tomographic density monitoring

    Science.gov (United States)

    Flygare, Joshua

    The increase of CO2 concentrations in the atmosphere and the correlated temperature rise has initiated research into methods of carbon sequestration. One promising possibility is to store CO2 in subsurface reservoirs of porous rock. After injection, the monitoring of the injected CO2 is of paramount importance because the CO2 plume, if escaped, poses health and environmental risks. Traditionally, seismic reflection methods are the chosen method of determining changes in the reservoir density due to CO2 injection, but this is expensive and not continuous. A potential and promising alternative is to use cosmic muon tomography to determine density changes in the reservoir over a period of time. The work I have completed was the development of a muon detector that will be capable of being deployed in boreholes and perform long-term tomography of the reservoir of interest. The detector has the required dimensions, an angular resolution of approximately 2 degrees, and is robust enough to survive the caustic nature of the fluids in boreholes, as well as temperature and pressure fluctuations. The detector design is based on polystyrene scintillating rods arrayed in alternating layers. The layers, as arranged, can provide four-dimensional (4D) tomographic data to detect small changes in density at depths up to approximately 2 kilometers. Geant4, a Monte Carlo simulation code, was used to develop and optimize the detector design. Additionally, I developed a method of determining the muon flux at depth, including CO2 saturation changes in subsurface reservoirs. Preliminary experiments were performed at Pacific Northwest National Laboratory. This thesis will show the simulations I performed to determine the angular resolution and background discrimination required of the detector, the experiments to determine light transport through the polystyrene scintillating rods and fibers, and the method developed to predict muon flux changes at depth expected after injection.

  2. Novel Assessment of Renal Motion in Children as Measured via Four-Dimensional Computed Tomography

    Energy Technology Data Exchange (ETDEWEB)

    Pai Panandiker, Atmaram S., E-mail: atmaram.pai-panandiker@stjude.org [Department of Radiological Sciences, St. Jude Children' s Research Hospital, Memphis, TN (United States); Sharma, Shelly; Naik, Mihir H. [Department of Radiological Sciences, St. Jude Children' s Research Hospital, Memphis, TN (United States); Wu, Shengjie [Department of Biostatistics, St. Jude Children' s Research Hospital, Memphis, TN (United States); Hua, Chiaho; Beltran, Chris; Krasin, Matthew J.; Merchant, Thomas E. [Department of Radiological Sciences, St. Jude Children' s Research Hospital, Memphis, TN (United States)

    2012-04-01

    Objectives: Abdominal intensity-modulated radiation therapy and proton therapy require quantification of target and organ motion to optimize localization and treatment. Although addressed in adults, there is no available literature on this issue in pediatric patients. We assessed physiologic renal motion in pediatric patients. Methods and Materials: Twenty free-breathing pediatric patients at a median age of 8 years (range, 2-18 years) with intra-abdominal tumors underwent computed tomography simulation and four-dimensional computed tomography acquisition (slice thickness, 3 mm). Kidneys and diaphragms were contoured during eight phases of respiration to estimate center-of-mass motion. We quantified center of kidney mass mobility vectors in three dimensions: anteroposterior (AP), mediolateral (ML), and superoinferior (SI). Results: Kidney motion decreases linearly with decreasing age and height. The 95% confidence interval for the averaged minima and maxima of renal motion in children younger than 9 years was 5-9 mm in the ML direction, 4-11 mm in the AP direction, and 12-25 mm in the SI dimension for both kidneys. In children older than 9 years, the same confidence interval reveals a widening range of motion that was 5-16 mm in the ML direction, 6-17 mm in the AP direction, and 21-52 mm in the SI direction. Although not statistically significant, renal motion correlated with diaphragm motion in older patients. The correlation between diaphragm motion and body mass index was borderline (r = 0.52, p = 0.0816) in younger patients. Conclusions: Renal motion is age and height dependent. Measuring diaphragmatic motion alone does not reliably quantify pediatric renal motion. Renal motion in young children ranges from 5 to 25 mm in orientation-specific directions. The vectors of motion range from 5 to 52 mm in older children. These preliminary data represent novel analyses of pediatric intra-abdominal organ motion.

  3. Definition of internal target volume and domestric study for hepatocellular carcinoma using four-dimensional CT

    International Nuclear Information System (INIS)

    Xi Mian; Liu Mengzhong; Deng Xiaowu; Zhang Li; Huang Xiaoyan; Cai Ling

    2009-01-01

    Objective: To define individualized internal target volume (ITV) for hepatocellular carcinoma using four-dimensional (4D) CT, and to compare the differences in target volume definition and dose distribution among 3D, 4D and respiratory-gated plans. Methods: 4DCT scanning was obtained for 12 patients with hepatocellular. Gross tumor volume (GTV), clinical target volume (CTV) and normal tissues were contoured on all 10 respiratory phases of 4DCT images. The 3D, 4D and gated treatment plans were prepared for each patient using three different planning target volumes (PTVs): 1) PTV 3D was derived from a single CTV plus conventional margins; 2) PTV 4D was derived from ITV 4D , which encompassed all 10 CTVs plus setup margins (SMs); 3) PT Gating was derived from ITV Gating , which encompassed 3 CTVs within gating-window at end-expiration plus SMs. The PTV volume and dose distribution were compared among different plans. Results: The PTV3D was the largest in all 12 patients, but still missed partial target volume in 5 patients when comparing with PTV4D. Both the 4D plans and the gated plans spared more normal tissues than the 3D plans, especially the liver. Without increasing normal tissue dose, the 4D plans allowed for increasing the calculated dose from (50.8 ± 2.0) Gy (3D plans) to (54.7 ± 3.3) Gy, and the gated plans could further increase the dose to (58.0 ± 3.9) Gy. Conclusions: The 4DCT-based plans can ensure optimal target coverage with less irradiation of normal tissues and allow dose escalation when compared with 3D plans. Respiratory gated radiotherapy can further reduce the target volumes to spare more surrounding tissues, especially for patients with large extent of respiratory mobility. (authors)

  4. Defining internal target volume (ITV) for hepatocellular carcinoma using four-dimensional CT

    International Nuclear Information System (INIS)

    X, Mian; Liu Mengzhong; Deng Xiaowu; Zhang Li; Huang Xiaoyan; Liu Hui; Li Qiaoqiao; Hu Yonghong; Cai Ling; Cui Nianji

    2007-01-01

    Background and purpose: To define individualized internal target volume (ITV) for hepatocellular carcinoma using four-dimensional computed tomography (4DCT). Materials and methods: Gross tumor volumes (GTVs) and clinical target volumes (CTVs) were contoured on all 10 respiratory phases of 4DCT scans in 10 patients with hepatocellular carcinoma. The 3D and 4D treatment plans were performed for each patient using two different planning target volumes (PTVs): (1) PTV 3D was derived from a single CTV plus conventional margins; (2) PTV 4D was derived from ITV 4D , which encompassed all 10 CTVs plus setup margins (SMs). The volumes of PTVs and dose distribution were compared between the two plans. Results: The average PTV volume of the 4D plans (328.4 ± 152.2 cm 3 ) was less than 3D plans (407.0 ± 165.6 cm 3 ). The 4D plans spared more surrounding normal tissues than 3D plans, especially normal liver. Compared with 3D plans, the mean dose to normal liver (MDTNL) decreased from 22.7 to 20.3 Gy. Without increasing the normal tissue complication probability (NTCP), the 4D plans allowed for increasing the calculated dose from 50.4 ± 1.3 to 54.2 ± 2.6 Gy, an average increase of 7.5% (range 4.0-16.0%). Conclusions: The conventional 3D plans can result in geometric miss and include excess normal tissues. The 4DCT-based plans can reduce the target volumes to spare more normal tissues and allow dose escalation compared with 3D plans

  5. Improving left ventricular segmentation in four-dimensional flow MRI using intramodality image registration for cardiac blood flow analysis.

    Science.gov (United States)

    Gupta, Vikas; Bustamante, Mariana; Fredriksson, Alexandru; Carlhäll, Carl-Johan; Ebbers, Tino

    2018-01-01

    Assessment of blood flow in the left ventricle using four-dimensional flow MRI requires accurate left ventricle segmentation that is often hampered by the low contrast between blood and the myocardium. The purpose of this work is to improve left-ventricular segmentation in four-dimensional flow MRI for reliable blood flow analysis. The left ventricle segmentations are first obtained using morphological cine-MRI with better in-plane resolution and contrast, and then aligned to four-dimensional flow MRI data. This alignment is, however, not trivial due to inter-slice misalignment errors caused by patient motion and respiratory drift during breath-hold based cine-MRI acquisition. A robust image registration based framework is proposed to mitigate such errors automatically. Data from 20 subjects, including healthy volunteers and patients, was used to evaluate its geometric accuracy and impact on blood flow analysis. High spatial correspondence was observed between manually and automatically aligned segmentations, and the improvements in alignment compared to uncorrected segmentations were significant (P  0.05). Our results demonstrate the efficacy of the proposed approach in improving left-ventricular segmentation in four-dimensional flow MRI, and its potential for reliable blood flow analysis. Magn Reson Med 79:554-560, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

  6. Synthesis and investigation of new heteronuclear [Zn-La] coordination compounds based on unsaturated lanthanum complex with N,N'-tetraethyl-N''-trichloacetylphosphortriamide

    International Nuclear Information System (INIS)

    Amyirkhanov, O.V.; Sliva, T.Yu.; Moroz, O.V.; Trush, Je.A.; Frits'kij, Yi.O.

    2011-01-01

    New heteronuclear [Zn-La] coordination compounds, perspective luminescent materials, with general formulas [Zn(Ve)La(X) 2 (Ac)] ({Zn-La;Ve;X}) and [Zn(Vp)La(X) 2 (Ac)] ({Zn-La;Vp;X}) have been synthesized HX=CCl 3 C(O)NHP(O)[N(C 2 H 5 ) 2 ] 2 - N,N'-tetraethyl-N''-trichloracetylphosphortriamide, H 2 Ve and H 2 Vp are products of the condensation of 1,2-diaminoethane and 1,3-diaminopropane with o-vanillin, respectively). The composition of [Zn-La] complexes has been determined, and the coordination mode of a phosphorylated ligand has been suggested by element analysis, IR- and 1 H, 31 P NMR-spectroscopy.

  7. A method for the reconstruction of four-dimensional synchronized CT scans acquired during free breathing

    International Nuclear Information System (INIS)

    Low, Daniel A.; Nystrom, Michelle; Kalinin, Eugene; Parikh, Parag; Dempsey, James F.; Bradley, Jeffrey D.; Mutic, Sasa; Wahab, Sasha H.; Islam, Tareque; Christensen, Gary; Politte, David G.; Whiting, Bruce R.

    2003-01-01

    Breathing motion is a significant source of error in radiotherapy treatment planning for the thorax and upper abdomen. Accounting for breathing motion has a profound effect on the size of conformal radiation portals employed in these sites. Breathing motion also causes artifacts and distortions in treatment planning computed tomography (CT) scans acquired during free breathing and also causes a breakdown of the assumption of the superposition of radiation portals in intensity-modulated radiation therapy, possibly leading to significant dose delivery errors. Proposed voluntary and involuntary breath-hold techniques have the potential for reducing or eliminating the effects of breathing motion, however, they are limited in practice, by the fact that many lung cancer patients cannot tolerate holding their breath. We present an alternative solution to accounting for breathing motion in radiotherapy treatment planning, where multislice CT scans are collected simultaneously with digital spirometry over many free breathing cycles to create a four-dimensional (4-D) image set, where tidal lung volume is the additional dimension. An analysis of this 4-D data leads to methods for digital-spirometry, based elimination or accounting of breathing motion artifacts in radiotherapy treatment planning for free breathing patients. The 4-D image set is generated by sorting free-breathing multislice CT scans according to user-defined tidal-volume bins. A multislice CT scanner is operated in the cine mode, acquiring 15 scans per couch position, while the patient undergoes simultaneous digital-spirometry measurements. The spirometry is used to retrospectively sort the CT scans by their correlated tidal lung volume within the patient's normal breathing cycle. This method has been prototyped using data from three lung cancer patients. The actual tidal lung volumes agreed with the specified bin volumes within standard deviations ranging between 22 and 33 cm 3 . An analysis of sagittal and

  8. Four-dimensional ultrasonography of the fetal heart with spatiotemporal image correlation.

    Science.gov (United States)

    Gonçalves, Luís F; Lee, Wesley; Chaiworapongsa, Tinnakorn; Espinoza, Jimmy; Schoen, Mary Lou; Falkensammer, Peter; Treadwell, Marjorie; Romero, Roberto

    2003-12-01

    This study was undertaken to describe a new technique for the examination of the fetal heart using four-dimensional ultrasonography with spatiotemporal image correlation (STIC). Volume data sets of the fetal heart were acquired with a new cardiac gating technique (STIC), which uses automated transverse and longitudinal sweeps of the anterior chest wall. These volumes were obtained from 69 fetuses: 35 normal, 16 with congenital anomalies not affecting the cardiovascular system, and 18 with cardiac abnormalities. Dynamic multiplanar slicing and surface rendering of cardiac structures were performed. To illustrate the STIC technique, two representative volumes from a normal fetus were compared with volumes obtained from fetuses with the following congenital heart anomalies: atrioventricular septal defect, tricuspid stenosis, tricuspid atresia, and interrupted inferior vena cava with abnormal venous drainage. Volume datasets obtained with a transverse sweep were utilized to demonstrate the cardiac chambers, moderator band, interatrial and interventricular septae, atrioventricular valves, pulmonary veins, and outflow tracts. With the use of a reference dot to navigate the four-chamber view, intracardiac structures could be simultaneously studied in three orthogonal planes. The same volume dataset was used for surface rendering of the atrioventricular valves. The aortic and ductal arches were best visualized when the original plane of acquisition was sagittal. Volumes could be interactively manipulated to simultaneously visualize both outflow tracts, in addition to the aortic and ductal arches. Novel views of specific structures were generated. For example, the location and extent of a ventricular septal defect was imaged in a sagittal view of the interventricular septum. Furthermore, surface-rendered images of the atrioventricular valves were employed to distinguish between normal and pathologic conditions. Representative video clips were posted on the Journal's Web

  9. Four dimensional digital tomosynthesis using on-board imager for the verification of respiratory motion.

    Directory of Open Access Journals (Sweden)

    Justin C Park

    Full Text Available PURPOSE: To evaluate respiratory motion of a patient by generating four-dimensional digital tomosynthesis (4D DTS, extracting respiratory signal from patients' on-board projection data, and ensuring the feasibility of 4D DTS as a localization tool for the targets which have respiratory movement. METHODS AND MATERIALS: Four patients with lung and liver cancer were included to verify the feasibility of 4D-DTS with an on-board imager. CBCT acquisition (650-670 projections was used to reconstruct 4D DTS images and the breath signal of the patients was generated by extracting the motion of diaphragm during data acquisition. Based on the extracted signal, the projection data was divided into four phases: peak-exhale phase, mid-inhale phase, peak-inhale phase, and mid-exhale phase. The binned projection data was then used to generate 4D DTS, where the total scan angle was assigned as ±22.5° from rotation center, centered on 0° and 180° for coronal "half-fan" 4D DTS, and 90° and 270° for sagittal "half-fan" 4D DTS. The result was then compared with 4D CBCT which we have also generated with the same phase distribution. RESULTS: The motion of the diaphragm was evident from the 4D DTS results for peak-exhale, mid-inhale, peak-inhale and mid-exhale phase assignment which was absent in 3D DTS. Compared to the result of 4D CBCT, the view aliasing effect due to arbitrary angle reconstruction was less severe. In addition, the severity of metal artifacts, the image distortion due to presence of metal, was less than that of the 4D CBCT results. CONCLUSION: We have implemented on-board 4D DTS on patients data to visualize the movement of anatomy due to respiratory motion. The results indicate that 4D-DTS could be a promising alternative to 4D CBCT for acquiring the respiratory motion of internal organs just prior to radiotherapy treatment.

  10. Immobilization of (dd)heteronuclear hexacyanoferrates(II) in a gelatin matrix

    International Nuclear Information System (INIS)

    Mikhajlov, O.V.

    2008-01-01

    Data pertinent to potentiality of preparing salts of (dd)heteronuclear hexacyanoferrates(II) with(M 1 ) II and (M 2 ) II (M 1 , M 2 = Mn, Co, Ni, Cu, Zn, Cd) as a result of contact between M 1 2 [Fe(CN) 6 ] immobilized in a gelatin matrix and aqueous solutions of metal chlorides have been systematized and summarized. The decisive role of the gelatin matrix, performing the function of an organizing system in formation of (dd)heteronuclear hexacyanoferrates(II) of metals, has been pointed out [ru

  11. T2-weighted four dimensional magnetic resonance imaging with result-driven phase sorting

    International Nuclear Information System (INIS)

    Liu, Yilin; Yin, Fang-Fang; Cai, Jing; Czito, Brian G.; Bashir, Mustafa R.

    2015-01-01

    Purpose: T2-weighted MRI provides excellent tumor-to-tissue contrast for target volume delineation in radiation therapy treatment planning. This study aims at developing a novel T2-weighted retrospective four dimensional magnetic resonance imaging (4D-MRI) phase sorting technique for imaging organ/tumor respiratory motion. Methods: A 2D fast T2-weighted half-Fourier acquisition single-shot turbo spin-echo MR sequence was used for image acquisition of 4D-MRI, with a frame rate of 2–3 frames/s. Respiratory motion was measured using an external breathing monitoring device. A phase sorting method was developed to sort the images by their corresponding respiratory phases. Besides, a result-driven strategy was applied to effectively utilize redundant images in the case when multiple images were allocated to a bin. This strategy, selecting the image with minimal amplitude error, will generate the most representative 4D-MRI. Since we are using a different image acquisition mode for 4D imaging (the sequential image acquisition scheme) with the conventionally used cine or helical image acquisition scheme, the 4D dataset sufficient condition was not obviously and directly predictable. An important challenge of the proposed technique was to determine the number of repeated scans (N_R) required to obtain sufficient phase information at each slice position. To tackle this challenge, the authors first conducted computer simulations using real-time position management respiratory signals of the 29 cancer patients under an IRB-approved retrospective study to derive the relationships between N_R and the following factors: number of slices (N_S), number of 4D-MRI respiratory bins (N_B), and starting phase at image acquisition (P_0). To validate the authors’ technique, 4D-MRI acquisition and reconstruction were simulated on a 4D digital extended cardiac-torso (XCAT) human phantom using simulation derived parameters. Twelve healthy volunteers were involved in an IRB-approved study

  12. Four dimensional magnetic resonance imaging with retrospective k-space reordering: A feasibility study

    International Nuclear Information System (INIS)

    Liu, Yilin; Yin, Fang-Fang; Cai, Jing; Chen, Nan-kuei; Chu, Mei-Lan

    2015-01-01

    Purpose: Current four dimensional magnetic resonance imaging (4D-MRI) techniques lack sufficient temporal/spatial resolution and consistent tumor contrast. To overcome these limitations, this study presents the development and initial evaluation of a new strategy for 4D-MRI which is based on retrospective k-space reordering. Methods: We simulated a k-space reordered 4D-MRI on a 4D digital extended cardiac-torso (XCAT) human phantom. A 2D echo planar imaging MRI sequence [frame rate (F) = 0.448 Hz; image resolution (R) = 256 × 256; number of k-space segments (N KS ) = 4] with sequential image acquisition mode was assumed for the simulation. Image quality of the simulated “4D-MRI” acquired from the XCAT phantom was qualitatively evaluated, and tumor motion trajectories were compared to input signals. In particular, mean absolute amplitude differences (D) and cross correlation coefficients (CC) were calculated. Furthermore, to evaluate the data sufficient condition for the new 4D-MRI technique, a comprehensive simulation study was performed using 30 cancer patients’ respiratory profiles to study the relationships between data completeness (C p ) and a number of impacting factors: the number of repeated scans (N R ), number of slices (N S ), number of respiratory phase bins (N P ), N KS , F, R, and initial respiratory phase at image acquisition (P 0 ). As a proof-of-concept, we implemented the proposed k-space reordering 4D-MRI technique on a T2-weighted fast spin echo MR sequence and tested it on a healthy volunteer. Results: The simulated 4D-MRI acquired from the XCAT phantom matched closely to the original XCAT images. Tumor motion trajectories measured from the simulated 4D-MRI matched well with input signals (D = 0.83 and 0.83 mm, and CC = 0.998 and 0.992 in superior–inferior and anterior–posterior directions, respectively). The relationship between C p and N R was found best represented by an exponential function (C P =100(1−e −0.18N R ), when N S

  13. Four-dimensional cone beam CT reconstruction and enhancement using a temporal nonlocal means method

    Energy Technology Data Exchange (ETDEWEB)

    Jia Xun; Tian Zhen; Lou Yifei; Sonke, Jan-Jakob; Jiang, Steve B. [Center for Advanced Radiotherapy Technologies and Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California 92037 (United States); School of Electrical and Computer Engineering, Georgia Institute of Technology, Atlanta, Georgia 30318 (United States); Department of Radiation Oncology, Netherlands Cancer Institute-Antoni van Leeuwenhoek Hospital, Plesmanlaan 121, 1066 CX Amsterdam (Netherlands); Center for Advanced Radiotherapy Technologies and Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California 92037 (United States)

    2012-09-15

    Purpose: Four-dimensional cone beam computed tomography (4D-CBCT) has been developed to provide respiratory phase-resolved volumetric imaging in image guided radiation therapy. Conventionally, it is reconstructed by first sorting the x-ray projections into multiple respiratory phase bins according to a breathing signal extracted either from the projection images or some external surrogates, and then reconstructing a 3D CBCT image in each phase bin independently using FDK algorithm. This method requires adequate number of projections for each phase, which can be achieved using a low gantry rotation or multiple gantry rotations. Inadequate number of projections in each phase bin results in low quality 4D-CBCT images with obvious streaking artifacts. 4D-CBCT images at different breathing phases share a lot of redundant information, because they represent the same anatomy captured at slightly different temporal points. Taking this redundancy along the temporal dimension into account can in principle facilitate the reconstruction in the situation of inadequate number of projection images. In this work, the authors propose two novel 4D-CBCT algorithms: an iterative reconstruction algorithm and an enhancement algorithm, utilizing a temporal nonlocal means (TNLM) method. Methods: The authors define a TNLM energy term for a given set of 4D-CBCT images. Minimization of this term favors those 4D-CBCT images such that any anatomical features at one spatial point at one phase can be found in a nearby spatial point at neighboring phases. 4D-CBCT reconstruction is achieved by minimizing a total energy containing a data fidelity term and the TNLM energy term. As for the image enhancement, 4D-CBCT images generated by the FDK algorithm are enhanced by minimizing the TNLM function while keeping the enhanced images close to the FDK results. A forward-backward splitting algorithm and a Gauss-Jacobi iteration method are employed to solve the problems. The algorithms implementation on

  14. A novel four-dimensional radiotherapy planning strategy from a tumor-tracking beam's eye view

    Science.gov (United States)

    Li, Guang; Cohen, Patrice; Xie, Huchen; Low, Daniel; Li, Diana; Rimner, Andreas

    2012-11-01

    To investigate the feasibility of four-dimensional radiotherapy (4DRT) planning from a tumor-tracking beam's eye view (ttBEV) with reliable gross tumor volume (GTV) delineation, realistic normal tissue representation, high planning accuracy and low clinical workload, we propose and validate a novel 4D conformal planning strategy based on a synthesized 3.5D computed tomographic (3.5DCT) image with a motion-compensated tumor. To recreate patient anatomy from a ttBEV in the moving tumor coordinate system for 4DRT planning (or 4D planning), the centers of delineated GTVs in all phase CT images of 4DCT were aligned, and then the aligned CTs were averaged to produce a new 3.5DCT image. This GTV-motion-compensated CT contains a motionless target (with motion artifacts minimized) and motion-blurred normal tissues (with a realistic temporal density average). Semi-automatic threshold-based segmentation of the tumor, lung and body was applied, while manual delineation was used for other organs at risk (OARs). To validate this 3.5DCT-based 4D planning strategy, five patients with peripheral lung lesions of small size (tumor and a minor beam aperture and weighting adjustment to maintain plan conformality. The dose-volume histogram (DVH) of the 4DCT plan was created with two methods: one is an integrated DVH (iDVH4D), which is defined as the temporal average of all 3D-phase-plan DVHs, and the other (DVH4D) is based on the dose distribution in a reference phase CT image by dose warping from all phase plans using the displacement vector field (DVF) from a free-form deformable image registration (DIR). The DVH3.5D (for the 3.5DCT plan) was compared with both iDVH4D and DVH4D. To quantify the DVH difference between the 3.5DCT plan and the 4DCT plan, two methods were used: relative difference (%) of the areas underneath the DVH curves and the volumes receiving more than 20% (V20) and 50% (V50) of prescribed dose of these 4D plans. The volume of the delineated GTV from different phase

  15. Four-dimensional optical multiband-OFDM for beyond 1.4 Tb/s serial optical transmission.

    Science.gov (United States)

    Djordjevic, Ivan; Batshon, Hussam G; Xu, Lei; Wang, Ting

    2011-01-17

    We propose a four-dimensional (4D) coded multiband-OFDM scheme suitable for beyond 1.4 Tb/s serial optical transport. The proposed scheme organizes the N-dimensional (ND) signal constellation points in the form of signal matrix; employs 2D-inverse FFT and 2D-FFT to perform modulation and demodulation, respectively; and exploits both orthogonal polarizations. This scheme can fully exploit advantages of OFDM to deal with chromatic dispersion, PMD and PDL effects; and multidimensional signal constellations to improve OSNR sensitivity of conventional optical OFDM. The improvement of 4D-OFDM over corresponding polarization-multiplexed QAM (with the same number of constellation points) ranges from 1.79 dB for 16 signal constellation point-four-dimensional-OFDM (16-4D-OFDM) up to 4.53 dB for 128-4D-OFDM.

  16. Monte Carlo Study of Four-Dimensional Self-avoiding Walks of up to One Billion Steps

    Science.gov (United States)

    Clisby, Nathan

    2018-04-01

    We study self-avoiding walks on the four-dimensional hypercubic lattice via Monte Carlo simulations of walks with up to one billion steps. We study the expected logarithmic corrections to scaling, and find convincing evidence in support the scaling form predicted by the renormalization group, with an estimate for the power of the logarithmic factor of 0.2516(14), which is consistent with the predicted value of 1/4. We also characterize the behaviour of the pivot algorithm for sampling four dimensional self-avoiding walks, and conjecture that the probability of a pivot move being successful for an N-step walk is O([ log N ]^{-1/4}).

  17. On the entropy of four-dimensional near-extremal N = 2 black holes with R2-terms

    International Nuclear Information System (INIS)

    Gruss, Eyal; Oz, Yaron

    2007-01-01

    We consider the entropy of four-dimensional near-extremal N = 2 black holes. The Bekenstein-Hawking entropy formula has the structure of the extremal black holes entropy with a shift of the charges depending on the non-extremality parameter and the moduli at infinity. We construct a class of near-extremal horizon solutions with R 2 -terms, and show that the generalized Wald entropy formula exhibits the same property

  18. A Novel Four-Dimensional Energy-Saving and Emission-Reduction System and Its Linear Feedback Control

    Directory of Open Access Journals (Sweden)

    Minggang Wang

    2012-01-01

    Full Text Available This paper reports a new four-dimensional energy-saving and emission-reduction chaotic system. The system is obtained in accordance with the complicated relationship between energy saving and emission reduction, carbon emission, economic growth, and new energy development. The dynamics behavior of the system will be analyzed by means of Lyapunov exponents and equilibrium points. Linear feedback control methods are used to suppress chaos to unstable equilibrium. Numerical simulations are presented to show these results.

  19. Two-dimensional NMR spectroscopy. Applications for chemists and biochemists

    International Nuclear Information System (INIS)

    Croasmun, W.R.; Carlson, R.M.K.

    1987-01-01

    Two-dimensional nuclear magnetic resonance spectroscopy (2-D NMR) has become a very powerful class of experiments (in the hands of an adept scientist) with broad adaptability to new situations. It is the product of a happy marriage between modern pulse FT-NMR technology, with its large memory and high-speed computers, and the physicists and chemists who love to manipulate spin systems. Basic 2-D experiments are now a standard capability of modern NMR spectrometers, and this timely book intends to make 2-D NMR users of those who are familiar with normal 1-D NMR. The 2-D NMR goal is correlation of the lines of the observed NMR spectrum with other properties of the system. This book deals with applications to high-resolution spectrum analysis, utilizing either coupling between the NMR-active nuclei or chemical exchange to perform the correlation. The coupling can be scalar (through bonds) or direct through space (within 5 A). The coupling may be homonuclear (between like nuclei) or heteronuclear

  20. Four-dimensional anti-de Sitter toroidal black holes from a three-dimensional perspective: Full complexity

    International Nuclear Information System (INIS)

    Zanchin, Vilson T.; Kleber, Antares; Lemos, Jose P.S.

    2002-01-01

    The dimensional reduction of black hole solutions in four-dimensional (4D) general relativity is performed and new 3D black hole solutions are obtained. Considering a 4D spacetime with one spacelike Killing vector, it is possible to split the Einstein-Hilbert-Maxwell action with a cosmological term in terms of 3D quantities. Definitions of quasilocal mass and charges in 3D spacetimes are reviewed. The analysis is then particularized to the toroidal charged rotating anti-de Sitter black hole. The reinterpretation of the fields and charges in terms of a three-dimensional point of view is given in each case, and the causal structure analyzed

  1. Hemodynamic measurement using four-dimensional phase-contrast MRI: Quantification of hemodynamic parameters and clinical applications

    Energy Technology Data Exchange (ETDEWEB)

    Ha, Ho Jin; Lee, Sang Joon [POSTECH Biotech Center, Pohang University of Science and Technology, Pohang (Korea, Republic of); Kim, Guk Bae; Kweon, Ji Hoon; Kim, Young Hak; Lee, Deok Hee; Yang, Dong Hyun; KIm, Nam Kug [Asan Medical Center, University of Ulsan College of Medicine, Seoul (Korea, Republic of)

    2016-07-15

    Recent improvements have been made to the use of time-resolved, three-dimensional phase-contrast (PC) magnetic resonance imaging (MRI), which is also named four-dimensional (4D) PC-MRI or 4D flow MRI, in the investigation of spatial and temporal variations in hemodynamic features in cardiovascular blood flow. The present article reviews the principle and analytical procedures of 4D PC-MRI. Various fluid dynamic biomarkers for possible clinical usage are also described, including wall shear stress, turbulent kinetic energy, and relative pressure. Lastly, this article provides an overview of the clinical applications of 4D PC-MRI in various cardiovascular regions.

  2. Hemodynamic Measurement Using Four-Dimensional Phase-Contrast MRI: Quantification of Hemodynamic Parameters and Clinical Applications

    Energy Technology Data Exchange (ETDEWEB)

    Ha, Hojin [POSTECH Biotech Center, Pohang University of Science and Technology, Pohang 37673 (Korea, Republic of); Kim, Guk Bae [Asan Institute of Life Science, Asan Medical Center, University of Ulsan College of Medicine, Seoul 05505 (Korea, Republic of); Kweon, Jihoon [Department of Cardiology, Asan Medical Center, University of Ulsan College of Medicine, Seoul 05505 (Korea, Republic of); Lee, Sang Joon [POSTECH Biotech Center, Pohang University of Science and Technology, Pohang 37673 (Korea, Republic of); Department of Mechanical Engineering, Pohang University of Science and Technology, Pohang 37673 (Korea, Republic of); Kim, Young-Hak [Department of Cardiology, Asan Medical Center, University of Ulsan College of Medicine, Seoul 05505 (Korea, Republic of); Lee, Deok Hee; Yang, Dong Hyun [Department of Radiology, Asan Medical Center, University of Ulsan College of Medicine, Seoul 05505 (Korea, Republic of); Kim, Namkug [Department of Radiology, Asan Medical Center, University of Ulsan College of Medicine, Seoul 05505 (Korea, Republic of); Department of Convergence Medicine, Asan Medical Center, University of Ulsan College of Medicine, Seoul 05505 (Korea, Republic of)

    2016-11-01

    Recent improvements have been made to the use of time-resolved, three-dimensional phase-contrast (PC) magnetic resonance imaging (MRI), which is also named four-dimensional (4D) PC-MRI or 4D flow MRI, in the investigation of spatial and temporal variations in hemodynamic features in cardiovascular blood flow. The present article reviews the principle and analytical procedures of 4D PC-MRI. Various fluid dynamic biomarkers for possible clinical usage are also described, including wall shear stress, turbulent kinetic energy, and relative pressure. Lastly, this article provides an overview of the clinical applications of 4D PC-MRI in various cardiovascular regions.

  3. An accessible four-dimensional treatment of Maxwell's equations in terms of differential forms

    International Nuclear Information System (INIS)

    Sá, Lucas

    2017-01-01

    Maxwell’s equations are derived in terms of differential forms in the four-dimensional Minkowski representation, starting from the three-dimensional vector calculus differential version of these equations. Introducing all the mathematical and physical concepts needed (including the tool of differential forms), using only knowledge of elementary vector calculus and the local vector version of Maxwell’s equations, the equations are reduced to a simple and elegant set of two equations for a unified quantity, the electromagnetic field. The treatment should be accessible for students taking a first course on electromagnetism. (paper)

  4. 2D 1H -13C Heteronuclear Shift Correlation Of 2a - Hydroxy Aiantolactone From Pulicaria Undulata C.A. Mey

    Directory of Open Access Journals (Sweden)

    A. Rustaiyan

    1992-07-01

    Full Text Available We have reported recently the isolation and characterization of several sesquiterpene lactones from Pulicaria undulata (1."nThe lactones were isolated from an Et20 - Petrol (1:3 fraction by different chromatographic techniques including HPLC (RP 8, MeOH - H2O, 13:7."nIn this way three eudesmanolides 1 - 3, a guaianolide 4, a nor -guaianolide 5, as well as the pseudoguaianolide 6 and the xanthanolide 7 were isolated. One of the eudesmanolides (2a - hydroxy aiantolactone, 1, was present as the main component."nSuch lactones being known as biologically active substances, we have decided to describe for the first time a detailed interpretation of proton, 1H -NMR, 13C - NMR and 2D lH -13C - heteronuclear shift correlation spectra of 2a - hydroxy aiantolactone. The stereochemistry of C - 2 , C - 7 and C - 8 was determined by the NOESY experiments, H - 7 and H - 8 are in the a configuration and H - 2 is in the b configuration.

  5. Pumping vortex into a Bose-Einstein condensate of heteronuclear molecules

    International Nuclear Information System (INIS)

    Xu, Z F; Wang, R Q; You, L

    2009-01-01

    Heteronuclear molecules have attracted wide attention due to their permanent electric dipole moments. Analogous to atoms with magnetic dipoles, the existence of nonzero electric dipoles significantly enhances the possibilities and mechanisms for the control and design of quantum degenerate molecule systems with electric (E) fields. This work proposes a vortex creation mechanism inside a condensate of heteronuclear molecules through the adiabatic flipping of the axial bias of an analogous E-field Ioffe-Pritchard trap (IPT), extending the original protocol of Isoshima et al (2000 Phys. Rev. A 61 063610) for an atomic spinor condensate inside a magnetic (B)-field IPT. We provide both analytic proof and numerical simulations to illustrate the high fidelity operation of this vortex pump protocol. We hope our work provides stimulating experimental possibilities for active investigations in quantum degenerate molecule systems.

  6. Motion of particles on a four-dimensional asymptotically AdS black hole with scalar hair

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, P.A.; Olivares, Marco [Universidad Diego Portales, Facultad de Ingenieria, Santiago (Chile); Vasquez, Yerko [Universidad de La Serena, Departamento de Fisica, Facultad de Ciencias, La Serena (Chile)

    2015-10-15

    Motivated by black hole solutions with matter fields outside their horizon, we study the effect of these matter fields on the motion of massless and massive particles. We consider as background a four-dimensional asymptotically AdS black hole with scalar hair. The geodesics are studied numerically and we discuss the differences in the motion of particles between the four-dimensional asymptotically AdS black holes with scalar hair and their no-hair limit, that is, Schwarzschild AdS black holes. Mainly, we found that there are bounded orbits like planetary orbits in this background. However, the periods associated to circular orbits are modified by the presence of the scalar hair. Besides, we found that some classical tests such as perihelion precession, deflection of light, and gravitational time delay have the standard value of general relativity plus a correction term coming from the cosmological constant and the scalar hair. Finally, we found a specific value of the parameter associated to the scalar hair, in order to explain the discrepancy between the theory and the observations, for the perihelion precession of Mercury and light deflection. (orig.)

  7. Quality Assurance Challenges for Motion-Adaptive Radiation Therapy: Gating, Breath Holding, and Four-Dimensional Computed Tomography

    International Nuclear Information System (INIS)

    Jiang, Steve B.; Wolfgang, John; Mageras, Gig S.

    2008-01-01

    Compared with conventional three-dimensional (3D) conformal radiation therapy and intensity-modulated radiation therapy treatments, quality assurance (QA) for motion-adaptive radiation therapy involves various challenges because of the added temporal dimension. Here we discuss those challenges for three specific techniques related to motion-adaptive therapy: namely respiratory gating, breath holding, and four-dimensional computed tomography. Similar to the introduction of any other new technologies in clinical practice, typical QA measures should be taken for these techniques also, including initial testing of equipment and clinical procedures, as well as frequent QA examinations during the early stage of implementation. Here, rather than covering every QA aspect in depth, we focus on some major QA challenges. The biggest QA challenge for gating and breath holding is how to ensure treatment accuracy when internal target position is predicted using external surrogates. Recommended QA measures for each component of treatment, including simulation, planning, patient positioning, and treatment delivery and verification, are discussed. For four-dimensional computed tomography, some major QA challenges have also been discussed

  8. Long-range dispersion interactions. I. Formalism for two heteronuclear atoms

    International Nuclear Information System (INIS)

    Zhang, J.-Y.; Mitroy, J.

    2007-01-01

    A general procedure for systematically evaluating the long-range dispersion interaction between two heteronuclear atoms in arbitrary states is outlined. The C 6 dispersion parameter can always be written in terms of sum rules involving oscillator strengths only and formulas for a number of symmetry cases are given. The dispersion coefficients for excited alkali-metal atoms interacting with the ground-state H and He are tabulated

  9. Sensitivity of the model error parameter specification in weak-constraint four-dimensional variational data assimilation

    Science.gov (United States)

    Shaw, Jeremy A.; Daescu, Dacian N.

    2017-08-01

    This article presents the mathematical framework to evaluate the sensitivity of a forecast error aspect to the input parameters of a weak-constraint four-dimensional variational data assimilation system (w4D-Var DAS), extending the established theory from strong-constraint 4D-Var. Emphasis is placed on the derivation of the equations for evaluating the forecast sensitivity to parameters in the DAS representation of the model error statistics, including bias, standard deviation, and correlation structure. A novel adjoint-based procedure for adaptive tuning of the specified model error covariance matrix is introduced. Results from numerical convergence tests establish the validity of the model error sensitivity equations. Preliminary experiments providing a proof-of-concept are performed using the Lorenz multi-scale model to illustrate the theoretical concepts and potential benefits for practical applications.

  10. The Topological Structure of the SU(2) Chern–Simons Topological Current in the Four-Dimensional Quantum Hall Effect

    International Nuclear Information System (INIS)

    Xiu-Ming, Zhang; Yi-Shi, Duan

    2010-01-01

    In the light of the decomposition of the SU(2) gauge potential for I = 1/2, we obtain the SU(2) Chern-Simons current over S 4 , i.e. the vortex current in the effective field for the four-dimensional quantum Hall effect. Similar to the vortex excitations in the two-dimensional quantum Hall effect (2D FQH) which are generated from the zero points of the complex scalar field, in the 4D FQH, we show that the SU(2) Chern–Simons vortices are generated from the zero points of the two-component wave functions Ψ, and their topological charges are quantized in terms of the Hopf indices and Brouwer degrees of φ-mapping under the condition that the zero points of field Ψ are regular points. (condensed matter: electronicstructure, electrical, magnetic, and opticalproperties)

  11. Energy analysis of four dimensional extended hyperbolic Scarf I plus three dimensional separable trigonometric noncentral potentials using SUSY QM approach

    International Nuclear Information System (INIS)

    Suparmi, A.; Cari, C.; Deta, U. A.; Handhika, J.

    2016-01-01

    The non-relativistic energies and wave functions of extended hyperbolic Scarf I plus separable non-central shape invariant potential in four dimensions are investigated using Supersymmetric Quantum Mechanics (SUSY QM) Approach. The three dimensional separable non-central shape invariant angular potential consists of trigonometric Scarf II, Manning Rosen and Poschl-Teller potentials. The four dimensional Schrodinger equation with separable shape invariant non-central potential is reduced into four one dimensional Schrodinger equations through variable separation method. By using SUSY QM, the non-relativistic energies and radial wave functions are obtained from radial Schrodinger equation, the orbital quantum numbers and angular wave functions are obtained from angular Schrodinger equations. The extended potential means there is perturbation terms in potential and cause the decrease in energy spectra of Scarf I potential. (paper)

  12. The study of two, three and four dimensional nonlinear dynamics of nuclear fission reactors and effective parameters on its behaviour

    International Nuclear Information System (INIS)

    Tajik, M.; Ghasemizad, A.

    2008-01-01

    In this research, new physical fission reactor parameters which have very sensitive effects on the qualitative behavior of a reactor, are introduced. Therefore, the two, the nonlinear dynamics of two, three and four dimensional, considering almost the effective parameters are formulated for describing nuclear fission reactor systems. Using both analytical and numerical methods, the stability and instability of the given dynamical equations and the conditions of stability are studied in these systems. We have shown that the two parameters of the mean energy residence time in fuel and coolant and also their ratios have the most qualitative effects on the dynamical behaviour of a typical nuclear fission reactor. Increasing or decreasing of these parameters from a captain limit can lead to stability or un stability in a given system

  13. Four-dimensional symmetry from a broad viewpoint. II Invariant distribution of quantized field oscillators and questions on infinities

    Science.gov (United States)

    Hsu, J. P.

    1983-01-01

    The foundation of the quantum field theory is changed by introducing a new universal probability principle into field operators: one single inherent and invariant probability distribution P(/k/) is postulated for boson and fermion field oscillators. This can be accomplished only when one treats the four-dimensional symmetry from a broad viewpoint. Special relativity is too restrictive to allow such a universal probability principle. A radical length, R, appears in physics through the probability distribution P(/k/). The force between two point particles vanishes when their relative distance tends to zero. This appears to be a general property for all forces and resembles the property of asymptotic freedom. The usual infinities in vacuum fluctuations and in local interactions, however complicated they may be, are all removed from quantum field theories. In appendix A a simple finite and unitary theory of unified electroweak interactions is discussed without assuming Higgs scalar bosons.

  14. Boson-fermion mass splittings in four-dimensional heterotic string models with anomalous U(1) gauge groups

    International Nuclear Information System (INIS)

    Yamaguchi, Masahiro; Yamamoto, Hisashi; Onogi, Tetsuya

    1989-01-01

    In four-dimensional heterotic string models with anomalous U(1) gauge groups, space-time supersymmetry (SUSY) breaks down spontaneously at one loop. In this paper, the Ward-Takahashi identity of broken SUSY in one-loop two-point amplitudes is investigated in all generalities. The boson-fermion mass splitting of any supersymmetric pair in an arbitrary model is proportional to the product of the D-term expectation value (the sum of (chirality)x(U(1) charge) of massless fermions in the model) and the U(1) charge of the external particle. In order to give a better understanding of the results, we present some examples of the mass splittings in a simple Z 3 orbifold model. (orig.)

  15. NMR imaging

    International Nuclear Information System (INIS)

    Andrew, E.R.

    1983-01-01

    Since hydrogen is the most abundant element in all living organisms, proton NMR lends itself well as a method of investigation in biology and medicine. NMR imaging has some special advantages as a diagnostic tool: no ionizing radiation is used, it is noninvasive; it provides a safer means of imaging than the use of x-rays, gamma rays, positrons, or heavy ions. In contrast with ultrasound, the radiation penetrates the bony structures without attenuation. In additional to morphological information, NMR imaging provides additional diagnostic insights through relaxation parameters, which are not available from other imaging methods. In the decade since the first primitive NMR images were obtained, the quality of images now obtained approaches those from CT x-ray scanners. Prototype instruments are being constructed for clinical evaluation and the first whole-body scanners are beginning to appear on the market at costs comparable to CT scanners. Primary differences in equipment for conventional NMR and NMR imaging are the much larger aperture magnets that are required for the examination of human subjects and the addition of coils to generate field gradients and facilities for manipulating the gradients. Early results from clinical trials in many parts of the world are encouraging, and in a few years, the usefuleness of this modality of medical imaging to the medical profession in diagnosis and treatment of disease will be defined. 10 figures

  16. Use of Respiratory-Correlated Four-Dimensional Computed Tomography to Determine Acceptable Treatment Margins for Locally Advanced Pancreatic Adenocarcinoma

    International Nuclear Information System (INIS)

    Goldstein, Seth D.; Ford, Eric C.; Duhon, Mario; McNutt, Todd; Wong, John; Herman, Joseph M.

    2010-01-01

    Purpose: Respiratory-induced excursions of locally advanced pancreatic adenocarcinoma could affect dose delivery. This study quantified tumor motion and evaluated standard treatment margins. Methods and Materials: Respiratory-correlated four-dimensional computed tomography images were obtained on 30 patients with locally advanced pancreatic adenocarcinoma; 15 of whom underwent repeat scanning before cone-down treatment. Treatment planning software was used to contour the gross tumor volume (GTV), bilateral kidneys, and biliary stent. Excursions were calculated according to the centroid of the contoured volumes. Results: The mean ± standard deviation GTV excursion in the superoinferior (SI) direction was 0.55 ± 0.23 cm; an expansion of 1.0 cm adequately accounted for the GTV motion in 97% of locally advanced pancreatic adenocarcinoma patients. Motion GTVs were generated and resulted in a 25% average volume increase compared with the static GTV. Of the 30 patients, 17 had biliary stents. The mean SI stent excursion was 0.84 ± 0.32 cm, significantly greater than the GTV motion. The xiphoid process moved an average of 0.35 ± 0.12 cm, significantly less than the GTV. The mean SI motion of the left and right kidneys was 0.65 ± 0.27 cm and 0.77 ± 0.30 cm, respectively. At repeat scanning, no significant changes were seen in the mean GTV size (p = .8) or excursion (p = .3). Conclusion: These data suggest that an asymmetric expansion of 1.0, 0.7, and 0.6 cm along the respective SI, anteroposterior, and medial-lateral directions is recommended if a respiratory-correlated four-dimensional computed tomography scan is not available to evaluate the tumor motion during treatment planning. Surrogates of tumor motion, such as biliary stents or external markers, should be used with caution.

  17. Four-dimensional CT-based evaluation of volumetric modulated arc therapy for abdominal lymph node metastasis from hepatocellular carcinoma

    International Nuclear Information System (INIS)

    Zhang Li; Xi Mian; Deng Xiaowu; Li Qiaoqiao; Huang Xiaoyan; Liu Mengzhong

    2012-01-01

    This study aimed to identify the potential benefits and limitations of a new volumetric modulated arc therapy (VMAT) planning system in Monaco, compared with conventional intensity-modulated radiotherapy (IMRT) and three-dimensional conformal radiotherapy (3DCRT). Four-dimensional CT scans of 13 patients with abdominal lymph node metastasis from hepatocellular carcinoma were selected. Internal target volume was defined as the combined volume of clinical target volumes (CTVs) in the multiple four-dimensional computed tomography (4DCT) phases. Dose prescription was set to 45 Gy for the planning target volume (PTV) in daily 3.0-Gy fractions. The PTV dose coverage, organs at risk (OAR) doses, delivery parameters and treatment accuracy were assessed. Compared with 3DCRT, both VMAT and IMRT provided a systematic improvement in PTV coverage and homogeneity. Planning objectives were not fulfilled for the right kidney, in which the 3DCRT plans exceeded the dose constraints in two patients. Equivalent target coverage and sparing of OARs were achieved with VMAT compared with IMRT. The number of MU/fraction was 462±68 (3DCRT), 564±105 (IMRT) and 601±134 (VMAT), respectively. Effective treatment times were as follows: 1.8±0.2 min (3DCRT), 6.1±1.5 min (IMRT) and 4.8±1.0 min (VMAT). This study suggests that the VMAT plans generated in Monaco improved delivery efficiency for equivalent dosimetric quality to IMRT, and were superior to 3DCRT in target coverage and sparing of most OARs. However, the superiority of VMAT over IMRT in delivery efficiency is limited. (author)

  18. NMR-Assisted Structure Elucidation of an Anticancer Steroid-β-Enaminone Derivative

    Directory of Open Access Journals (Sweden)

    Donald Poirier

    2017-11-01

    Full Text Available The fortuitous modification of a quinoline-proline-piperazine side chain linked to a steroid in the presence of lithium (trimethylsilyl acetylide has generated an unknown product that is more active than its precursor. After having characterized two β-enaminones (two-carbon homologation compounds that were generated from a simplified model side chain, we have identified the unknown product as being the β-enaminone steroid derivative 1. NMR analysis, especially two-dimensional (2D experiments (correlation spectroscopy (COSY, NOE spectroscopy (NOESY, heteronuclear single-quantum correlation (HSQC and heteronuclear multiple-bond correlation (HMBC provided crucial information that was found essential in the characterization of enaminone 1. We also proposed a mechanism to rationalize the formation of this biologically active compound.

  19. Non-Uniform Sampling and J-UNIO Automation for Efficient Protein NMR Structure Determination.

    Science.gov (United States)

    Didenko, Tatiana; Proudfoot, Andrew; Dutta, Samit Kumar; Serrano, Pedro; Wüthrich, Kurt

    2015-08-24

    High-resolution structure determination of small proteins in solution is one of the big assets of NMR spectroscopy in structural biology. Improvements in the efficiency of NMR structure determination by advances in NMR experiments and automation of data handling therefore attracts continued interest. Here, non-uniform sampling (NUS) of 3D heteronuclear-resolved [(1)H,(1)H]-NOESY data yielded two- to three-fold savings of instrument time for structure determinations of soluble proteins. With the 152-residue protein NP_372339.1 from Staphylococcus aureus and the 71-residue protein NP_346341.1 from Streptococcus pneumonia we show that high-quality structures can be obtained with NUS NMR data, which are equally well amenable to robust automated analysis as the corresponding uniformly sampled data. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Compact NMR

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-06-01

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

  1. Quantum atom-heteronuclear molecule dark state: Role of population imbalance

    International Nuclear Information System (INIS)

    Jing Hui; Cui Shuai

    2010-01-01

    Recently, the finite-number effect of initial atoms in coherent atom-molecule conversion was investigated by Zhao et al. [Phys. Rev. Lett. 101, 010401 (2008)]. Here, by extending to the atom-heteronuclear molecule dark state, we find that the initial populations imbalance of the atoms plays a significant role in quantum conversion rate and adiabatic fidelity. In particular, even for the finite total number of imbalanced two-species atoms, the mean-field conversion rate, contrary to the general belief, still can be remarkably close to the exact quantum results.

  2. The direct measurement of the heteronuclear chemical shifts relative to tetramethylsilane

    International Nuclear Information System (INIS)

    Moritz, A.G.

    1988-12-01

    The measurement of heteronuclear chemical shifts using absolute frequencies of the heteronucleus and the 1 H resonance of tetramethylsilane has been examined. This method avoids the problems associated with external standards and gives results which can be obtained quickly and with high precision. The method has a number of advantages in the accurate measurement of chemical shifts, as for example 31 P in chemical warfare agents and related chemicals and allows multinuclear data to be obtained without dynamic range or potential interference problems. 15 refs., 4 tabs

  3. Phase behaviour of heteronuclear dimers in three-dimensional systems-a Monte Carlo study

    International Nuclear Information System (INIS)

    Rzysko, W; Binder, K

    2008-01-01

    Monte Carlo simulation in the grand canonical ensemble, the histogram reweighting technique and finite size scaling are used to study the phase behaviour of dimers in three-dimensional systems. A single molecule is composed of two segments A and B, and the bond between them cannot be broken. The phase diagrams have been estimated for a set of model systems. Different structures formed by heteronuclear dimers have been found. The results show a great variety of vapour-liquid coexistence behaviour depending on the strength of the interactions between segments

  4. Investigation of four-dimensional computed tomography-based pulmonary ventilation imaging in patients with emphysematous lung regions

    Energy Technology Data Exchange (ETDEWEB)

    Yamamoto, Tokihiro; Loo, Billy W Jr; Keall, Paul J [Department of Radiation Oncology, Stanford University School of Medicine, 875 Blake Wilbur Dr, Stanford, CA 94305-5847 (United States); Kabus, Sven; Lorenz, Cristian; Von Berg, Jens; Blaffert, Thomas [Department of Digital Imaging, Philips Research Europe, Roentgenstrasse 24-26, D-22335 Hamburg (Germany); Klinder, Tobias, E-mail: Tokihiro@stanford.edu [Clinical Informatics, Interventional, and Translational Solutions, Philips Research North America, Briarcliff Manor, NY 10510 (United States)

    2011-04-07

    A pulmonary ventilation imaging technique based on four-dimensional (4D) computed tomography (CT) has advantages over existing techniques. However, physiologically accurate 4D-CT ventilation imaging has not been achieved in patients. The purpose of this study was to evaluate 4D-CT ventilation imaging by correlating ventilation with emphysema. Emphysematous lung regions are less ventilated and can be used as surrogates for low ventilation. We tested the hypothesis: 4D-CT ventilation in emphysematous lung regions is significantly lower than in non-emphysematous regions. Four-dimensional CT ventilation images were created for 12 patients with emphysematous lung regions as observed on CT, using a total of four combinations of two deformable image registration (DIR) algorithms: surface-based (DIR{sup sur}) and volumetric (DIR{sup vol}), and two metrics: Hounsfield unit (HU) change (V{sub HU}) and Jacobian determinant of deformation (V{sub Jac}), yielding four ventilation image sets per patient. Emphysematous lung regions were detected by density masking. We tested our hypothesis using the one-tailed t-test. Visually, different DIR algorithms and metrics yielded spatially variant 4D-CT ventilation images. The mean ventilation values in emphysematous lung regions were consistently lower than in non-emphysematous regions for all the combinations of DIR algorithms and metrics. V{sub HU} resulted in statistically significant differences for both DIR{sup sur} (0.14 {+-} 0.14 versus 0.29 {+-} 0.16, p = 0.01) and DIR{sup vol} (0.13 {+-} 0.13 versus 0.27 {+-} 0.15, p < 0.01). However, V{sub Jac} resulted in non-significant differences for both DIR{sup sur} (0.15 {+-} 0.07 versus 0.17 {+-} 0.08, p = 0.20) and DIR{sup vol} (0.17 {+-} 0.08 versus 0.19 {+-} 0.09, p = 0.30). This study demonstrated the strong correlation between the HU-based 4D-CT ventilation and emphysema, which indicates the potential for HU-based 4D-CT ventilation imaging to achieve high physiologic accuracy. A

  5. Four-dimensional volume-of-interest reconstruction for cone-beam computed tomography-guided radiation therapy.

    Science.gov (United States)

    Ahmad, Moiz; Balter, Peter; Pan, Tinsu

    2011-10-01

    Data sufficiency are a major problem in four-dimensional cone-beam computed tomography (4D-CBCT) on linear accelerator-integrated scanners for image-guided radiotherapy. Scan times must be in the range of 4-6 min to avoid undersampling artifacts. Various image reconstruction algorithms have been proposed to accommodate undersampled data acquisitions, but these algorithms are computationally expensive, may require long reconstruction times, and may require algorithm parameters to be optimized. The authors present a novel reconstruction method, 4D volume-of-interest (4D-VOI) reconstruction which suppresses undersampling artifacts and resolves lung tumor motion for undersampled 1-min scans. The 4D-VOI reconstruction is much less computationally expensive than other 4D-CBCT algorithms. The 4D-VOI method uses respiration-correlated projection data to reconstruct a four-dimensional (4D) image inside a VOI containing the moving tumor, and uncorrelated projection data to reconstruct a three-dimensional (3D) image outside the VOI. Anatomical motion is resolved inside the VOI and blurred outside the VOI. The authors acquired a 1-min. scan of an anthropomorphic chest phantom containing a moving water-filled sphere. The authors also used previously acquired 1-min scans for two lung cancer patients who had received CBCT-guided radiation therapy. The same raw data were used to test and compare the 4D-VOI reconstruction with the standard 4D reconstruction and the McKinnon-Bates (MB) reconstruction algorithms. Both the 4D-VOI and the MB reconstructions suppress nearly all the streak artifacts compared with the standard 4D reconstruction, but the 4D-VOI has 3-8 times greater contrast-to-noise ratio than the MB reconstruction. In the dynamic chest phantom study, the 4D-VOI and the standard 4D reconstructions both resolved a moving sphere with an 18 mm displacement. The 4D-VOI reconstruction shows a motion blur of only 3 mm, whereas the MB reconstruction shows a motion blur of 13 mm

  6. Curvature invariant characterization of event horizons of four-dimensional black holes conformal to stationary black holes

    Science.gov (United States)

    McNutt, David D.

    2017-11-01

    We introduce three approaches to generate curvature invariants that transform covariantly under a conformal transformation of a four-dimensional spacetime. For any black hole conformally related to a stationary black hole, we show how a set of conformally covariant invariants can be combined to produce a conformally covariant invariant that detects the event horizon of the conformally related black hole. As an application we consider the rotating dynamical black holes conformally related to the Kerr-Newman-Unti-Tamburino-(anti)-de Sitter spacetimes and construct an invariant that detects the conformal Killing horizon along with a second invariant that detects the conformal stationary limit surface. In addition, we present necessary conditions for a dynamical black hole to be conformally related to a stationary black hole and apply these conditions to the ingoing Kerr-Vaidya and Vaidya black hole solutions to determine if they are conformally related to stationary black holes for particular choices of the mass function. While two of the three approaches cannot be generalized to higher dimensions, we discuss the existence of a conformally covariant invariant that will detect the event horizon for any higher dimensional black hole conformally related to a stationary black hole which admits at least two conformally covariant invariants, including all vacuum spacetimes.

  7. Comparison of Volumes between Four-Dimensional Computed Tomography and Cone-Beam Computed Tomography Images using Dynamic Phantom

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Seong Eun; Won, Hui Su; Hong, Joo Wan; Chang, Nam Jun; Jung, Woo Hyun; Choi, Byeong Don [Dept. of Radiation Oncology, Seoul National University Bundang Hospital, Sungnam (Korea, Republic of)

    2016-12-15

    The aim of this study was to compare the differences between the volumes acquired with four-dimensional computed tomography (4DCT)images with a reconstruction image-filtering algorithm and cone-beam computed tomography (CBCT) images with dynamic phantom. The 4DCT images were obtained from the computerized imaging reference systems (CIRS) phantom using a computed tomography (CT) simulator. We analyzed the volumes for maximum intensity projection (MIP), minimum intensity projection (MinIP) and average intensity projection (AVG) of the images obtained with the 4DCT scanner against those acquired from CBCT images with CT ranger tools. Difference in volume for node of 1, 2 and 3 cm between CBCT and 4DCT was 0.54⁓2.33, 5.16⁓8.06, 9.03⁓20.11 ml in MIP, respectively, 0.00⁓1.48, 0.00⁓8.47, 1.42⁓24.85 ml in MinIP, respectively and 0.00⁓1.17, 0.00⁓2.19, 0.04⁓3.35 ml in AVG, respectively. After a comparative analysis of the volumes for each nodal size, it was apparent that the CBCT images were similar to the AVG images acquired using 4DCT.

  8. Gross tumor volume dependency on phase sorting methods of four-dimensional computed tomography images for lung cancer

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Soo Yong; Lim, Sang Wook; Ma, Sun Young; Yu, Je Sang [Dept. of Radiation Oncology, Kosin University Gospel Hospital, Kosin University College of Medicine, Busan (Korea, Republic of)

    2017-09-15

    To see the gross tumor volume (GTV) dependency according to the phase selection and reconstruction methods, we measured and analyzed the changes of tumor volume and motion at each phase in 20 cases with lung cancer patients who underwent image-guided radiotherapy. We retrospectively analyzed four-dimensional computed tomography (4D-CT) images in 20 cases of 19 patients who underwent image-guided radiotherapy. The 4D-CT images were reconstructed by the maximum intensity projection (MIP) and the minimum intensity projection (Min-IP) method after sorting phase as 40%–60%, 30%–70%, and 0%–90%. We analyzed the relationship between the range of motion and the change of GTV according to the reconstruction method. The motion ranges of GTVs are statistically significant only for the tumor motion in craniocaudal direction. The discrepancies of GTV volume and motion between MIP and Min-IP increased rapidly as the wider ranges of duty cycles are selected. As narrow as possible duty cycle such as 40%–60% and MIP reconstruction was suitable for lung cancer if the respiration was stable. Selecting the reconstruction methods and duty cycle is important for small size and for large motion range tumors.

  9. Differences in abdominal organ movement between supine and prone positions measured using four-dimensional computed tomography

    International Nuclear Information System (INIS)

    Kim, Young Seok; Park, Sung Ho; Ahn, Seung Do; Lee, Jeong Eun; Choi, Eun Kyung; Lee, Sang-wook; Shin, Seong Soo; Yoon, Sang Min; Kim, Jong Hoon

    2007-01-01

    Background and purpose: To analyze the differences in intrafractional organ movement throughout the breathing cycles between the supine and prone positions using four-dimensional computed tomography (4D CT). Materials and methods: We performed 4D CT on nine volunteers in the supine and prone positions, with each examinee asked to breathe normally during scanning. The movement of abdominal organs in the cranio-caudal (CC), anterior-posterior (AP) and right-left (RL) directions was quantified by contouring on each phase between inspiration and expiration. Results: The mean intrafractional motions of the hepatic dome, lower tip, pancreatic head and tail, both kidneys, spleen, and celiac axis in the supine/prone position were 17.3/13.0, 14.4/11.0, 12.8/8.9, 13.0/10.0, 14.3/12.1, 12.3/12.6, 11.7/12.6 and 2.2/1.8 mm, respectively. Intrafractional movements of the liver dome and pancreatic head were reduced significantly in the prone position. The CC directional excursions were major determinants of the 3D displacements of the abdominal organs. Alteration from the supine to the prone position did not change the amount of intrafractional movements of kidneys, spleen, and celiac axis. Conclusion: There was a significant reduction in the movements of the liver and pancreas during the prone position, especially in the CC direction, suggesting possible advantage of radiotherapy to these organs in this position

  10. Evaluation of four-dimensional nonbinary LDPC-coded modulation for next-generation long-haul optical transport networks.

    Science.gov (United States)

    Zhang, Yequn; Arabaci, Murat; Djordjevic, Ivan B

    2012-04-09

    Leveraging the advanced coherent optical communication technologies, this paper explores the feasibility of using four-dimensional (4D) nonbinary LDPC-coded modulation (4D-NB-LDPC-CM) schemes for long-haul transmission in future optical transport networks. In contrast to our previous works on 4D-NB-LDPC-CM which considered amplified spontaneous emission (ASE) noise as the dominant impairment, this paper undertakes transmission in a more realistic optical fiber transmission environment, taking into account impairments due to dispersion effects, nonlinear phase noise, Kerr nonlinearities, and stimulated Raman scattering in addition to ASE noise. We first reveal the advantages of using 4D modulation formats in LDPC-coded modulation instead of conventional two-dimensional (2D) modulation formats used with polarization-division multiplexing (PDM). Then we demonstrate that 4D LDPC-coded modulation schemes with nonbinary LDPC component codes significantly outperform not only their conventional PDM-2D counterparts but also the corresponding 4D bit-interleaved LDPC-coded modulation (4D-BI-LDPC-CM) schemes, which employ binary LDPC codes as component codes. We also show that the transmission reach improvement offered by the 4D-NB-LDPC-CM over 4D-BI-LDPC-CM increases as the underlying constellation size and hence the spectral efficiency of transmission increases. Our results suggest that 4D-NB-LDPC-CM can be an excellent candidate for long-haul transmission in next-generation optical networks.

  11. Tailoring four-dimensional cone-beam CT acquisition settings for fiducial marker-based image guidance in radiation therapy.

    Science.gov (United States)

    Jin, Peng; van Wieringen, Niek; Hulshof, Maarten C C M; Bel, Arjan; Alderliesten, Tanja

    2018-04-01

    Use of four-dimensional cone-beam CT (4D-CBCT) and fiducial markers for image guidance during radiation therapy (RT) of mobile tumors is challenging due to the trade-off among image quality, imaging dose, and scanning time. This study aimed to investigate different 4D-CBCT acquisition settings for good visibility of fiducial markers in 4D-CBCT. Using these 4D-CBCTs, the feasibility of marker-based 4D registration for RT setup verification and manual respiration-induced motion quantification was investigated. For this, we applied a dynamic phantom with three different breathing motion amplitudes and included two patients with implanted markers. Irrespective of the motion amplitude, for a medium field of view (FOV), marker visibility was improved by reducing the imaging dose per projection and increasing the number of projection images; however, the scanning time was 4 to 8 min. For a small FOV, the total imaging dose and the scanning time were reduced (62.5% of the dose using a medium FOV, 2.5 min) without losing marker visibility. However, the body contour could be missing for a small FOV, which is not preferred in RT. The marker-based 4D setup verification was feasible for both the phantom and patient data. Moreover, manual marker motion quantification can achieve a high accuracy with a mean error of [Formula: see text].

  12. Optical Coherence Tomography for Retinal Surgery: Perioperative Analysis to Real-Time Four-Dimensional Image-Guided Surgery.

    Science.gov (United States)

    Carrasco-Zevallos, Oscar M; Keller, Brenton; Viehland, Christian; Shen, Liangbo; Seider, Michael I; Izatt, Joseph A; Toth, Cynthia A

    2016-07-01

    Magnification of the surgical field using the operating microscope facilitated profound innovations in retinal surgery in the 1970s, such as pars plana vitrectomy. Although surgical instrumentation and illumination techniques are continually developing, the operating microscope for vitreoretinal procedures has remained essentially unchanged and currently limits the surgeon's depth perception and assessment of subtle microanatomy. Optical coherence tomography (OCT) has revolutionized clinical management of retinal pathology, and its introduction into the operating suite may have a similar impact on surgical visualization and treatment. In this article, we review the evolution of OCT for retinal surgery, from perioperative analysis to live volumetric (four-dimensional, 4D) image-guided surgery. We begin by briefly addressing the benefits and limitations of the operating microscope, the progression of OCT technology, and OCT applications in clinical/perioperative retinal imaging. Next, we review intraoperative OCT (iOCT) applications using handheld probes during surgical pauses, two-dimensional (2D) microscope-integrated OCT (MIOCT) of live surgery, and volumetric MIOCT of live surgery. The iOCT discussion focuses on technological advancements, applications during human retinal surgery, translational difficulties and limitations, and future directions.

  13. Inflow hemodynamics evaluated by using four-dimensional flow magnetic resonance imaging and the size ratio of unruptured cerebral aneurysms

    International Nuclear Information System (INIS)

    Futami, Kazuya; Nambu, Iku; Kitabayashi, Tomohiro; Sano, Hiroki; Misaki, Kouichi; Uchiyama, Naoyuki; Nakada, Mitsutoshi

    2017-01-01

    Prediction of the rupture risk is critical for the identification of unruptured cerebral aneurysms (UCAs) eligible for invasive treatments. The size ratio (SR) is a strong morphological predictor for rupture. We investigated the relationship between the inflow hemodynamics evaluated on four-dimensional (4D) flow magnetic resonance (MR) imaging and the SR to identify specific characteristics related to UCA rupture. We evaluated the inflow jet patterns and inflow hemodynamic parameters of 70 UCAs on 4D flow MR imaging and compared them among 23 aneurysms with an SR ≥2.1 and 47 aneurysms with an SR ≤2.0. Based on the shape of inflow streamline bundles with a velocity ≥75% of the maximum flow velocity in the parent artery, the inflow jet patterns were classified as concentrated (C), diffuse (D), neck-limited (N), and unvisualized (U). The incidence of patterns C and N was significantly higher in aneurysms with an SR ≥2.1. The rate of pattern U was significantly higher in aneurysms with an SR ≤2.0. The maximum inflow rate and the inflow rate ratio were significantly higher in aneurysms with an SR ≥2.1. The SR affected the inflow jet pattern, the maximum inflow rate, and the inflow rate ratio of UCAs. In conjunction with the SR, inflow hemodynamic analysis using 4D flow MR imaging may contribute to the risk stratification for aneurysmal rupture. (orig.)

  14. Inflow hemodynamics evaluated by using four-dimensional flow magnetic resonance imaging and the size ratio of unruptured cerebral aneurysms

    Energy Technology Data Exchange (ETDEWEB)

    Futami, Kazuya [Matto-Ishikawa Central Hospital, Department of Neurosurgery, Hakusan, Ishikawa (Japan); Nambu, Iku; Kitabayashi, Tomohiro; Sano, Hiroki; Misaki, Kouichi; Uchiyama, Naoyuki; Nakada, Mitsutoshi [Kanazawa University School of Medicine, Department of Neurosurgery, Kanazawa, Ishikawa (Japan)

    2017-04-15

    Prediction of the rupture risk is critical for the identification of unruptured cerebral aneurysms (UCAs) eligible for invasive treatments. The size ratio (SR) is a strong morphological predictor for rupture. We investigated the relationship between the inflow hemodynamics evaluated on four-dimensional (4D) flow magnetic resonance (MR) imaging and the SR to identify specific characteristics related to UCA rupture. We evaluated the inflow jet patterns and inflow hemodynamic parameters of 70 UCAs on 4D flow MR imaging and compared them among 23 aneurysms with an SR ≥2.1 and 47 aneurysms with an SR ≤2.0. Based on the shape of inflow streamline bundles with a velocity ≥75% of the maximum flow velocity in the parent artery, the inflow jet patterns were classified as concentrated (C), diffuse (D), neck-limited (N), and unvisualized (U). The incidence of patterns C and N was significantly higher in aneurysms with an SR ≥2.1. The rate of pattern U was significantly higher in aneurysms with an SR ≤2.0. The maximum inflow rate and the inflow rate ratio were significantly higher in aneurysms with an SR ≥2.1. The SR affected the inflow jet pattern, the maximum inflow rate, and the inflow rate ratio of UCAs. In conjunction with the SR, inflow hemodynamic analysis using 4D flow MR imaging may contribute to the risk stratification for aneurysmal rupture. (orig.)

  15. Extracting cardiac shapes and motion of the chick embryo heart outflow tract from four-dimensional optical coherence tomography images

    Science.gov (United States)

    Yin, Xin; Liu, Aiping; Thornburg, Kent L.; Wang, Ruikang K.; Rugonyi, Sandra

    2012-09-01

    Recent advances in optical coherence tomography (OCT), and the development of image reconstruction algorithms, enabled four-dimensional (4-D) (three-dimensional imaging over time) imaging of the embryonic heart. To further analyze and quantify the dynamics of cardiac beating, segmentation procedures that can extract the shape of the heart and its motion are needed. Most previous studies analyzed cardiac image sequences using manually extracted shapes and measurements. However, this is time consuming and subject to inter-operator variability. Automated or semi-automated analyses of 4-D cardiac OCT images, although very desirable, are also extremely challenging. This work proposes a robust algorithm to semi automatically detect and track cardiac tissue layers from 4-D OCT images of early (tubular) embryonic hearts. Our algorithm uses a two-dimensional (2-D) deformable double-line model (DLM) to detect target cardiac tissues. The detection algorithm uses a maximum-likelihood estimator and was successfully applied to 4-D in vivo OCT images of the heart outflow tract of day three chicken embryos. The extracted shapes captured the dynamics of the chick embryonic heart outflow tract wall, enabling further analysis of cardiac motion.

  16. Four-dimensional variational data assimilation for inverse modelling of atmospheric methane emissions: method and comparison with synthesis inversion

    Directory of Open Access Journals (Sweden)

    J. F. Meirink

    2008-11-01

    Full Text Available A four-dimensional variational (4D-Var data assimilation system for inverse modelling of atmospheric methane emissions is presented. The system is based on the TM5 atmospheric transport model. It can be used for assimilating large volumes of measurements, in particular satellite observations and quasi-continuous in-situ observations, and at the same time it enables the optimization of a large number of model parameters, specifically grid-scale emission rates. Furthermore, the variational method allows to estimate uncertainties in posterior emissions. Here, the system is applied to optimize monthly methane emissions over a 1-year time window on the basis of surface observations from the NOAA-ESRL network. The results are rigorously compared with an analogous inversion by Bergamaschi et al. (2007, which was based on the traditional synthesis approach. The posterior emissions as well as their uncertainties obtained in both inversions show a high degree of consistency. At the same time we illustrate the advantage of 4D-Var in reducing aggregation errors by optimizing emissions at the grid scale of the transport model. The full potential of the assimilation system is exploited in Meirink et al. (2008, who use satellite observations of column-averaged methane mixing ratios to optimize emissions at high spatial resolution, taking advantage of the zooming capability of the TM5 model.

  17. Four-dimensional echocardiography area strain combined with exercise stress echocardiography to evaluate left ventricular regional systolic function in patients with mild single vessel coronary artery stenosis.

    Science.gov (United States)

    Deng, Yan; Peng, Long; Liu, Yuan-Yuan; Yin, Li-Xue; Li, Chun-Mei; Wang, Yi; Rao, Li

    2017-09-01

    The aim of this prospective study was to assess the diagnosis value of four-dimensional echocardiography area strain (AS) combined with exercise stress echocardiography to evaluate left ventricular regional systolic function in patients with mild single vessel coronary artery stenosis. Based on treadmill exercise load status, two-dimensional conventional echocardiography and four-dimensional echocardiography area strain were performed on patients suspected coronary artery disease before coronary angiogram. Thirty patients (case group) with mild left anterior descending coronary artery stenosis (stenosis Four-dimensional echocardiography area strain combined with exercise stress echocardiography could sensitively find left ventricular regional systolic function abnormality in patients with mild single vessel coronary artery stenosis, and locate stenosis coronary artery accordingly. © 2017, Wiley Periodicals, Inc.

  18. Efficient approach for determining four-dimensional computed tomography-based internal target volume in stereotactic radiotherapy of lung cancer

    International Nuclear Information System (INIS)

    Yeo, Seung Gu; Kim, Eun Seog

    2013-01-01

    This study aimed to investigate efficient approaches for determining internal target volume (ITV) from four-dimensional computed tomography (4D CT) images used in stereotactic body radiotherapy (SBRT) for patients with early-stage non-small cell lung cancer (NSCLC). 4D CT images were analyzed for 15 patients who received SBRT for stage I NSCLC. Three different ITVs were determined as follows: combining clinical target volume (CTV) from all 10 respiratory phases (ITV 10Phases ); combining CTV from four respiratory phases, including two extreme phases (0% and 50%) plus two intermediate phases (20% and 70%) (ITV 4Phases ); and combining CTV from two extreme phases (ITV 2Phases ). The matching index (MI) of ITV 4Phases and ITV 2Phases was defined as the ratio of ITV 4Phases and ITV 2Phases , respectively, to the ITV 10Phases . The tumor motion index (TMI) was defined as the ratio of ITV 10Phases to CTV mean , which was the mean of 10 CTVs delineated on 10 respiratory phases. The ITVs were significantly different in the order of ITV 10Phases , ITV 4Phases , and ITV 2Phases (all p 4Phases was significantly higher than that of ITV 2Phases (p 4Phases was inversely related to TMI (r = -0.569, p = 0.034). In a subgroup with low TMI (n = 7), ITV 4Phases was not statistically different from ITV 10Phases (p = 0.192) and its MI was significantly higher than that of ITV 2Phases (p = 0.016). The ITV 4Phases may be an efficient approach alternative to optimal ITV 10Phases in SBRT for early-stage NSCLC with less tumor motion.

  19. A correlation study on position and volume variation of primary lung cancer during respiration by four-dimensional CT

    International Nuclear Information System (INIS)

    Zhang Yingjie; Li Jianbin; Tian Shiyu; Li Fengxiang; Fan Tingyong; Shao Qian; Xu Min; Lu Jie

    2011-01-01

    Objective: To investigate the correlation of position movement of primary tumor with interested organs and skin markers, and to investigate the correlation of volume variation of primary tumors and lungs during different respiration phases for patients with lung cancer at free breath condition scanned by four-dimensional CT (4DCT) simulation. Methods: 16 patients with lung cancer were scanned at free breath condition by simulation 4DCT which connected to a respiration-monitoring system. A coordinate system was created based on image of T 5 phase,gross tumor volume (GTV) and normal tissue structures of 10 phases were contoured. The three dimensional position variation of them were measured and their correlation were analyzed, and the same for the volume variation of GTV and lungs of 10 respiratory phases. Results: Movement range of lung cancer in different lobe differed extinct: 0.8 - 5.0 mm in upper lobe, 5.7 -5.9 mm in middle lobe and 10.2 - 13.7 mm in lower lobe, respectively. Movement range of lung cancer in three dimensional direction was different: z-axis 4.3 mm ± 4.3 mm > y-axis 2.2 mm ± 1.0 mm > x-axis 1.7 mm ± 1.5 mm (χ 2 =16.22, P =0.000), respectively. There was no statistical significant correlation for movement vector of GTV and interested structures (r =-0.50 - -0.01, P =0.058 - -0.961), nor for volume variation of tumor and lung (r =0.23, P =0.520). Conclusions: Based on 4DCT, statistically significant differences of GTV centroid movement are observed at different pulmonary lobes and in three dimensional directions. So individual 4DCT measurement is necessary for definition of internal target volume margin for lung cancer. (authors)

  20. Quantification of Mediastinal and Hilar Lymph Node Movement Using Four-Dimensional Computed Tomography Scan: Implications for Radiation Treatment Planning

    International Nuclear Information System (INIS)

    Sher, David J.; Wolfgang, John A.; Niemierko, Andrzej; Choi, Noah C.

    2007-01-01

    Purpose: To quantitatively describe mediastinal and hilar lymph node movement in patients with lymph node-positive lung cancer. Methods and Materials: Twenty-four patients with lung cancer who underwent four-dimensional computed tomography scanning at Massachusetts General Hospital were included in the study. The maximum extent of superior motion of the superior border was measured, as well as the maximum inferior movement of the inferior border. The average of these two values is defined as the peak-to-peak movement. This process was repeated for mediolateral (ML) and anterior-posterior (AP) movement. Linear regression was used to determine lymph node characteristics associated with peak-to-peak movement. Various uniform expansions were investigated to determine the expansion margins necessary to ensure complete internal target volume (ITV) coverage. Results: The mean peak-to-peak displacements of paratracheal lymph nodes were 4 mm (craniocaudal [CC]), 2 mm (ML), and 2 mm (AP). For subcarinal lymph nodes, the mean peak-to-peak movements were 6 mm (CC), 4 mm (ML), and 2 mm (AP). The mean peak-to-peak displacements of hilar lymph nodes were 7 mm (CC), 1 mm (ML), and 4 mm (AP). On multivariate analysis, lymph node station and lymph node size were significantly related to peak-to-peak movement. Expansions of 8 mm for paratracheal nodes and 13 mm for subcarinal and hilar nodes would have been necessary to cover the ITV of 95% of these nodal masses. Conclusions: Subcarinal and hilar lymph nodes may move substantially throughout the respiratory cycle. In the absence of patient-specific information on nodal motion, expansions of at least 8 mm, 13 mm, and 13 mm should be considered to cover the ITV of paratracheal, subcarinal, and hilar lymph nodes, respectively

  1. A four-dimensional motion field atlas of the tongue from tagged and cine magnetic resonance imaging

    Science.gov (United States)

    Xing, Fangxu; Prince, Jerry L.; Stone, Maureen; Wedeen, Van J.; El Fakhri, Georges; Woo, Jonghye

    2017-02-01

    Representation of human tongue motion using three-dimensional vector fields over time can be used to better understand tongue function during speech, swallowing, and other lingual behaviors. To characterize the inter-subject variability of the tongue's shape and motion of a population carrying out one of these functions it is desirable to build a statistical model of the four-dimensional (4D) tongue. In this paper, we propose a method to construct a spatio-temporal atlas of tongue motion using magnetic resonance (MR) images acquired from fourteen healthy human subjects. First, cine MR images revealing the anatomical features of the tongue are used to construct a 4D intensity image atlas. Second, tagged MR images acquired to capture internal motion are used to compute a dense motion field at each time frame using a phase-based motion tracking method. Third, motion fields from each subject are pulled back to the cine atlas space using the deformation fields computed during the cine atlas construction. Finally, a spatio-temporal motion field atlas is created to show a sequence of mean motion fields and their inter-subject variation. The quality of the atlas was evaluated by deforming cine images in the atlas space. Comparison between deformed and original cine images showed high correspondence. The proposed method provides a quantitative representation to observe the commonality and variability of the tongue motion field for the first time, and shows potential in evaluation of common properties such as strains and other tensors based on motion fields.

  2. Estimation of emission adjustments from the application of four-dimensional data assimilation to photochemical air quality modeling

    International Nuclear Information System (INIS)

    Mendoza-Dominguez, A.; Russell, A.G.

    2001-01-01

    Four-dimensional data assimilation applied to photochemical air quality modeling is used to suggest adjustments to the emissions inventory of the Atlanta, Georgia metropolitan area. In this approach, a three-dimensional air quality model, coupled with direct sensitivity analysis, develops spatially and temporally varying concentration and sensitivity fields that account for chemical and physical processing, and receptor analysis is used to adjust source strengths. Proposed changes to domain-wide NO x , volatile organic compounds (VOCs) and CO emissions from anthropogenic sources and for VOC emissions from biogenic sources were estimated, as well as modifications to sources based on their spatial location (urban vs. rural areas). In general, domain-wide anthropogenic VOC emissions were increased approximately two times their base case level to best match observations, domain-wide anthropogenic NO x and biogenic VOC emissions (BEIS2 estimates) remained close to their base case value and domain-wide CO emissions were decreased. Adjustments for anthropogenic NO x emissions increased their level of uncertainty when adjustments were computed for mobile and area sources (or urban and rural sources) separately, due in part to the poor spatial resolution of the observation field of nitrogen-containing species. Estimated changes to CO emissions also suffer from poor spatial resolution of the measurements. Results suggest that rural anthropogenic VOC emissions appear to be severely underpredicted. The FDDA approach was also used to investigate the speciation profiles of VOC emissions, and results warrant revision of these profiles. In general, the results obtained here are consistent with what are viewed as the current deficiencies in emissions inventories as derived by other top-down techniques, such as tunnel studies and analysis of ambient measurements. (Author)

  3. Quantification of respiration-induced esophageal tumor motion using fiducial markers and four-dimensional computed tomography.

    Science.gov (United States)

    Jin, Peng; Hulshof, Maarten C C M; de Jong, Rianne; van Hooft, Jeanin E; Bel, Arjan; Alderliesten, Tanja

    2016-03-01

    Respiration-induced tumor motion is an important geometrical uncertainty in esophageal cancer radiation therapy. The aim of this study was to quantify this motion using fiducial markers and four-dimensional computed tomography (4DCT). Twenty esophageal cancer patients underwent endoscopy-guided marker implantation in the tumor volume and 4DCT acquisition. The 4DCT data were sorted into 10 breathing phases and the end-of-inhalation phase was selected as reference. We quantified for each visible marker (n=60) the motion in each phase and derived the peak-to-peak motion magnitude throughout the breathing cycle. The motion was quantified and analyzed for four different regions and in three orthogonal directions. The median(interquartile range) of the peak-to-peak magnitudes of the respiration-induced marker motion (left-right/anterior-posterior/cranial-caudal) was 1.5(0.5)/1.6(0.5)/2.9(1.4) mm for the proximal esophagus (n=6), 1.5(1.4)/1.4(1.3)/3.7(2.6) mm for the middle esophagus (n=12), 2.6(1.3)/3.3(1.8)/5.4(2.9) mm for the distal esophagus (n=25), and 3.7(2.1)/5.3(1.8)/8.2(3.1) mm for the proximal stomach (n=17). The variations in the results between the three directions, four regions, and patients suggest the need of individualized region-dependent anisotropic internal margins. Therefore, we recommend using markers with 4DCT to patient-specifically adapt the internal target volume (ITV). Without 4DCT, 3DCTs at the end-of-inhalation and end-of-exhalation phases could be alternatively applied for ITV individualization. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  4. Correlation of primary middle and distal esophageal cancers motion with surrounding tissues using four-dimensional computed tomography.

    Science.gov (United States)

    Wang, Wei; Li, Jianbin; Zhang, Yingjie; Shao, Qian; Xu, Min; Guo, Bing; Shang, Dongping

    2016-01-01

    To investigate the correlation of gross tumor volume (GTV) motion with the structure of interest (SOI) motion and volume variation for middle and distal esophageal cancers using four-dimensional computed tomography (4DCT). Thirty-three patients with middle or distal esophageal carcinoma underwent 4DCT simulation scan during free breathing. All image sets were registered with 0% phase, and the GTV, apex of diaphragm, lung, and heart were delineated on each phase of the 4DCT data. The position of GTV and SOI was identified in all 4DCT phases, and the volume of lung and heart was also achieved. The phase relationship between the GTV and SOI was estimated through Pearson's correlation test. The mean peak-to-peak displacement of all primary tumors in the lateral (LR), anteroposterior (AP), and superoinferior (SI) directions was 0.13 cm, 0.20 cm, and 0.30 cm, respectively. The SI peak-to-peak motion of the GTV was defined as the greatest magnitude of motion. The displacement of GTV correlated well with heart in three dimensions and significantly associated with bilateral lung in LR and SI directions. A significant correlation was found between the GTV and apex of the diaphragm in SI direction (r left=0.918 and r right=0.928). A significant inverse correlation was found between GTV motion and varying lung volume, but the correlation was not significant with heart (r LR=-0.530, r AP=-0.531, and r SI=-0.588) during respiratory cycle. For middle and distal esophageal cancers, GTV should expand asymmetric internal margins. The primary tumor motion has quite good correlation with diaphragm, heart, and lung.

  5. TH-E-17A-05: Optimizing Four Dimensional Cone Beam Computed Tomography Projection Allocation to Respiratory Bins

    International Nuclear Information System (INIS)

    OBrien, R; Shieh, C; Kipritidis, J; Keall, P

    2014-01-01

    Purpose: Four dimensional cone beam computed tomography (4DCBCT) is an emerging image guidance strategy but it can suffer from poor image quality. To avoid repeating scans it is beneficial to make the best use of the imaging data obtained. For conventional 4DCBCT the location and size of respiratory bins is fixed and projections are allocated to the respiratory bin within which it falls. Strictly adhering to this rule is unnecessary and can compromise image quality. In this study we optimize the size and location of respiratory bins and allow projections to be sourced from adjacent phases of the respiratory cycle. Methods: A mathematical optimization framework using mixed integer quadratic programming has been developed that determines when to source projections from adjacent respiratory bins and optimizes the size and location of the bins. The method, which we will call projection sharing, runs in under 2 seconds of CPU time. Five 4DCBCT datasets of stage III-IV lung cancer patients were used to test the algorithm. The standard deviation of the angular separation between projections (SD-A) and the standard deviation in the volume of the reconstructed fiducial gold coil (SD-V) were used as proxies to measure streaking artefacts and motion blur respectively. Results: The SD-A using displacement binning and projection sharing was 30%–50% smaller than conventional phase based binning and 59%–76% smaller than conventional displacement binning indicating more uniformly spaced projections and fewer streaking artefacts. The SD-V was 20–90% smaller when using projection sharing than using conventional phase based binning suggesting more uniform marker segmentation and less motion blur. Conclusion: Image quality was visibly and significantly improved with projection sharing. Projection sharing does not require any modifications to existing hardware and offers a more robust replacement to phase based binning, or, an option if phase based reconstruction is not of a

  6. Dynamic measurement of the optical properties of bovine enamel demineralization models using four-dimensional optical coherence tomography

    Science.gov (United States)

    Aden, Abdirahman; Anthony, Arthi; Brigi, Carel; Merchant, Muhammad Sabih; Siraj, Huda; Tomlins, Peter H.

    2017-07-01

    Dental enamel mineral loss is multifactorial and is consequently explored using a variety of in vitro models. Important factors include the presence of acidic pH and its specific ionic composition, which can both influence lesion characteristics. Optical coherence tomography (OCT) has been demonstrated as a promising tool for studying dental enamel demineralization. However, OCT-based characterization and comparison of demineralization model dynamics are challenging without a consistent experimental environment. Therefore, an automated four-dimensional OCT system was integrated with a multispecimen flow cell to measure and compare the optical properties of subsurface enamel demineralization in different models. This configuration was entirely automated, thus mitigating any need to disturb the specimens and ensuring spatial registration of OCT image volumes at multiple time points. Twelve bovine enamel disks were divided equally among three model groups. The model demineralization solutions were citric acid (pH 3.8), acetic acid (pH 4.0), and acetic acid with added calcium and phosphate (pH 4.4). Bovine specimens were exposed to the solution continuously for 48 h. Three-dimensional OCT data were obtained automatically from each specimen at a minimum of 1-h intervals from the same location within each specimen. Lesion dynamics were measured in terms of the depth below the surface to which the lesion extended and the attenuation coefficient. The net loss of surface enamel was also measured for comparison. Similarities between the dynamics of each model were observed, although there were also distinct characteristic differences. Notably, the attenuation coefficients showed a systematic offset and temporal shift with respect to the different models. Furthermore, the lesion depth curves displayed a discontinuous increase several hours after the initial acid challenge. This work demonstrated the capability of OCT to distinguish between different enamel demineralization

  7. Dissipation of the tilting degree of freedom in heavy-ion-induced fission from four-dimensional Langevin dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Nadtochy, P.N. [Omsk State Technical University, Omsk (Russian Federation); Ryabov, E.G.; Cheredov, A.V.; Adeev, G.D. [Omsk State University, Omsk (Russian Federation)

    2016-10-15

    A stochastic approach based on four-dimensional Langevin fission dynamics is applied to the calculation of a wide set of experimental observables of excited compound nuclei from {sup 199}Pb to {sup 248}Cf formed in reactions induced by heavy ions. In the model under investigation, the tilting degree of freedom (K coordinate) representing the projection of the total angular momentum onto the symmetry axis of the nucleus is taken into account in addition to three collective shape coordinates introduced on the basis of {c,h,α} parametrization. The evolution of the K coordinate is described by means of the Langevin equation in the overdamped regime. The friction tensor for the shape collective coordinates is calculated under the assumption of the modified version of the one-body dissipation mechanism, where the reduction coefficient k{sub s} of the contribution from the ''wall'' formula is introduced. The calculations are performed both for the constant values of the coefficient k{sub s} and for the coordinate-dependent reduction coefficient k{sub s}(q) which is found on the basis of the ''chaos-weighted wall formula''. Different possibilities of the deformation-dependent dissipation coefficient (γ{sub K}) for the K coordinate are investigated. The presented results demonstrate that an impact of the k{sub s} and γ{sub K} parameters on the calculated observable fission characteristics can be selectively probed. It was found that it is possible to describe the experimental data consistently with the deformation-dependent γ{sub K}(q) coefficient for shapes featuring a neck, which predicts quite small values of γ{sub K} = 0.0077 (MeV zs){sup -1/2} and constant γ{sub K} = 0.1 -0.4 (MeV zs){sup -1/2} for compact shapes featuring no neck. (orig.)

  8. Airflow and air quality simulations over the western mountainous region with a four-dimensional data assimilation technique

    Science.gov (United States)

    Yamada, Tetsuji; Kao, Chih-Yue; Bunker, Susan

    We apply a three-dimensional meteorological model with a four-dimensional data assimilation (4-DDA) technique to simulate diurnal variations of wind, temperature, water vapor, and turbulence in a region extending from the west coast to east of the Rockies and from northern Mexico to Wyoming. The wind data taken during the 1985 SCENES ( Subregional Cooperative Electric Utility, Dept. of Defense, National Park Service, and Environmental Protection Agency Study on Visibility) field experiments are successfully assimilated into the model through the 4-DDA technique by 'nudging' the modeled winds toward the observed winds. The modeled winds and turbulence fields are then used in a Lagrangian random-particle statistical model to investigate how pollutants from potential sources are transported and diffused. Finally, we calculate the ground concentrations through a kernel density estimator. Two scenarios in different weather patterns are investigated with simulation periods up to 6 days. One is associated with the evolution of a surface cold front and the other under a high-pressure stagnant condition. In the frontal case, the impact of air-mass movement on the ground concentrations of pollutants released from the Los Angeles area is well depicted by the model. Also, the pollutants produced from Los Angeles can be transported to the Grand Canyon area within 24 h. However, if we use only the data that were obtained from the regular NWS rawinsonde network, whose temporal and spatial resolutions are coarser than those of the special network, the plume goes north-northeast and never reaches the Grand Canyon area. In the stagnant case, the pollutants meander around the source area and can have significant impact on local air quality.

  9. Dosimetric variation due to CT inter-slice spacing in four-dimensional carbon beam lung therapy

    International Nuclear Information System (INIS)

    Kumagai, Motoki; Mori, Shinichiro; Kandatsu, Susumu; Baba, Masayuki; Sharp, Gregory C; Asakura, Hiroshi; Endo, Masahiro

    2009-01-01

    When CT data with thick slice thickness are used in treatment planning, geometrical uncertainty may induce dosimetric errors. We evaluated carbon ion dose variations due to different CT slice thicknesses using a four-dimensional (4D) carbon ion beam dose calculation, and compared results between ungated and gated respiratory strategies. Seven lung patients were scanned in 4D mode with a 0.5 mm slice thickness using a 256-multi-slice CT scanner. CT images were averaged with various numbers of images to simulate reconstructed images with various slice thicknesses (0.5-5.0 mm). Two scenarios were studied (respiratory-ungated and -gated strategies). Range compensators were designed for each of the CT volumes with coarse inter-slice spacing to cover the internal target volume (ITV), as defined from 4DCT. Carbon ion dose distribution was computed for each resulting ITV on the 0.5 mm slice 4DCT data. The accumulated dose distribution was then calculated using deformable registration for 4D dose assessment. The magnitude of over- and under-dosage was found to be larger with the use of range compensators designed with a coarser inter-slice spacing than those obtained with a 0.5 mm slice thickness. Although no under-dosage was observed within the clinical target volume (CTV) region, D95 remained at over 97% of the prescribed dose for the ungated strategy and 95% for the gated strategy for all slice thicknesses. An inter-slice spacing of less than 3 mm may be able to minimize dose variation between the ungated and gated strategies. Although volumes with increased inter-slice spacing may reduce geometrical accuracy at a certain respiratory phase, this does not significantly affect delivery of the accumulated dose to the target during the treatment course.

  10. NMR imaging

    International Nuclear Information System (INIS)

    Ouchi, Toshihiro; Steiner, R.E.

    1984-01-01

    Three epidermoid and two dermoid tumours, pathologically proven, were examined by NMR and CT scans. Although most brain tumours have a low signal with a long T 1 , a dermoid cyst and one of the two components of the other dermoid tumour had a high signal and therefore a short T 1 . All three epidermoid tumours had a low signal and a long T 1 . Because of the high level contrast between some of the tumours and cerebrospinal fluid, NMR is helpful to detect the lesion. Neither of the liquid fluid levels in the tumour cysts or floating fat in the subarachnoid space was recognized in one patients, but the fine leakage of the content from the epidermoid cyst into the lateral ventricle was detected on a saturation recovery 1000 image in one case. (author)

  11. Mid-ventilation CT scan construction from four-dimensional respiration-correlated CT scans for radiotherapy planning of lung cancer patients

    NARCIS (Netherlands)

    Wolthaus, Jochem W. H.; Schneider, Christoph; Sonke, Jan-Jakob; van Herk, Marcel; Belderbos, José S. A.; Rossi, Maddalena M. G.; Lebesque, Joos V.; Damen, Eugène M. F.

    2006-01-01

    PURPOSE: Four-dimensional (4D) respiration-correlated imaging techniques can be used to obtain (respiration) artifact-free computed tomography (CT) images of the thorax. Current radiotherapy planning systems, however, do not accommodate 4D-CT data. The purpose of this study was to develop a simple,

  12. Real-Space Imaging of Carrier Dynamics of Materials Surfaces by Second-Generation Four-Dimensional Scanning Ultrafast Electron Microscopy

    KAUST Repository

    Sun, Jingya; Melnikov, Vasily; Khan, Jafar Iqbal; Mohammed, Omar F.

    2015-01-01

    , we establish a second generation of four-dimensional scanning ultrafast electron microscopy (4D S-UEM) and demonstrate the ability to record time-resolved images (snapshots) of material surfaces with 650 fs and ∼5 nm temporal and spatial resolutions

  13. To what extent does the anxiety scale of the Four-Dimensional Symptom Questionnaire (4DSQ) detect specific types of anxiety disorder in primary care? A psychometric study

    NARCIS (Netherlands)

    Terluin, B.; Oosterbaan, D.B.; Brouwers, E.P.; Straten, A. van; Ven, P.M. van de; Langerak, W.; Marwijk, H.W.J. van

    2014-01-01

    BACKGROUND: Anxiety scales may help primary care physicians to detect specific anxiety disorders among the many emotionally distressed patients presenting in primary care. The anxiety scale of the Four-Dimensional Symptom Questionnaire (4DSQ) consists of an admixture of symptoms of specific anxiety

  14. To what extent does the anxiety scale of the Four-Dimensional Symptom Questionnaire (4DSQ) detect specific types of anxiety disorder in primary care?

    NARCIS (Netherlands)

    Terluin, B.; Oosterbaan, D.B.; Brouwers, E.P.; van Straten, A.; van de Ven, P.M.; Langerak, W.; van Marwijk, H.W.

    2014-01-01

    Background: Anxiety scales may help primary care physicians to detect specific anxiety disorders among the many emotionally distressed patients presenting in primary care. The anxiety scale of the Four-Dimensional Symptom Questionnaire (4DSQ) consists of an admixture of symptoms of specific anxiety

  15. The Four-Dimensional Symptom Questionnaire (4DSQ): a validation study of a multidimensional self-report questionnaire to assess distress, depression, anxiety and somatization

    NARCIS (Netherlands)

    Terluin, B.; van Marwijk, H.W.J.; Ader, H.J.; de Vet, H.C.W.; Penninx, B.W.J.H.; Hermens, M.L.M.; van Boeijen, C.A.; van Balkom, A.J.L.M.; van der Klink, J.J.L.; Stalman, W.A.B.

    2006-01-01

    Background: The Four-Dimensional Symptom Questionnaire (4DSQ) is a self-report questionnaire that has been developed in primary care to distinguish non-specific general distress from depression, anxiety and somatization. The purpose of this paper is to evaluate its criterion and construct validity.

  16. The Four-Dimensional Symptom Questionnaire (4DSQ) in the general population: scale structure, reliability, measurement invariance and normative data : A cross-sectional survey

    NARCIS (Netherlands)

    Terluin, B.; Smits, N.; Brouwers, E.P.M.; De Vet, H.C.W.

    2016-01-01

    Background The Four-Dimensional Symptom Questionnaire (4DSQ) is a self-report questionnaire measuring distress, depression, anxiety and somatization with separate scales. The 4DSQ has extensively been validated in clinical samples, especially from primary care settings. Information about measurement

  17. The Four-Dimensional Symptom Questionnaire (4DSQ) in the general population : scale structure, reliability, measurement invariance and normative data: a cross-sectional survey

    NARCIS (Netherlands)

    Terluin, B.; Smits, N.; Brouwers, E.P.M.; de Vet, H.C.W.

    2016-01-01

    Background: The Four-Dimensional Symptom Questionnaire (4DSQ) is a self-report questionnaire measuring distress, depression, anxiety and somatization with separate scales. The 4DSQ has extensively been validated in clinical samples, especially from primary care settings. Information about

  18. To what extent does the anxiety scale of the Four Dimensional Symptom Questionnaire (4DSQ) detect specific types of anxiety disorder in primary care? : A psychometric study

    NARCIS (Netherlands)

    Terluin, B.; Oosterbaan, D.B.; Brouwers, E.P.M.; van Straten, A.H.M.; van de Ven, P.; Langerak, W.; van Marwijk, H.W.J.

    2014-01-01

    Background Anxiety scales may help primary care physicians to detect specific anxiety disorders among the many emotionally distressed patients presenting in primary care. The anxiety scale of the Four-Dimensional Symptom Questionnaire (4DSQ) consists of an admixture of symptoms of specific anxiety

  19. Planning Study Comparison of Real-Time Target Tracking and Four-Dimensional Inverse Planning for Managing Patient Respiratory Motion

    International Nuclear Information System (INIS)

    Zhang Peng; Hugo, Geoffrey D.; Yan Di

    2008-01-01

    Purpose: Real-time target tracking (RT-TT) and four-dimensional inverse planning (4D-IP) are two potential methods to manage respiratory target motion. In this study, we evaluated each method using the cumulative dose-volume criteria in lung cancer radiotherapy. Methods and Materials: Respiration-correlated computed tomography scans were acquired for 4 patients. Deformable image registration was applied to generate a displacement mapping for each phase image of the respiration-correlated computed tomography images. First, the dose distribution for the organs of interest obtained from an idealized RT-TT technique was evaluated, assuming perfect knowledge of organ motion and beam tracking. Inverse planning was performed on each phase image separately. The treatment dose to the organs of interest was then accumulated from the optimized plans. Second, 4D-IP was performed using the probability density function of respiratory motion. The beam arrangement, prescription dose, and objectives were consistent in both planning methods. The dose-volume and equivalent uniform dose in the target volume, lung, heart, and spinal cord were used for the evaluation. Results: The cumulative dose in the target was similar for both techniques. The equivalent uniform dose of the lung, heart, and spinal cord was 4.6 ± 2.2, 11 ± 4.4, and 11 ± 6.6 Gy for RT-TT with a 0-mm target margin, 5.2 ± 3.1, 12 ± 5.9, and 12 ± 7.8 Gy for RT-TT with a 2-mm target margin, and 5.3 ± 2.3, 11.9 ± 5.0, and 12 ± 5.6 Gy for 4D-IP, respectively. Conclusion: The results of our study have shown that 4D-IP can achieve plans similar to those achieved by RT-TT. Considering clinical implementation, 4D-IP could be a more reliable and practical method to manage patient respiration-induced motion

  20. Motion-map constrained image reconstruction (MCIR): Application to four-dimensional cone-beam computed tomography

    International Nuclear Information System (INIS)

    Park, Justin C.; Kim, Jin Sung; Park, Sung Ho; Liu, Zhaowei; Song, Bongyong; Song, William Y.

    2013-01-01

    Purpose: Utilization of respiratory correlated four-dimensional cone-beam computed tomography (4DCBCT) has enabled verification of internal target motion and volume immediately prior to treatment. However, with current standard CBCT scan, 4DCBCT poses challenge for reconstruction due to the fact that multiple phase binning leads to insufficient number of projection data to reconstruct and thus cause streaking artifacts. The purpose of this study is to develop a novel 4DCBCT reconstruction algorithm framework called motion-map constrained image reconstruction (MCIR), that allows reconstruction of high quality and high phase resolution 4DCBCT images with no more than the imaging dose as well as projections used in a standard free breathing 3DCBCT (FB-3DCBCT) scan.Methods: The unknown 4DCBCT volume at each phase was mathematically modeled as a combination of FB-3DCBCT and phase-specific update vector which has an associated motion-map matrix. The motion-map matrix, which is the key innovation of the MCIR algorithm, was defined as the matrix that distinguishes voxels that are moving from stationary ones. This 4DCBCT model was then reconstructed with compressed sensing (CS) reconstruction framework such that the voxels with high motion would be aggressively updated by the phase-wise sorted projections and the voxels with less motion would be minimally updated to preserve the FB-3DCBCT. To evaluate the performance of our proposed MCIR algorithm, we evaluated both numerical phantoms and a lung cancer patient. The results were then compared with the (1) clinical FB-3DCBCT reconstructed using the FDK, (2) 4DCBCT reconstructed using the FDK, and (3) 4DCBCT reconstructed using the well-known prior image constrained compressed sensing (PICCS).Results: Examination of the MCIR algorithm showed that high phase-resolved 4DCBCT with sets of up to 20 phases using a typical FB-3DCBCT scan could be reconstructed without compromising the image quality. Moreover, in comparison with

  1. An analysis of respiratory induced kidney motion on four-dimensional computed tomography and its implications for stereotactic kidney radiotherapy

    International Nuclear Information System (INIS)

    Siva, Shankar; Pham, Daniel; Gill, Suki; Bressel, Mathias; Dang, Kim; Devereux, Thomas; Kron, Tomas; Foroudi, Farshad

    2013-01-01

    Stereotactic ablative body radiotherapy (SABR) is an emerging treatment modality for primary renal cell carcinoma. To account for respiratory-induced target motion, an internal target volume (ITV) concept is often used in treatment planning of SABR. The purpose of this study is to assess patterns of kidney motion and investigate potential surrogates of kidney displacement with the view of ITV verification during treatment. Datasets from 71 consecutive patients with free breathing four-dimensional computed tomography (4DCT) planning scans were included in this study. The displacement of the left and right hemi-diaphragm, liver dome and abdominal wall were measured and tested for correlation with the displacement of the both kidneys and patient breathing frequency. Nine patients were excluded due to severe banding artifact. Of 62 evaluable patients, the median age was 68 years, with 41 male patients and 21 female patients. The mean (range) of the maximum, minimum and average breathing frequency throughout the 4DCTs were 20.1 (11–38), 15.1 (9–24) and 17.3 (9–27.5) breaths per minute, respectively. The mean (interquartile range) displacement of the left and right kidneys was 0.74 cm (0.45-0.98 cm) and 0.75 cm (0.49-0.97) respectively. The amplitude of liver-dome motion was correlated with right kidney displacement (r=0.52, p<0.001), but not with left kidney displacement (p=0.796). There was a statistically significant correlation between the magnitude of right kidney displacement and that of abdominal displacement (r=0.36, p=0.004), but not the left kidney (r=0.24, p=0.056). Hemi-diaphragm displacements were correlated with kidney displacements respectively, with a weaker correlation for the left kidney/left diaphragm (r=0.45, [95% CI 0.22 to 0.63], p=<0.001) than for the right kidney/right diaphragm (r=0.57, [95% CI 0.37 to 0.72], p=<0.001). For the majority of patients, maximal left and right kidney displacement is subcentimeter in magnitude. The magnitude of

  2. Correlation of primary middle and distal esophageal cancers motion with surrounding tissues using four-dimensional computed tomography

    Directory of Open Access Journals (Sweden)

    Wang W

    2016-06-01

    Full Text Available Wei Wang,1 Jianbin Li,1 Yingjie Zhang,1 Qian Shao,1 Min Xu,1 Bing Guo,1 Dongping Shang2 1Department of Radiation Oncology, 2Department of Big Bore CT Room, Shandong Cancer Hospital Affiliated to Shandong University, Shandong Academy of Medical Sciences, Jinan, Shandong, People’s Republic of China Purpose: To investigate the correlation of gross tumor volume (GTV motion with the structure of interest (SOI motion and volume variation for middle and distal esophageal cancers using four-dimensional computed tomography (4DCT.Patients and methods: Thirty-three patients with middle or distal esophageal carcinoma underwent 4DCT simulation scan during free breathing. All image sets were registered with 0% phase, and the GTV, apex of diaphragm, lung, and heart were delineated on each phase of the 4DCT data. The position of GTV and SOI was identified in all 4DCT phases, and the volume of lung and heart was also achieved. The phase relationship between the GTV and SOI was estimated through Pearson’s correlation test.Results: The mean peak-to-peak displacement of all primary tumors in the lateral (LR, anteroposterior (AP, and superoinferior (SI directions was 0.13 cm, 0.20 cm, and 0.30 cm, respectively. The SI peak-to-peak motion of the GTV was defined as the greatest magnitude of motion. The displacement of GTV correlated well with heart in three dimensions and significantly associated with bilateral lung in LR and SI directions. A significant correlation was found between the GTV and apex of the diaphragm in SI direction (rleft=0.918 and rright=0.928. A significant inverse correlation was found between GTV motion and varying lung volume, but the correlation was not significant with heart (rLR=–0.530, rAP=–0.531, and rSI=–0.588 during respiratory cycle.Conclusion: For middle and distal esophageal cancers, GTV should expand asymmetric internal margins. The primary tumor motion has quite good correlation with diaphragm, heart, and lung. Keywords

  3. Improving thoracic four-dimensional cone-beam CT reconstruction with anatomical-adaptive image regularization (AAIR)

    International Nuclear Information System (INIS)

    Shieh, Chun-Chien; Kipritidis, John; O'Brien, Ricky T; Cooper, Benjamin J; Keall, Paul J; Kuncic, Zdenka

    2015-01-01

    Total-variation (TV) minimization reconstructions can significantly reduce noise and streaks in thoracic four-dimensional cone-beam computed tomography (4D CBCT) images compared to the Feldkamp–Davis–Kress (FDK) algorithm currently used in practice. TV minimization reconstructions are, however, prone to over-smoothing anatomical details and are also computationally inefficient. The aim of this study is to demonstrate a proof of concept that these disadvantages can be overcome by incorporating the general knowledge of the thoracic anatomy via anatomy segmentation into the reconstruction. The proposed method, referred as the anatomical-adaptive image regularization (AAIR) method, utilizes the adaptive-steepest-descent projection-onto-convex-sets (ASD-POCS) framework, but introduces an additional anatomy segmentation step in every iteration. The anatomy segmentation information is implemented in the reconstruction using a heuristic approach to adaptively suppress over-smoothing at anatomical structures of interest. The performance of AAIR depends on parameters describing the weighting of the anatomy segmentation prior and segmentation threshold values. A sensitivity study revealed that the reconstruction outcome is not sensitive to these parameters as long as they are chosen within a suitable range. AAIR was validated using a digital phantom and a patient scan and was compared to FDK, ASD-POCS and the prior image constrained compressed sensing (PICCS) method. For the phantom case, AAIR reconstruction was quantitatively shown to be the most accurate as indicated by the mean absolute difference and the structural similarity index. For the patient case, AAIR resulted in the highest signal-to-noise ratio (i.e. the lowest level of noise and streaking) and the highest contrast-to-noise ratios for the tumor and the bony anatomy (i.e. the best visibility of anatomical details). Overall, AAIR was much less prone to over-smoothing anatomical details compared to ASD-POCS and

  4. Motion-map constrained image reconstruction (MCIR): Application to four-dimensional cone-beam computed tomography

    Energy Technology Data Exchange (ETDEWEB)

    Park, Justin C. [Center for Advanced Radiotherapy Technologies and Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California 92093 and Department of Electrical and Computer Engineering, University of California San Diego, La Jolla, California 92093 (United States); Kim, Jin Sung [Department of Radiation Oncology, Samsung Medical Center, Seoul 135-710 (Korea, Republic of); Park, Sung Ho [Department of Medical Physics, Asan Medical Center, College of Medicine, University of Ulsan, Seoul 138-736 (Korea, Republic of); Liu, Zhaowei [Department of Electrical and Computer Engineering, University of California San Diego, La Jolla, California 92093 (United States); Song, Bongyong; Song, William Y. [Center for Advanced Radiotherapy Technologies and Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California 92093 (United States)

    2013-12-15

    Purpose: Utilization of respiratory correlated four-dimensional cone-beam computed tomography (4DCBCT) has enabled verification of internal target motion and volume immediately prior to treatment. However, with current standard CBCT scan, 4DCBCT poses challenge for reconstruction due to the fact that multiple phase binning leads to insufficient number of projection data to reconstruct and thus cause streaking artifacts. The purpose of this study is to develop a novel 4DCBCT reconstruction algorithm framework called motion-map constrained image reconstruction (MCIR), that allows reconstruction of high quality and high phase resolution 4DCBCT images with no more than the imaging dose as well as projections used in a standard free breathing 3DCBCT (FB-3DCBCT) scan.Methods: The unknown 4DCBCT volume at each phase was mathematically modeled as a combination of FB-3DCBCT and phase-specific update vector which has an associated motion-map matrix. The motion-map matrix, which is the key innovation of the MCIR algorithm, was defined as the matrix that distinguishes voxels that are moving from stationary ones. This 4DCBCT model was then reconstructed with compressed sensing (CS) reconstruction framework such that the voxels with high motion would be aggressively updated by the phase-wise sorted projections and the voxels with less motion would be minimally updated to preserve the FB-3DCBCT. To evaluate the performance of our proposed MCIR algorithm, we evaluated both numerical phantoms and a lung cancer patient. The results were then compared with the (1) clinical FB-3DCBCT reconstructed using the FDK, (2) 4DCBCT reconstructed using the FDK, and (3) 4DCBCT reconstructed using the well-known prior image constrained compressed sensing (PICCS).Results: Examination of the MCIR algorithm showed that high phase-resolved 4DCBCT with sets of up to 20 phases using a typical FB-3DCBCT scan could be reconstructed without compromising the image quality. Moreover, in comparison with

  5. Quality assurance device for four-dimensional IMRT or SBRT and respiratory gating using patient-specific intrafraction motion kernels.

    Science.gov (United States)

    Nelms, Benjamin E; Ehler, Eric; Bragg, Henry; Tomé, Wolfgang A

    2007-09-17

    Emerging technologies such as four-dimensional computed tomography (4D CT) and implanted beacons are expected to allow clinicians to accurately model intrafraction motion and to quantitatively estimate internal target volumes (ITVs) for radiation therapy involving moving targets. In the case of intensity-modulated (IMRT) and stereotactic body radiation therapy (SBRT) delivery, clinicians must consider the interplay between the temporal nature of the modulation and the target motion within the ITV. A need exists for a 4D IMRT/SBRT quality assurance (QA) device that can incorporate and analyze customized intrafraction motion as it relates to dose delivery and respiratory gating. We built a 4D IMRT/SBRT prototype device and entered (X, Y, Z)(T) coordinates representing a motion kernel into a software application that 1. transformed the kernel into beam-specific two-dimensional (2D) motion "projections," 2. previewed the motion in real time, and 3. drove a recision X-Y motorized device that had, atop it, a mounted planar IMRT QA measurement device. The detectors that intersected the target in the beam's-eye-view of any single phase of the breathing cycle (a small subset of all the detectors) were defined as "target detectors" to be analyzed for dose uniformity between multiple fractions. Data regarding the use of this device to quantify dose variation fraction-to-fraction resulting from target motion (for several delivery modalities and with and without gating) have been recently published. A combined software and hardware solution for patient-customized 4D IMRT/SBRT QA is an effective tool for assessing IMRT delivery under conditions of intrafraction motion. The 4D IMRT QA device accurately reproduced the projected motion kernels for all beam's-eye-view motion kernels. This device has been proved to, effectively quantify the degradation in dose uniformity resulting from a moving target within a static planning target volume, and, integrate with a commercial

  6. Four-dimensional distribution of the 2010 Eyjafjallajökull volcanic cloud over Europe observed by EARLINET

    Directory of Open Access Journals (Sweden)

    G. Pappalardo

    2013-04-01

    Full Text Available The eruption of the Icelandic volcano Eyjafjallajökull in April–May 2010 represents a "natural experiment" to study the impact of volcanic emissions on a continental scale. For the first time, quantitative data about the presence, altitude, and layering of the volcanic cloud, in conjunction with optical information, are available for most parts of Europe derived from the observations by the European Aerosol Research Lidar NETwork (EARLINET. Based on multi-wavelength Raman lidar systems, EARLINET is the only instrument worldwide that is able to provide dense time series of high-quality optical data to be used for aerosol typing and for the retrieval of particle microphysical properties as a function of altitude. In this work we show the four-dimensional (4-D distribution of the Eyjafjallajökull volcanic cloud in the troposphere over Europe as observed by EARLINET during the entire volcanic event (15 April–26 May 2010. All optical properties directly measured (backscatter, extinction, and particle linear depolarization ratio are stored in the EARLINET database available at http://www.earlinet.org. A specific relational database providing the volcanic mask over Europe, realized ad hoc for this specific event, has been developed and is available on request at http://www.earlinet.org. During the first days after the eruption, volcanic particles were detected over Central Europe within a wide range of altitudes, from the upper troposphere down to the local planetary boundary layer (PBL. After 19 April 2010, volcanic particles were detected over southern and south-eastern Europe. During the first half of May (5–15 May, material emitted by the Eyjafjallajökull volcano was detected over Spain and Portugal and then over the Mediterranean and the Balkans. The last observations of the event were recorded until 25 May in Central Europe and in the Eastern Mediterranean area. The 4-D distribution of volcanic aerosol layering and optical properties on

  7. Effect of tumor volume on the enhancement pattern of parathyroid adenoma on parathyroid four-dimensional CT

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Eun Kyoung [Seoul National University Medical Research Center, Institute of Radiation Medicine, Seoul (Korea, Republic of); Dongguk University Ilsan Hospital, Department of Radiology, Goyang-si (Korea, Republic of); Yun, Tae Jin; Kim, Ji-hoon; Kang, Koung Mi; Choi, Seung Hong; Sohn, Chul-Ho [Seoul National University Medical Research Center, Institute of Radiation Medicine, Seoul (Korea, Republic of); Seoul National University Hospital, Department of Radiology, Jongno-gu, Seoul (Korea, Republic of); Lee, Kyu Eun; Kim, Su-jin [Seoul National University Hospital, Department of Surgery, Seoul (Korea, Republic of); Won, Jae-Kyung [Seoul National University Hospital, Department of Pathology, Seoul (Korea, Republic of)

    2016-05-15

    The purpose of this study is to assess the effect of tumor volume on the enhancement pattern of parathyroid adenoma (PTA) on four-dimensional computed tomography (4D-CT). We analyzed the enhancement patterns of PTA on four-phase 4D-CT in 44 patients. Dependency of the changes of Hounsfield unit values (ΔHU) on the tumor volumes and clinical characteristics was evaluated using linear regression analyses. In addition, an unpaired t test was used to compare ΔHU of PTAs between PTA volume ≥1 cm{sup 3} and <1 cm{sup 3}, thyroid gland, and lymph node. PTA volume based on CT was the strongest factor on the ΔHU{sub Pre} {sub to} {sub Arterial} and ΔHU{sub Arterial} {sub to} {sub Venous} and ΔHU{sub Arterial} {sub to} {sub Delayed} (R {sup 2} = 0.34, 0.25, and 0.32, respectively, P < 0.001 for both). PTA ≥1 cm {sup 3} had statistically significant greater enhancement between the unenhanced phase and the arterial phase than PTA <1 cm {sup 3} (mean values ± standard deviations (SDs) of ΔHU{sub Pre} {sub to} {sub Arterial}, 102.7 ± 33.7 and 57.5 ± 28.8, respectively, P < 0.001). PTA ≥1 cm {sup 3} showed an early washout pattern on the venous phase, whereas PTA <1 cm {sup 3} showed a progressive enhancement pattern on the venous phase (mean values ± SDs of ΔHU{sub Arterial} {sub to} {sub Venous}, -13.2 ± 31.6 and 14.4 ± 32.7, respectively; P = 0.009). The enhancement pattern of PTA on 4D-CT is variable with respect to PTA volume based on CT. Therefore, the enhancement pattern of PTA on 4D-CT requires careful interpretation concerning the tumor volume, especially in cases of PTA <1 cm {sup 3}. (orig.)

  8. Quantitation of the reconstruction quality of a four-dimensional computed tomography process for lung cancer patients

    International Nuclear Information System (INIS)

    Lu Wei; Parikh, Parag J.; El Naqa, Issam M.; Nystrom, Michelle M.; Hubenschmidt, James P.; Wahab, Sasha H.; Mutic, Sasa; Singh, Anurag K.; Christensen, Gary E.; Bradley, Jeffrey D.; Low, Daniel A.

    2005-01-01

    We have developed a four-dimensional computed tomography (4D CT) technique for mapping breathing motion in radiotherapy treatment planning. A multislice CT scanner (1.5 mm slices) operated in cine mode was used to acquire 12 contiguous slices in each couch position for 15 consecutive scans (0.5 s rotation, 0.25 s between scans) while the patient underwent simultaneous quantitative spirometry measurements to provide a sorting metric. The spirometry-sorted scans were used to reconstruct a 4D data set. A critical factor for 4D CT is quantifying the reconstructed data set quality which we measure by correlating the metric used relative to internal-object motion. For this study, the internal air content within the lung was used as a surrogate for internal motion measurements. Thresholding and image morphological operations were applied to delineate the air-containing tissues (lungs, trachea) from each CT slice. The Hounsfield values were converted to the internal air content (V). The relationship between the air content and spirometer-measured tidal volume (ν) was found to be quite linear throughout the lungs and was used to estimate the overall accuracy and precision of tidal volume-sorted 4D CT. Inspection of the CT-scan air content as a function of tidal volume showed excellent correlations (typically r>0.99) throughout the lung volume. Because of the discovered linear relationship, the ratio of internal air content to tidal volume was indicative of the fraction of air change in each couch position. Theoretically, due to air density differences within the lung and in room, the sum of these ratios would equal 1.11. For 12 patients, the mean value was 1.08±0.06, indicating the high quality of spirometry-based image sorting. The residual of a first-order fit between ν and V was used to estimate the process precision. For all patients, the precision was better than 8%, with a mean value of 5.1%±1.9%. This quantitative analysis highlights the value of using spirometry

  9. Reliability of pelvic floor measurements on three- and four-dimensional ultrasound during and after first pregnancy: implications for training.

    Science.gov (United States)

    van Veelen, G A; Schweitzer, K J; van der Vaart, C H

    2013-11-01

    To evaluate the reliability of measurements of the levator hiatus and levator-urethra gap (LUG) using three/four-dimensional (3D/4D) transperineal ultrasound in women during their first pregnancy and 6 months postpartum, and to assess the learning process for these measurements. An inexperienced observer was taught to perform measurements of the levator hiatus and LUG by an experienced observer. After training, 3D/4D ultrasound volume datasets of 40 women in the first trimester were analyzed by these two observers. Another training session then took place and both observers repeated the analyses of the same volume datasets. Finally, analyses of 40 volume datasets of the women 6 months postpartum were performed by both observers. Intra- and interobserver reliability were determined by intraclass correlation coefficients (ICC) with 95% CIs. For levator hiatal measurements, in the women during their first pregnancy the interobserver reliability was substantial to almost perfect after both the first and second training session (ICC, 0.62-0.83 and 0.71-0.89, respectively, for anteroposterior diameter, transverse diameter and area at rest, on contraction and on Valsalva) and the intraobserver reliability was substantial to almost perfect for both observers. For these measurements performed once the women had delivered, interobserver reliability was moderate to almost perfect. For LUG measurements performed during pregnancy, interobserver reliability was slight to moderate after the first training session (ICC, 0.14-0.54), but improved after the second training session (ICC, 0.38-0.71), and intraobserver reliability was moderate to substantial for the experienced observer and slight to moderate for the inexperienced observer. For these measurements performed when the women had delivered, interobserver reliability was fair to moderate. The levator hiatus and LUG can be measured reliably using 3D/4D ultrasound in primigravid and primiparous women. The technique to measure

  10. Synthesis and magnetic properties of heteronuclear 3d-4f compound

    International Nuclear Information System (INIS)

    Cristovao, B.; Ferenc, W.

    2007-01-01

    A novel heteronuclear 3d-4f compound having formula NdCu 3 L 3 ·13H 2 O (where H 3 L = Schiff base derived from 5-bromosalicylaldehyde and glycylglycine and L 3 = C 11 H 8 N 2 O 4 Br) was obtained. It was characterized by elemental and thermal analyses and magnetic measurements. The Cu(II)-Nd(III) compound is stable up to 323 K. During dehydration process the water molecules are lost in two stages. The magnetic susceptibility data for this complex change with temperature according to the Curie-Weiss law with Θ = -35 K. The magnetic moment values decrease from 5.00μ B at 303 K to 4.38μB at 76 K. (author)

  11. Interaction-induced decay of a heteronuclear two-atom system

    Science.gov (United States)

    Xu, Peng; Yang, Jiaheng; Liu, Min; He, Xiaodong; Zeng, Yong; Wang, Kunpeng; Wang, Jin; Papoular, D. J.; Shlyapnikov, G. V.; Zhan, Mingsheng

    2015-01-01

    Two-atom systems in small traps are of fundamental interest for understanding the role of interactions in degenerate cold gases and for the creation of quantum gates in quantum information processing with single-atom traps. One of the key quantities is the inelastic relaxation (decay) time when one of the atoms or both are in a higher hyperfine state. Here we measure this quantity in a heteronuclear system of 87Rb and 85Rb in a micro optical trap and demonstrate experimentally and theoretically the presence of both fast and slow relaxation processes, depending on the choice of the initial hyperfine states. This experimental method allows us to single out a particular relaxation process thus provides an extremely clean platform for collisional physics studies. Our results have also implications for engineering of quantum states via controlled collisions and creation of two-qubit quantum gates. PMID:26199051

  12. Selective {sup 2}H and {sup 13}C labeling in NMR analysis of solution protein structure and dynamics

    Energy Technology Data Exchange (ETDEWEB)

    LeMaster, D.M. [Northwestern Univ., Evanston, IL (United States)

    1994-12-01

    Preparation of samples bearing combined isotope enrichment patterns has played a central role in the recent advances in NMR analysis of proteins in solution. In particular, uniform {sup 13}C, {sup 15}N enrichment has made it possible to apply heteronuclear multidimensional correlation experiments for the mainchain assignments of proteins larger than 30 KDa. In contrast, selective labeling approaches can offer advantages in terms of the directedness of the information provided, such as chirality and residue type assignments, as well as through enhancements in resolution and sensitivity that result from editing the spectral complexity, the relaxation pathways and the scalar coupling networks. In addition, the combination of selective {sup 13}C and {sup 2}H enrichment can greatly facilitate the determination of heteronuclear relaxation behavior.

  13. Pulsed zero field NMR of solids and liquid crystals

    International Nuclear Information System (INIS)

    Thayer, A.M.

    1987-02-01

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

  14. NMR spectroscopy

    International Nuclear Information System (INIS)

    Gruenert, J.

    1989-01-01

    The book reviews the applications of NMR-spectroscopy in medicine and biology. The first chapter of about 40 pages summarizes the history of development and explains the chemical and physical fundamentals of this new and non-invasive method in an easily comprehensible manner. The other chapters summarize diagnostic results obtained with this method in organs and tissues, so that the reader will find a systematic overview of the available findings obtained in the various organ systems. It must be noted, however, that ongoing research work and new insight quite naturally will necessitate corrections to be done, as is the case here with some biochemical interpretations which would need adjustment to latest research results. NMR-spectroscopy is able to measure very fine energy differences on the molecular level, and thus offers insight into metabolic processes, with the advantage that there is no need of applying ionizing radiation in order to qualitatively or quantitatively analyse the metabolic processes in the various organ systems. (orig./DG) With 40 figs., 4 tabs [de

  15. Measuring interfraction and intrafraction lung function changes during radiation therapy using four-dimensional cone beam CT ventilation imaging

    International Nuclear Information System (INIS)

    Kipritidis, John; Keall, Paul J.; Hugo, Geoffrey; Weiss, Elisabeth; Williamson, Jeffrey

    2015-01-01

    Purpose: Adaptive ventilation guided radiation therapy could minimize the irradiation of healthy lung based on repeat lung ventilation imaging (VI) during treatment. However the efficacy of adaptive ventilation guidance requires that interfraction (e.g., week-to-week), ventilation changes are not washed out by intrafraction (e.g., pre- and postfraction) changes, for example, due to patient breathing variability. The authors hypothesize that patients undergoing lung cancer radiation therapy exhibit larger interfraction ventilation changes compared to intrafraction function changes. To test this, the authors perform the first comparison of interfraction and intrafraction lung VI pairs using four-dimensional cone beam CT ventilation imaging (4D-CBCT VI), a novel technique for functional lung imaging. Methods: The authors analyzed a total of 215 4D-CBCT scans acquired for 19 locally advanced non-small cell lung cancer (LA-NSCLC) patients over 4–6 weeks of radiation therapy. This set of 215 scans was sorted into 56 interfraction pairs (including first day scans and each of treatment weeks 2, 4, and 6) and 78 intrafraction pairs (including pre/postfraction scans on the same-day), with some scans appearing in both sets. VIs were obtained from the Jacobian determinant of the transform between the 4D-CBCT end-exhale and end-inhale images after deformable image registration. All VIs were deformably registered to their corresponding planning CT and normalized to account for differences in breathing effort, thus facilitating image comparison in terms of (i) voxelwise Spearman correlations, (ii) mean image differences, and (iii) gamma pass rates for all interfraction and intrafraction VI pairs. For the side of the lung ipsilateral to the tumor, we applied two-sided t-tests to determine whether interfraction VI pairs were more different than intrafraction VI pairs. Results: The (mean ± standard deviation) Spearman correlation for interfraction VI pairs was r - Inter =0.52±0

  16. Four-dimensional dose reconstruction through in vivo phase matching of cine images of electronic portal imaging device.

    Science.gov (United States)

    Yoon, Jihyung; Jung, Jae Won; Kim, Jong Oh; Yi, Byong Yong; Yeo, Inhwan

    2016-07-01

    A method is proposed to reconstruct a four-dimensional (4D) dose distribution using phase matching of measured cine images to precalculated images of electronic portal imaging device (EPID). (1) A phantom, designed to simulate a tumor in lung (a polystyrene block with a 3 cm diameter embedded in cork), was placed on a sinusoidally moving platform with an amplitude of 1 cm and a period of 4 s. Ten-phase 4D computed tomography (CT) images of the phantom were acquired. A planning target volume (PTV) was created by adding a margin of 1 cm around the internal target volume of the tumor. (2) Three beams were designed, which included a static beam, a theoretical dynamic beam, and a planning-optimized dynamic beam (PODB). While the theoretical beam was made by manually programming a simplistic sliding leaf motion, the planning-optimized beam was obtained from treatment planning. From the three beams, three-dimensional (3D) doses on the phantom were calculated; 4D dose was calculated by means of the ten phase images (integrated over phases afterward); serving as "reference" images, phase-specific EPID dose images under the lung phantom were also calculated for each of the ten phases. (3) Cine EPID images were acquired while the beams were irradiated to the moving phantom. (4) Each cine image was phase-matched to a phase-specific CT image at which common irradiation occurred by intercomparing the cine image with the reference images. (5) Each cine image was used to reconstruct dose in the phase-matched CT image, and the reconstructed doses were summed over all phases. (6) The summation was compared with forwardly calculated 4D and 3D dose distributions. Accounting for realistic situations, intratreatment breathing irregularity was simulated by assuming an amplitude of 0.5 cm for the phantom during a portion of breathing trace in which the phase matching could not be performed. Intertreatment breathing irregularity between the time of treatment and the time of planning CT was

  17. Measuring interfraction and intrafraction lung function changes during radiation therapy using four-dimensional cone beam CT ventilation imaging

    Energy Technology Data Exchange (ETDEWEB)

    Kipritidis, John, E-mail: john.kipritidis@sydney.edu.au; Keall, Paul J. [Radiation Physics Laboratory, Sydney Medical School, University of Sydney, Sydney NSW 2006 (Australia); Hugo, Geoffrey; Weiss, Elisabeth; Williamson, Jeffrey [Department of Radiation Oncology, Virginia Commonwealth University, Richmond, Virginia 23298 (United States)

    2015-03-15

    Purpose: Adaptive ventilation guided radiation therapy could minimize the irradiation of healthy lung based on repeat lung ventilation imaging (VI) during treatment. However the efficacy of adaptive ventilation guidance requires that interfraction (e.g., week-to-week), ventilation changes are not washed out by intrafraction (e.g., pre- and postfraction) changes, for example, due to patient breathing variability. The authors hypothesize that patients undergoing lung cancer radiation therapy exhibit larger interfraction ventilation changes compared to intrafraction function changes. To test this, the authors perform the first comparison of interfraction and intrafraction lung VI pairs using four-dimensional cone beam CT ventilation imaging (4D-CBCT VI), a novel technique for functional lung imaging. Methods: The authors analyzed a total of 215 4D-CBCT scans acquired for 19 locally advanced non-small cell lung cancer (LA-NSCLC) patients over 4–6 weeks of radiation therapy. This set of 215 scans was sorted into 56 interfraction pairs (including first day scans and each of treatment weeks 2, 4, and 6) and 78 intrafraction pairs (including pre/postfraction scans on the same-day), with some scans appearing in both sets. VIs were obtained from the Jacobian determinant of the transform between the 4D-CBCT end-exhale and end-inhale images after deformable image registration. All VIs were deformably registered to their corresponding planning CT and normalized to account for differences in breathing effort, thus facilitating image comparison in terms of (i) voxelwise Spearman correlations, (ii) mean image differences, and (iii) gamma pass rates for all interfraction and intrafraction VI pairs. For the side of the lung ipsilateral to the tumor, we applied two-sided t-tests to determine whether interfraction VI pairs were more different than intrafraction VI pairs. Results: The (mean ± standard deviation) Spearman correlation for interfraction VI pairs was r{sup -}{sub Inter

  18. Comparison of planning target volumes based on three-dimensional and four-dimensional CT imaging of thoracic esophageal cancer

    Directory of Open Access Journals (Sweden)

    Wang W

    2016-08-01

    Full Text Available Wei Wang, Jianbin Li, Yingjie Zhang, Qian Shao, Min Xu, Tingyong Fan, Jinzhi Wang Department of Radiation Oncology, Shandong Cancer Hospital Affiliated to Shandong University, Shandong Academy of Medical Sciences, Shandong, People’s Republic of China Background and purpose: To investigate the definition of planning target volumes (PTVs based on four-dimensional computed tomography (4DCT compared with conventional PTV definition and PTV definition using asymmetrical margins for thoracic primary esophageal cancer. Materials and methods: Forty-three patients with esophageal cancer underwent 3DCT and 4DCT simulation scans during free breathing. The motions of primary tumors located in the proximal (group A, middle (group B, and distal (group C thoracic esophagus were obtained from the 4DCT scans. PTV3D was defined on 3DCT using the tumor motion measured based on 4DCT, PTV conventional (PTVconv was defined on 3DCT by adding a 1.0 cm margin to the clinical target volume, and PTV4D was defined as the union of the target volumes contoured on the ten phases of the 4DCT images. The centroid positions, volumetric differences, and dice similarity coefficients were evaluated for all PTVs. Results: The median centroid shifts between PTV3D and PTV4D and between PTVconv and PTV4D in all three dimensions were <0.3 cm for the three groups. The median size ratios of PTV4D to PTV3D were 0.80, 0.88, and 0.71, and PTV4D to PTVconv were 0.67, 0.73, and 0.76 (χ2=–3.18, –2.98, and –3.06; P=0.001, 0.003, and 0.002 for groups A, B, and C, respectively. The dice similarity coefficients were 0.87, 0.90, and 0.81 between PTV4D and PTV3D and 0.80, 0.84, and 0.83 between PTV4D and PTVconv (χ2=–3.18, –2.98, and –3.06; P=0.001, 0.003, and 0.002 for groups A, B, and C, respectively. The difference between the degree of inclusion of PTV4D in PTV3D and that of PTV4D in PTVconv was <2% for all groups. Compared with PTVconv, the amount of irradiated normal tissue

  19. Four-dimensional dose reconstruction through in vivo phase matching of cine images of electronic portal imaging device

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Jihyung; Jung, Jae Won, E-mail: jungj@ecu.edu [Department of Physics, East Carolina University, Greenville, North Carolina 27858 (United States); Kim, Jong Oh [Department of Radiation Oncology, University of Pittsburgh Cancer Institute, Pittsburgh, Pennsylvania 15232 (United States); Yi, Byong Yong [Department of Radiation Oncology, University of Maryland School of Medicine, Baltimore, Maryland 21201 (United States); Yeo, Inhwan [Department of Radiation Medicine, Loma Linda University Medical Center, Loma Linda, California 92354 (United States)

    2016-07-15

    Purpose: A method is proposed to reconstruct a four-dimensional (4D) dose distribution using phase matching of measured cine images to precalculated images of electronic portal imaging device (EPID). Methods: (1) A phantom, designed to simulate a tumor in lung (a polystyrene block with a 3 cm diameter embedded in cork), was placed on a sinusoidally moving platform with an amplitude of 1 cm and a period of 4 s. Ten-phase 4D computed tomography (CT) images of the phantom were acquired. A planning target volume (PTV) was created by adding a margin of 1 cm around the internal target volume of the tumor. (2) Three beams were designed, which included a static beam, a theoretical dynamic beam, and a planning-optimized dynamic beam (PODB). While the theoretical beam was made by manually programming a simplistic sliding leaf motion, the planning-optimized beam was obtained from treatment planning. From the three beams, three-dimensional (3D) doses on the phantom were calculated; 4D dose was calculated by means of the ten phase images (integrated over phases afterward); serving as “reference” images, phase-specific EPID dose images under the lung phantom were also calculated for each of the ten phases. (3) Cine EPID images were acquired while the beams were irradiated to the moving phantom. (4) Each cine image was phase-matched to a phase-specific CT image at which common irradiation occurred by intercomparing the cine image with the reference images. (5) Each cine image was used to reconstruct dose in the phase-matched CT image, and the reconstructed doses were summed over all phases. (6) The summation was compared with forwardly calculated 4D and 3D dose distributions. Accounting for realistic situations, intratreatment breathing irregularity was simulated by assuming an amplitude of 0.5 cm for the phantom during a portion of breathing trace in which the phase matching could not be performed. Intertreatment breathing irregularity between the time of treatment and the

  20. HN-NCA heteronuclear TOCSY-NH experiment for {sup 1}H{sup N} and {sup 15}N sequential correlations in ({sup 13}C, {sup 15}N) labelled intrinsically disordered proteins

    Energy Technology Data Exchange (ETDEWEB)

    Wiedemann, Christoph; Goradia, Nishit; Häfner, Sabine [Leibniz Institute for Age Research, Fritz Lipmann Institute, Research Group Biomolecular NMR Spectroscopy (Germany); Herbst, Christian [Ubon Ratchathani University, Department of Physics, Faculty of Science (Thailand); Görlach, Matthias; Ohlenschläger, Oliver; Ramachandran, Ramadurai, E-mail: raman@fli-leibniz.de [Leibniz Institute for Age Research, Fritz Lipmann Institute, Research Group Biomolecular NMR Spectroscopy (Germany)

    2015-10-15

    A simple triple resonance NMR experiment that leads to the correlation of the backbone amide resonances of each amino acid residue ‘i’ with that of residues ‘i−1’ and ‘i+1’ in ({sup 13}C, {sup 15}N) labelled intrinsically disordered proteins (IDPs) is presented. The experimental scheme, {HN-NCA heteronuclear TOCSY-NH}, exploits the favourable relaxation properties of IDPs and the presence of {sup 1}J{sub CαN} and {sup 2}J{sub CαN} couplings to transfer the {sup 15}N{sub x} magnetisation from amino acid residue ‘i’ to adjacent residues via the application of a band-selective {sup 15}N–{sup 13}C{sup α} heteronuclear cross-polarisation sequence of ∼100 ms duration. Employing non-uniform sampling in the indirect dimensions, the efficacy of the approach has been demonstrated by the acquisition of 3D HNN chemical shift correlation spectra of α-synuclein. The experimental performance of the RF pulse sequence has been compared with that of the conventional INEPT-based HN(CA)NH pulse scheme. As the availability of data from both the HCCNH and HNN experiments will make it possible to use the information extracted from one experiment to simplify the analysis of the data of the other and lead to a robust approach for unambiguous backbone and side-chain resonance assignments, a time-saving strategy for the simultaneous collection of HCCNH and HNN data is also described.

  1. Quantum corrections to ward identities of chronological AVV- and AAA-current correlators for nondegenerate many-fermion systems in the four-dimensional world

    International Nuclear Information System (INIS)

    Kucheryavij, V.Yi.

    1994-01-01

    The explicit form of nontrivial quantum corrections to Ward identities for AVV- and AAA-current correlators in the four-dimensional world for nondegenerate many-fermion systems of general type is obtained. The characteristics of all nontrivial quantum corrections for nondegenerate two-flavour fermion systems are classified and described. In particular, the well-known results follow from ours for the trivial quantum corrections (anomalies) in the case of the degenerate spectrum of fermion masses

  2. Four-dimensional data coupled to alternating weighted residue constraint quadrilinear decomposition model applied to environmental analysis: Determination of polycyclic aromatic hydrocarbons

    Science.gov (United States)

    Liu, Tingting; Zhang, Ling; Wang, Shutao; Cui, Yaoyao; Wang, Yutian; Liu, Lingfei; Yang, Zhe

    2018-03-01

    Qualitative and quantitative analysis of polycyclic aromatic hydrocarbons (PAHs) was carried out by three-dimensional fluorescence spectroscopy combining with Alternating Weighted Residue Constraint Quadrilinear Decomposition (AWRCQLD). The experimental subjects were acenaphthene (ANA) and naphthalene (NAP). Firstly, in order to solve the redundant information of the three-dimensional fluorescence spectral data, the wavelet transform was used to compress data in preprocessing. Then, the four-dimensional data was constructed by using the excitation-emission fluorescence spectra of different concentration PAHs. The sample data was obtained from three solvents that are methanol, ethanol and Ultra-pure water. The four-dimensional spectral data was analyzed by AWRCQLD, then the recovery rate of PAHs was obtained from the three solvents and compared respectively. On one hand, the results showed that PAHs can be measured more accurately by the high-order data, and the recovery rate was higher. On the other hand, the results presented that AWRCQLD can better reflect the superiority of four-dimensional algorithm than the second-order calibration and other third-order calibration algorithms. The recovery rate of ANA was 96.5% 103.3% and the root mean square error of prediction was 0.04 μgL- 1. The recovery rate of NAP was 96.7% 115.7% and the root mean square error of prediction was 0.06 μgL- 1.

  3. Two dimensional NMR of liquids and oriented molecules

    International Nuclear Information System (INIS)

    Gochin, M.

    1987-02-01

    Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of 13 C and 1 H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface

  4. Two dimensional NMR of liquids and oriented molecules

    Energy Technology Data Exchange (ETDEWEB)

    Gochin, M.

    1987-02-01

    Chapter 1 discusses the quantum mechanical formalism used for describing the interaction between magnetic dipoles that dictates the appearance of a spectrum. The NMR characteristics of liquids and liquid crystals are stressed. Chapter 2 reviews the theory of multiple quantum and two dimensional NMR. Properties of typical spectra and phase cycling procedures are discussed. Chapter 3 describes a specific application of heteronuclear double quantum coherence to the removal of inhomogeneous broadening in liquids. Pulse sequences have been devised which cancel out any contribution from this inhomogeneity to the final spectrum. An interpretation of various pulse sequences for the case of /sup 13/C and /sup 1/H is given, together with methods of spectral editing by removal or retention of the homo- or heteronuclear J coupling. The technique is applied to a demonstration of high resolution in both frequency and spatial dimensions with a surface coil. In Chapter 4, multiple quantum filtered 2-D spectroscopy is demonstrated as an effective means of studying randomly deuterated molecules dissolved in a nematic liquid crystal. Magnitudes of dipole coupling constants have been determined for benzene and hexane, and their signs and assignments found from high order multiple quantum spectra. For the first time, a realistic impression of the conformation of hexane can be estimated from these results. Chapter 5 is a technical description of the MDB DCHIB-DR11W parallel interface which has been set up to transfer data between the Data General Nova 820 minicomputer, interfaced to the 360 MHz spectrometer, and the Vax 11/730. It covers operation of the boards, physical specifications and installation, and programs for testing and running the interface.

  5. Assessment of protein solution versus crystal structure determination using spin- diffusion-suppressed NOE and heteronuclear relaxation data

    International Nuclear Information System (INIS)

    LeMaster, David M.

    1997-01-01

    A spin-diffusion-suppressed NOE buildup series has been measured for E. coli thioredoxin.The extensive 13C and 15N relaxation data previously reported for this protein allow for direct interpretation of dynamical contributions to the 1H-1H cross-relaxation rates for a large proportion of the NOE cross peaks. Estimates of the average accuracy for these derived NOE distances are bounded by 4% and 10%, based on a comparison to the corresponding X-ray distances. An independent fluctuation model is proposed for prediction of the dynamical corrections to 1H-1H cross-relaxation rates, based solely on experimental structural and heteronuclear relaxation data. This analysis is aided by the demonstration that heteronuclear order parameters greater than 0.6 depend only on the variance of the H-X bond orientation,independent of the motional model in either one- or two-dimensional diffusion (i.e., 1- S2 = 3/4 sin2 2 θσ). The combination of spin-diffusion-suppressed NOE data and analysis of dynamical corrections to 1H-1H cross-relaxation rates based on heteronuclear relaxation data has allowed for a detailed interpretation of various discrepancies between the reported solution and crystal structures

  6. Recent Pulse Sequences for Heteronuclear Long-Range Correlation and More

    DEFF Research Database (Denmark)

    Sørensen, Ole W.

    This talk will give an overview of the key elements and principles of experiments listed on http://www.crc.dk/nmr/, from where also pulse programs in Bruker and Varian format can be downloaded.......This talk will give an overview of the key elements and principles of experiments listed on http://www.crc.dk/nmr/, from where also pulse programs in Bruker and Varian format can be downloaded....

  7. Atom-dimer scattering in a heteronuclear mixture with a finite intraspecies scattering length

    Science.gov (United States)

    Gao, Chao; Zhang, Peng

    2018-04-01

    We study the three-body problem of two ultracold identical bosonic atoms (denoted by B ) and one extra atom (denoted by X ), where the scattering length aB X between each bosonic atom and atom X is resonantly large and positive. We calculate the scattering length aad between one bosonic atom and the shallow dimer formed by the other bosonic atom and atom X , and investigate the effect induced by the interaction between the two bosonic atoms. We find that even if this interaction is weak (i.e., the corresponding scattering length aB B is of the same order of the van der Waals length rvdW or even smaller), it can still induce a significant effect for the atom-dimer scattering length aad. Explicitly, an atom-dimer scattering resonance can always occur when the value of aB B varies in the region with | aB B|≲ rvdW . As a result, both the sign and the absolute value of aad, as well as the behavior of the aad-aB X function, depends sensitively on the exact value of aB B. Our results show that, for a good quantitative theory, the intraspecies interaction is required to be taken into account for this heteronuclear system, even if this interaction is weak.

  8. Observation of Resonant Effects in Ultracold Collisions between Heteronuclear Feshbach Molecules

    Science.gov (United States)

    Ye, Xin; Wang, Fudong; Zhu, Bing; Guo, Mingyang; Lu, Bo; Wang, Dajun

    2016-05-01

    Magnetic field dependent dimer-dimer collisional losses are studied with ultracold 23 Na87 Rb Feshbach molecules. By ramping the magnetic field across the 347.8 G inter-species Feshbach resonance and removing residual atoms with a magnetic field gradient, ~ 8000 pure NaRb Feshbach molecules with a temperature below 1 μK are produced. By holding the pure molecule sample in a crossed optical dipole trap and measuring the time-dependent loss curves under different magnetic fields near the Feshbach resonance, the dimer-dimer loss rates with respect to the atomic scattering length a are mapped out. We observe a resonant feature at around a = 600a0 and a rising tail at above a = 1600a0 . This behavior resembles previous theoretical works on homonuclear Feshbach molecule, where resonant effects between dimer-dimer collisions tied to tetramer bound states were predicted. Our work shows the possibility of exploring four-body physics within a heteronuclear system. We are supported by Hong Kong RGC General Research Fund no. CUHK403813.

  9. Adsorption of asymmetric rigid rods or heteronuclear diatomic moleculeson homogeneous surfaces

    Science.gov (United States)

    Engl, W.; Courbin, L.; Panizza, P.

    2004-10-01

    We treat the adsorption on homogeneous surfaces of asymmetric rigid rods (like for instance heteronuclear diatomic molecules). We show that the n→0 vector spin formalism is well suited to describe such a problem. We establish an isomorphism between the coupling constants of the magnetic Hamiltonian and the adsorption parameters of the rigid rods. By solving this Hamiltonian within a mean-field approximation, we obtain analytical expressions for the densities of the different rod’s configurations, both isotherm and isobar adsorptions curves. The most probable configurations of the molecules (normal or parallel to the surface) which depends on temperature and energy parameters are summarized in a diagram. We derive that the variation of Qv , the heat of adsorption at constant volume, with the temperature is a direct signature of the adsorbed molecules configuration change. We show that this formalism can be generalized to more complicated problems such as for instance the adsorption of symmetric and asymmetric rigid rods mixtures in the presence or not of interactions.

  10. Determination of relative configurations and conformations of oxindole alkaloids from Uncaria guianensis by NMR; Determinacao por RMN das configuracoes relativas e conformacoes de alcaloides oxindolicos isolados de Uncaria guianensis

    Energy Technology Data Exchange (ETDEWEB)

    Carbonezi, Carlos Alberto; Hamerski, Lidilhone; Flausino Junior, Otavio Aparecido; Furlan, Maysa; Bolzani, Vanderlan da Silva [UNESP, Araraquara, SP (Brazil). Inst. de Quimica]. E-mail: bolzaniv@iq.unesp.br; Young, Maria Claudia Marx [Instituto de Botanica, Sao Paulo, SP (Brazil). Secao de Fisiologia e Bioquimica de Plantas

    2004-12-01

    Phytochemical studies with leaves of Uncaria guianensis resulted in the isolation of the oxindole alkaloids isomitraphylline (1), 3-isoajmalicine (2) mitraphylline (3), and isomitraphylinic acid (4). Structural assignments of these alkaloids, including relative configurations and conformations, were performed through spectral data and physical properties. 1D and 2D homonuclear and heteronuclear NMR spectroscopy was a valuable tool for the establishment of the relative stereochemistry of those compounds. (author)

  11. Reducing acquisition times in multidimensional NMR with a time-optimized Fourier encoding algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Zhiyong [Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100 (Israel); Department of Electronic Science, Fujian Provincial Key Laboratory of Plasma and Magnetic Resonance, Xiamen University, Xiamen, Fujian 361005 (China); Smith, Pieter E. S.; Frydman, Lucio, E-mail: lucio.frydman@weizmann.ac.il [Department of Chemical Physics, Weizmann Institute of Science, Rehovot 76100 (Israel)

    2014-11-21

    Speeding up the acquisition of multidimensional nuclear magnetic resonance (NMR) spectra is an important topic in contemporary NMR, with central roles in high-throughput investigations and analyses of marginally stable samples. A variety of fast NMR techniques have been developed, including methods based on non-uniform sampling and Hadamard encoding, that overcome the long sampling times inherent to schemes based on fast-Fourier-transform (FFT) methods. Here, we explore the potential of an alternative fast acquisition method that leverages a priori knowledge, to tailor polychromatic pulses and customized time delays for an efficient Fourier encoding of the indirect domain of an NMR experiment. By porting the encoding of the indirect-domain to the excitation process, this strategy avoids potential artifacts associated with non-uniform sampling schemes and uses a minimum number of scans equal to the number of resonances present in the indirect dimension. An added convenience is afforded by the fact that a usual 2D FFT can be used to process the generated data. Acquisitions of 2D heteronuclear correlation NMR spectra on quinine and on the anti-inflammatory drug isobutyl propionic phenolic acid illustrate the new method's performance. This method can be readily automated to deal with complex samples such as those occurring in metabolomics, in in-cell as well as in in vivo NMR applications, where speed and temporal stability are often primary concerns.

  12. Reducing acquisition times in multidimensional NMR with a time-optimized Fourier encoding algorithm

    International Nuclear Information System (INIS)

    Zhang, Zhiyong; Smith, Pieter E. S.; Frydman, Lucio

    2014-01-01

    Speeding up the acquisition of multidimensional nuclear magnetic resonance (NMR) spectra is an important topic in contemporary NMR, with central roles in high-throughput investigations and analyses of marginally stable samples. A variety of fast NMR techniques have been developed, including methods based on non-uniform sampling and Hadamard encoding, that overcome the long sampling times inherent to schemes based on fast-Fourier-transform (FFT) methods. Here, we explore the potential of an alternative fast acquisition method that leverages a priori knowledge, to tailor polychromatic pulses and customized time delays for an efficient Fourier encoding of the indirect domain of an NMR experiment. By porting the encoding of the indirect-domain to the excitation process, this strategy avoids potential artifacts associated with non-uniform sampling schemes and uses a minimum number of scans equal to the number of resonances present in the indirect dimension. An added convenience is afforded by the fact that a usual 2D FFT can be used to process the generated data. Acquisitions of 2D heteronuclear correlation NMR spectra on quinine and on the anti-inflammatory drug isobutyl propionic phenolic acid illustrate the new method's performance. This method can be readily automated to deal with complex samples such as those occurring in metabolomics, in in-cell as well as in in vivo NMR applications, where speed and temporal stability are often primary concerns

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

    Science.gov (United States)

    Kupka, Teobald; Wieczorek, Piotr P.

    2016-01-01

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

  14. Comparison of Rigid and Adaptive Methods of Propagating Gross Tumor Volume Through Respiratory Phases of Four-Dimensional Computed Tomography Image Data Set

    International Nuclear Information System (INIS)

    Ezhil, Muthuveni; Choi, Bum; Starkschall, George; Bucci, M. Kara; Vedam, Sastry; Balter, Peter

    2008-01-01

    Purpose: To compare three different methods of propagating the gross tumor volume (GTV) through the respiratory phases that constitute a four-dimensional computed tomography image data set. Methods and Materials: Four-dimensional computed tomography data sets of 20 patients who had undergone definitive hypofractionated radiotherapy to the lung were acquired. The GTV regions of interest (ROIs) were manually delineated on each phase of the four-dimensional computed tomography data set. The ROI from the end-expiration phase was propagated to the remaining nine phases of respiration using the following three techniques: (1) rigid-image registration using in-house software, (2) rigid image registration using research software from a commercial radiotherapy planning system vendor, and (3) rigid-image registration followed by deformable adaptation originally intended for organ-at-risk delineation using the same software. The internal GTVs generated from the various propagation methods were compared with the manual internal GTV using the normalized Dice similarity coefficient (DSC) index. Results: The normalized DSC index of 1.01 ± 0.06 (SD) for rigid propagation using the in-house software program was identical to the normalized DSC index of 1.01 ± 0.06 for rigid propagation achieved with the vendor's research software. Adaptive propagation yielded poorer results, with a normalized DSC index of 0.89 ± 0.10 (paired t test, p <0.001). Conclusion: Propagation of the GTV ROIs through the respiratory phases using rigid- body registration is an acceptable method within a 1-mm margin of uncertainty. The adaptive organ-at-risk propagation method was not applicable to propagating GTV ROIs, resulting in an unacceptable reduction of the volume and distortion of the ROIs

  15. Resonance assignment for a particularly challenging protein based on systematic unlabeling of amino acids to complement incomplete NMR data sets

    International Nuclear Information System (INIS)

    Bellstedt, Peter; Seiboth, Thomas; Häfner, Sabine; Kutscha, Henriette; Ramachandran, Ramadurai; Görlach, Matthias

    2013-01-01

    NMR-based structure determination of a protein requires the assignment of resonances as indispensable first step. Even though heteronuclear through-bond correlation methods are available for that purpose, challenging situations arise in cases where the protein in question only yields samples of limited concentration and/or stability. Here we present a strategy based upon specific individual unlabeling of all 20 standard amino acids to complement standard NMR experiments and to achieve unambiguous backbone assignments for the fast precipitating 23 kDa catalytic domain of human aprataxin of which only incomplete standard NMR data sets could be obtained. Together with the validation of this approach utilizing the protein GB1 as a model, a comprehensive insight into metabolic interconversion ('scrambling”) of NH and CO groups in a standard Escherichia coli expression host is provided

  16. Investigation of pancreas tumour movements and of their potential markers by four-dimensional scanography: implication for image-guided radiotherapy

    International Nuclear Information System (INIS)

    Huguet, F.; Yorke, E.; Davidson, M.; Zhang, Z.; Jackson, A.; Mageras, G.; Wu, A.; Goodman, K.

    2011-01-01

    The authors report the study which aimed at quantifying pancreas tumour movements induced by breathing by using four-dimensional scanography, and at assessing the reliability of biliary prosthesis, of intra-tumor fiducials, and of an external maker as position markers of the gross tumour volume (GTV). The authors analyzed scanography images acquired during the simulation of 22 patients treated for locally advanced pancreas cancer by intensity-modulated conformational irradiation with respiratory gating. Average movements in different directions have measured. Respiratory gating limits the GTV movement amplitude by 40 to 60 per cent. GTV movements are in good correlation with that of biliary prostheses and intra-tumor fiducials. Short communication

  17. The end point of the first-order phase transition of the SU(2) gauge-Higgs model on a four-dimensional isotropic lattice

    International Nuclear Information System (INIS)

    Aoki, Y.; Csikor, F.; Fodor, Z.; Ukawa, A.

    1999-01-01

    We report results of a study of the end point of the electroweak phase transition of the SU(2) gauge-Higgs model defined on a four-dimensional isotropic lattice with N t = 2. Finite-size scaling study of Lee-Yang zeros yields λ c = 0.00116(16) for the end point. Combined with a zero-temperature measurement of Higgs and W boson masses, this leads to M H,c = 68.2 ± 6.6 GeV for the critical Higgs boson mass. An independent analysis of Binder cumulant gives a consistent value λ c = 0.00102(3) for the end point

  18. The four-dimensional non-uniform rational B-splines-based cardiac-torso phantom and its application in medical imaging research

    International Nuclear Information System (INIS)

    Li Chongguo; Wu Dake; Lang Jinyi

    2008-01-01

    Simulation skill is playing an increasingly important role in medical imaging research. four-dimensional non-uniform rational B-splines-based cardiac-torso (4D NCAT) phantom is new tool for meoical imaging res catch and when combined with accurate models for the imaging process a wealth of realistic imaging data from subjects of various anatomies. Can be provided 4D NCAT phantoms have bend widely used in medical research such as SPECT, PET, CT and so on. 4D NCAT phantoms have also been used in inverse planning system of intensity modulated radiation therapy. (authors)

  19. Targeted natural product isolation guided by HPLC-SPE-NMR: Constituents of Hubertia species

    DEFF Research Database (Denmark)

    Sprogoe, K.; Staek, D.; Jager, A.K.

    2007-01-01

    -hydroxyphenyl)acetyl]quinic acid (3), was performed. Finally, targeted isolation of 1 was achieved by SPE fractionation and preparative HPLC, followed by evaluation of its antioxidant and antimicrobial activity. In contrast to chlorogenic acid and 3,5-di-O-caffeoylquinic acid, which act as antioxidants...... full or partial identification of all major extract constituents and demonstrated the presence of unusual quinic acid derivatives containing the (1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl residue that exhibit strongly coupled ABXY patterns, the parameters of which were obtained by spin simulations....... Using homo- and heteronuclear 2D NMR data acquired in the HPLC-SPE-NMR mode, complete structure determination of three new natural products, i.e., 3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quini c acid (1), its 2-hydroxy derivative (2), and 3,5-di-O-caffeoyl-4-O-[(4...

  20. Study of fission dynamics of the excited nuclei produced in fusion reactions in the framework of the four-dimensional Langevin equations

    Energy Technology Data Exchange (ETDEWEB)

    Eslamizadeh, H. [Persian Gulf University, Department of Physics, Bushehr (Iran, Islamic Republic of)

    2014-12-01

    The dynamics of fission of excited nuclei has been studied by solving four-dimensional Langevin equations with dissipation generated through the chaos-weighted wall and window friction formula. The projection of the total spin of the compound nucleus to the symmetry axis, K, was considered as the fourth dimension in Langevin dynamical calculations. The average pre-scission neutron multiplicities, mean kinetic energy of fission fragments and the variances of the mass and kinetic energy have been calculated in a wide range of fissile parameter for compound nuclei {sup 162}Yb, {sup 172}Yb, {sup 215}Fr, {sup 224}Th, {sup 248}Cf, {sup 260}Rf and results compared with the experimental data. Calculations were performed with a constant dissipation coefficient of K, {sub γK} (MeV zs){sup -1/2}, and with a non-constant dissipation coefficient. Comparison of the theoretical results for the average pre-scission neutron multiplicities, mean kinetic energy of fission fragments and the variances of the mass and kinetic energy with the experimental data showed that the results of four-dimensional Langevin equations with a non-constant dissipation coefficient are in better agreement with the experimental data. Furthermore, the difference between the results of two models for compound nuclei with low fissile parameter is low whereas, for heavy compound nuclei, is high. (orig.)

  1. Unified treatment of complete orthonormal sets for wave functions, and Slater orbitals of particles with arbitrary spin in coordinate, momentum and four-dimensional spaces

    International Nuclear Information System (INIS)

    Guseinov, I.I.

    2007-01-01

    The new analytical relations of complete orthonormal sets for the tensor wave functions and the tensor Slater orbitals of particles with arbitrary spin in coordinate, momentum and four-dimensional spaces are derived using the properties of tensor spherical harmonics and complete orthonormal scalar basis sets of ψ α -exponential type orbitals, φ α -momentum space orbitals and z α -hyperspherical harmonics introduced by the author for particles with spin s=0, where the α=1,0,-1,-2,.... All of the tensor wave functions obtained are complete without the inclusion of the continuum and, therefore, their group of transformations is the four-dimensional rotation group O(4). The analytical formulas in coordinate space are also derived for the overlap integrals over tensor Slater orbitals with the same screening constant. We notice that the new idea presented in this work is the combination of tensor spherical harmonics of rank s with complete orthonormal scalar sets for radial parts of ψ α -, φ α - and z α -orbitals, where s=1/2,1,3/2,2,...

  2. Nonlinear spatio-temporal filtering of dynamic PET data using a four-dimensional Gaussian filter and expectation-maximization deconvolution

    International Nuclear Information System (INIS)

    Floberg, J M; Holden, J E

    2013-01-01

    We introduce a method for denoising dynamic PET data, spatio-temporal expectation-maximization (STEM) filtering, that combines four-dimensional Gaussian filtering with EM deconvolution. The initial Gaussian filter suppresses noise at a broad range of spatial and temporal frequencies and EM deconvolution quickly restores the frequencies most important to the signal. We aim to demonstrate that STEM filtering can improve variance in both individual time frames and in parametric images without introducing significant bias. We evaluate STEM filtering with a dynamic phantom study, and with simulated and human dynamic PET studies of a tracer with reversible binding behaviour, [C-11]raclopride, and a tracer with irreversible binding behaviour, [F-18]FDOPA. STEM filtering is compared to a number of established three and four-dimensional denoising methods. STEM filtering provides substantial improvements in variance in both individual time frames and in parametric images generated with a number of kinetic analysis techniques while introducing little bias. STEM filtering does bias early frames, but this does not affect quantitative parameter estimates. STEM filtering is shown to be superior to the other simple denoising methods studied. STEM filtering is a simple and effective denoising method that could be valuable for a wide range of dynamic PET applications. (paper)

  3. Gauge constructs and immersions of four-dimensional spacetimes in (4 + k)-dimensional flat spaces: algebraic evaluation of gravity fields

    International Nuclear Information System (INIS)

    Edelen, Dominic G B

    2003-01-01

    Local action of the fundamental group SO(a, 4 + k - a) is used to show that any solution of an algebraically closed differential system, that is generated from matrix Lie algebra valued 1-forms on a four-dimensional parameter space, will generate families of immersions of four-dimensional spacetimes R 4 in flat (4 + k)-dimensional spaces M 4+k with compatible signature. The algorithm is shown to work with local action of SO(a, 4 + k - a) replaced by local action of GL(4 + k). Immersions generated by local action of the Poincare group on the target spacetime are also obtained. Evaluations of the line elements, immersion loci and connection and curvature forms of these immersions are algebraic. Families of immersions that depend on one or more arbitrary functions are calculated for 1 ≤ k ≤ 4. Appropriate sections of graphs of the conformal factor for two and three interacting line singularities immersed in M 6 are given in appendix A. The local immersion theorem given in appendix B shows that all local solutions of the immersion problem are obtained by use of this method and an algebraic extension in exceptional cases

  4. Structural Studies of Bcl-xL/ligand Complexes using {sup 19}F NMR

    Energy Technology Data Exchange (ETDEWEB)

    Yu Liping; Hajduk, Philip J.; Mack, Jamey; Olejniczak, Edward T. [GPRD, Abbott Laboratories, Pharmaceutical Discovery Division (United States)], E-mail: Edward.olejniczak@abbott.com

    2006-04-15

    Fluorine atoms are often incorporated into drug molecules as part of the lead optimization process in order to improve affinity or modify undesirable metabolic and pharmacokinetic profiles. From an NMR perspective, the abundance of fluorinated drug leads provides an exploitable niche for structural studies using {sup 19}F NMR in the drug discovery process. As {sup 19}F has no interfering background signal from biological sources, {sup 19}F NMR studies of fluorinated drugs bound to their protein receptors can yield easily interpretable and unambiguous structural constraints. {sup 19}F can also be selectively incorporated into proteins to obtain additional constraints for structural studies. Despite these advantages, {sup 19}F NMR has rarely been exploited for structural studies due to its broad lines in macromolecules and their ligand complexes, leading to weak signals in {sup 1}H/{sup 19}F heteronuclear NOE experiments. Here we demonstrate several different experimental strategies that use {sup 19}F NMR to obtain ligand-protein structural constraints for ligands bound to the anti-apoptotic protein Bcl-xL, a drug target for anti-cancer therapy. These examples indicate the applicability of these methods to typical structural problems encountered in the drug development process.

  5. Four-dimensional (4D) flow of the whole heart and great vessels using real-time respiratory self-gating

    DEFF Research Database (Denmark)

    Uribe, Sergio; Beerbaum, Philipp; Sørensen, Thomas Sangild

    2009-01-01

    Four-dimensional (4D) flow imaging has been used to study flow patterns and pathophysiology, usually focused on specific thoracic vessels and cardiac chambers. Whole-heart 4D flow at high measurement accuracy covering the entire thoracic cardiovascular system would be desirable to simplify...... and improve hemodynamic assessment. This has been a challenge because compensation of respiratory motion is difficult to achieve, but it is paramount to limit artifacts and improve accuracy. In this work we propose a self-gating technique for respiratory motion-compensation integrated into a whole-heart 4D...... flow acquisition that overcomes these challenges. Flow components are measured in all three directions for each pixel over the complete cardiac cycle, and 1D volume projections are obtained at certain time intervals for respiratory gating in real time during the acquisition. The technique was tested...

  6. Solitons in four dimensional gravity

    International Nuclear Information System (INIS)

    Matos, T.

    1990-01-01

    An alternative method to solve the Chiral equations with SL (2,R) symmetry is developed. One gets the N-soliton solution using the Neugebauer Ansatz. For N = 1 one obtains the Backlund transformation of the Chiral equations. From the application of this transformation for the flat seed solution one finds the Kerr-NUT solution. This method can be applied to generate solutions of the n-dimensional Einstein equations (Author)

  7. Four-Dimensional Golden Search

    Energy Technology Data Exchange (ETDEWEB)

    Fenimore, Edward E. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-02-25

    The Golden search technique is a method to search a multiple-dimension space to find the minimum. It basically subdivides the possible ranges of parameters until it brackets, to within an arbitrarily small distance, the minimum. It has the advantages that (1) the function to be minimized can be non-linear, (2) it does not require derivatives of the function, (3) the convergence criterion does not depend on the magnitude of the function. Thus, if the function is a goodness of fit parameter such as chi-square, the convergence does not depend on the noise being correctly estimated or the function correctly following the chi-square statistic. And, (4) the convergence criterion does not depend on the shape of the function. Thus, long shallow surfaces can be searched without the problem of premature convergence. As with many methods, the Golden search technique can be confused by surfaces with multiple minima.

  8. Four-dimensional superstring models

    International Nuclear Information System (INIS)

    Lykken, J.D.

    1997-01-01

    These five lectures give an elementary introduction to perturbative superstring theory, superstring phenomenology, and the fermionic construction of perturbative string models. These lectures assume no prior knowledge of string theory. (author) string theory. (author)

  9. NMR-CT scanner

    International Nuclear Information System (INIS)

    Kose, Katsumi; Sato, Kozo; Sugimoto, Hiroshi; Sato, Masataka.

    1983-01-01

    A brief explanation is made on the imaging methods for a practical diagnostic NMR-CT scanner : A whole-body NMR-CT scanner utilizing a resistive magnet has been developed by Toshiba in cooperation with the Institute for Solid State Physics, the University of Tokyo. Typical NMR-CT images of volunteers and patients obtained in the clinical experiments using this device are presented. Detailed specifications are also shown about the practical NMR-CTs which are to be put on the market after obtaining the government approval. (author)

  10. S3 HMBC hetero: Spin-State-Selective HMBC for accurate measurement of long-range heteronuclear coupling constants

    DEFF Research Database (Denmark)

    Hoeck, Casper; Gotfredsen, Charlotte Held; Sørensen, Ole W.

    2017-01-01

    A novel method, Spin-State-Selective (S3) HMBC hetero, for accurate measurement of heteronuclear coupling constants is introduced. The method extends the S3 HMBC technique for measurement of homonuclear coupling constants by appending a pulse sequence element that interchanges the polarization...

  11. NMR imaging and pharmaceutical sciences

    International Nuclear Information System (INIS)

    Beall, P.T.; Good, W.R.

    1986-01-01

    Described is the technique of NMR-imaging in diagnostic medicine. Proton and phosphorus NMR in diagnosis of abnormal tissue pathology. Discussed is the value of NMR to the pharmaceutical sciences. NMR may play an important role in monitoring the response of tissues to drugs, determining the localization of drugs, performing real time pharmacokinetics and testing the use of NMR contrast pharmaceuticals

  12. Fragment based drug discovery: practical implementation based on ¹⁹F NMR spectroscopy.

    Science.gov (United States)

    Jordan, John B; Poppe, Leszek; Xia, Xiaoyang; Cheng, Alan C; Sun, Yax; Michelsen, Klaus; Eastwood, Heather; Schnier, Paul D; Nixey, Thomas; Zhong, Wenge

    2012-01-26

    Fragment based drug discovery (FBDD) is a widely used tool for discovering novel therapeutics. NMR is a powerful means for implementing FBDD, and several approaches have been proposed utilizing (1)H-(15)N heteronuclear single quantum coherence (HSQC) as well as one-dimensional (1)H and (19)F NMR to screen compound mixtures against a target of interest. While proton-based NMR methods of fragment screening (FBS) have been well documented and are widely used, the use of (19)F detection in FBS has been only recently introduced (Vulpetti et al. J. Am. Chem. Soc.2009, 131 (36), 12949-12959) with the aim of targeting "fluorophilic" sites in proteins. Here, we demonstrate a more general use of (19)F NMR-based fragment screening in several areas: as a key tool for rapid and sensitive detection of fragment hits, as a method for the rapid development of structure-activity relationship (SAR) on the hit-to-lead path using in-house libraries and/or commercially available compounds, and as a quick and efficient means of assessing target druggability.

  13. 1H and 13C NMR Chemical Shift Assignments and Conformational Analysis for the Two Diastereomers of the Vitamin K Epoxide Reductase Inhibitor Brodifacoum

    International Nuclear Information System (INIS)

    Cort, John R.; Cho, Herman M.

    2009-01-01

    Proton and 13C NMR chemical shift assignments and 1H-1H scalar couplings for the two diastereomers of the vitamin K epoxide reductase (VKOR) inhibitor brodifacoum have been determined from acetone solutions containing both diastereomers. Data were obtained from homo- and heteronuclear correlation spectra acquired at 1H frequencies of 750 and 900 MHz over a 268-303 K temperature range. Conformations inferred from scalar coupling and 1-D NOE measurements exhibit large differences between the diastereomers. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  14. Photochemical deposition of NiCoO x thin films from Ni/Co heteronuclear triketonate complexes

    International Nuclear Information System (INIS)

    Buono-Core, G.E.; Tejos, M.; Cabello, G.; Guzman, N.; Hill, R.H.

    2006-01-01

    UV light irradiation of thin films of a polyketonate Ni/Co heteronuclear complex, NiCo(DBA) 2 [DBA, dibenzoylacetone)], spin coated on Si(1 0 0) substrates produced NiCoO x mixed oxides as amorphous films. On annealing at 600 deg. C under air, the mixed oxide film decomposed to NiO and CoO as indicated by XRD measurements. The morphology of the as-deposited films was examined by AFM analysis showing a smooth surface with low rms roughness values. The ratio of Ni/Co (1.08) present in the film reflects the stoichiometry in the starting compound within the experimental error, as shown by XPS analysis. The large amount of carbon (20.8%) detected on the surface of the film may be due to the presence of phenyl rings in the precursor complex

  15. A four dimensional separation method based on continuous heart-cutting gas chromatography with ion mobility and high resolution mass spectrometry.

    Science.gov (United States)

    Lipok, Christian; Hippler, Jörg; Schmitz, Oliver J

    2018-02-09

    A two-dimensional GC (2D-GC) method was developed and coupled to an ion mobility-high resolution mass spectrometer, which enables the separation of complex samples in four dimensions (2D-GC, ion mobilility spectrometry and mass spectrometry). This approach works as a continuous multiheart-cutting GC-system (GC+GC), using a long modulation time of 20s, which allows the complete transfer of most of the first dimension peaks to the second dimension column without fractionation, in comparison to comprehensive two-dimensional gas chromatography (GCxGC). Hence, each compound delivers only one peak in the second dimension, which simplifies the data handling even when ion mobility spectrometry as a third and mass spectrometry as a fourth dimension are introduced. The analysis of a plant extract from Calendula officinales shows the separation power of this four dimensional separation method. The introduction of ion mobility spectrometry provides an additional separation dimension and allows to determine collision cross sections (CCS) of the analytes as a further physicochemical constant supporting the identification. A CCS database with more than 800 standard substances including drug-like compounds and pesticides was used for CCS data base search in this work. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Role of four-dimensional echocardiography with high-definition flow imaging and spatiotemporal image correlation in detecting fetal pulmonary veins.

    Science.gov (United States)

    Sun, Xue; Zhang, Ying; Fan, Miao; Wang, Yu; Wang, Meilian; Siddiqui, Faiza Amber; Sun, Wei; Sun, Feifei; Zhang, Dongyu; Lei, Wenjia; Hu, Guyue

    2017-06-01

    Prenatal diagnosis of fetal total anomalous pulmonary vein connection (TAPVC) remains challenging for most screening sonographers. The purpose of this study was to evaluate the use of four-dimensional echocardiography with high-definition flow imaging and spatiotemporal image correlation (4D-HDFI) in identifying pulmonary veins in normal and TAPVC fetuses. We retrospectively reviewed and performed 4D-HDFI in 204 normal and 12 fetuses with confirmed diagnosis of TAPVC. Cardiac volumes were available for postanalysis to obtain 4D-rendered images of the pulmonary veins. For the normal fetuses, two other traditional modalities including color Doppler and HDFI were used to detect the number of pulmonary veins and comparisons were made between each of these traditional methods and 4D-HDFI. For conventional echocardiography, HDFI modality was superior to color Doppler in detecting more pulmonary veins in normal fetuses throughout the gestational period. 4D-HDFI was the best method during the second trimester of pregnancy in identifying normal fetal pulmonary veins. 4D-HDFI images vividly depicted the figure, course, and drainage of pulmonary veins in both normal and TAPVC fetuses. HDFI and the advanced 4D-HDFI technique could facilitate identification of the anatomical features of pulmonary veins in both normal and TAPVC fetuses; 4D-HDFI therefore provides additional and more precise information than conventional echocardiography techniques. © 2017, Wiley Periodicals, Inc.

  17. Speed and amplitude of lung tumor motion precisely detected in four-dimensional setup and in real-time tumor-tracking radiotherapy

    International Nuclear Information System (INIS)

    Shirato, Hiroki; Suzuki, Keishiro; Sharp, Gregory C.; Fujita, Katsuhisa R.T.; Onimaru, Rikiya; Fujino, Masaharu; Kato, Norio; Osaka, Yasuhiro; Kinoshita, Rumiko; Taguchi, Hiroshi; Onodera, Shunsuke; Miyasaka, Kazuo

    2006-01-01

    Background: To reduce the uncertainty of registration for lung tumors, we have developed a four-dimensional (4D) setup system using a real-time tumor-tracking radiotherapy system. Methods and Materials: During treatment planning and daily setup in the treatment room, the trajectory of the internal fiducial marker was recorded for 1 to 2 min at the rate of 30 times per second by the real-time tumor-tracking radiotherapy system. To maximize gating efficiency, the patient's position on the treatment couch was adjusted using the 4D setup system with fine on-line remote control of the treatment couch. Results: The trajectory of the marker detected in the 4D setup system was well visualized and used for daily setup. Various degrees of interfractional and intrafractional changes in the absolute amplitude and speed of the internal marker were detected. Readjustments were necessary during each treatment session, prompted by baseline shifting of the tumor position. Conclusion: The 4D setup system was shown to be useful for reducing the uncertainty of tumor motion and for increasing the efficiency of gated irradiation. Considering the interfractional and intrafractional changes in speed and amplitude detected in this study, intercepting radiotherapy is the safe and cost-effective method for 4D radiotherapy using real-time tracking technology

  18. Dimensional Reduction of N=1, E_8 SYM over SU(3)/U(1) x U(1) x Z_3 and its four-dimensional effective action

    CERN Document Server

    Irges, Nikos; Zoupanos, George

    2011-01-01

    We present an extension of the Standard Model inspired by the E_8 x E_8 Heterotic String. In order that a reasonable effective Lagrangian is presented we neglect everything else other than the ten-dimensional N=1 supersymmetric Yang-Mills sector associated with one of the gauge factors and certain couplings necessary for anomaly cancellation. We consider a compactified space-time M_4 x B_0 / Z_3, where B_0 is the nearly-Kaehler manifold SU(3)/U(1) x U(1) and Z_3 is a freely acting discrete group on B_0. Then we reduce dimensionally the E_8 on this manifold and we employ the Wilson flux mechanism leading in four dimensions to an SU(3)^3 gauge theory with the spectrum of a N=1 supersymmetric theory. We compute the effective four-dimensional Lagrangian and demonstrate that an extension of the Standard Model is obtained with interesting features including a conserved baryon number and fixed tree level Yukawa couplings and scalar potential. The spectrum contains new states such as right handed neutrinos and heavy ...

  19. Four-dimensional real-time sonographically guided cauterization of the umbilical cord in a case of twin-twin transfusion syndrome.

    Science.gov (United States)

    Timor-Tritsch, Ilan E; Rebarber, Andrei; MacKenzie, Andrew; Caglione, Christopher F; Young, Bruce K

    2003-07-01

    In the past decade, three-dimensional (3D) sonographic technology has matured from a static imaging modality to near-real-time imaging. One of the more notable improvements in this technology has been the speed with which the imaged volume is acquired and displayed. This has enabled the birth of the near-real-time or four-dimensional (4D) sonographic concept. Using the 4D feature of the current 3D sonography machines allows us to follow moving structures, such as fetal motion, in almost real time. Shortly after the emergence of 3D and 4D technology as a clinical imaging tool, its use in guiding needles into structures was explored by other investigators. We present a case in which we used the 4D feature of our sonographic equipment to follow the course and motion of an instrument inserted into the uterus to occlude the umbilical cord of a fetus in a case of twin-twin transfusion syndrome.

  20. Fetal cardiac stroke volume determination by four-dimensional ultrasound with spatio-temporal image correlation compared with two-dimensional and Doppler ultrasonography.

    Science.gov (United States)

    Rizzo, Giuseppe; Capponi, Alessandra; Cavicchioni, Ottavia; Vendola, Marianne; Arduini, Domenico

    2007-12-01

    To assess the agreement of stroke volume (SV) measured with two-dimensional (2D) ultrasonography with Doppler capability (vs) four-dimensional (4D) with spatiotemporal image correlation (STIC) in normal and growth restricted fetuses. 2D Doppler and 4D STIC were used to measure SV of 40 normal fetuses at 20 to 22 and 28 to 32 weeks, and 16 growth-restricted fetuses at 26 to 34 weeks of gestation. Intraclass correlation was used to evaluate the agreement between left and right SV obtained by the two techniques, and proportionate Bland-Altman plots constructed. The time necessary to obtain SV was analyzed. The intraclass correlation coefficient between 2D Doppler and 4D STIC measurements for the left ventricle were 0.977 and 0.980 for the right ventricle. The proportionate limits of agreement between the two methods were 18.7 to 23.9% for the left ventricle and - 20.9 to 21.7% for the right ventricle. The time necessary to measure SV was significantly shorter with 4D STIC (3.1 (vs) 7.9 min p < 0.0001) than with 2D Doppler. There is a good agreement between SV measured either by 2D Doppler or by 4D STIC. The 4D STIC represents a simple and rapid technique to estimate fetal SV and promises to become the method of choice. Copyright (c) 2007 John Wiley & Sons, Ltd.

  1. Four-dimensional CT angiography (4D-CTA) in the evaluation of juvenile nasopharyngeal angiofibromas: comparison with digital subtraction angiography (DSA) and surgical findings.

    Science.gov (United States)

    Xiao, Zebin; Zheng, Yingyan; Li, Jian; Chen, Dehua; Liu, Fang; Cao, Dairong

    2017-12-01

    To explore the value of four-dimensional CT angiography (4D-CTA) in the preoperative evaluation of juvenile nasopharyngeal angiofibromas (JNAs) using 320-row volume CT. 4D-CTA and DSA data of 18 patients with histopathologically proven JNAs were retrospectively reviewed. The location, extent, feeding vessels and stage of JNAs were assessed by two radiologists independently and blindly. The agreements between both reviewers and between 4D-CTA and surgical findings for assessing the above indicators were analysed, respectively. The radiation dose and the number of feeding arteries between 4D-CTA and digital subtraction angiography (DSA) were also compared. 4D-CTA showed high diagnostic consistency with surgical pathology for JNAs with consistent rates of 96.2 and 100% in both reviewers, respectively. The effective dose of 4D-CTA was significantly less than that of DSA (p 0.05). 4D-CTA can provide a reliable preoperative diagnosis and assessment of JNAs, which is useful for determining the surgical strategy and management of this condition.

  2. Modulated Structures of Homologous Compounds In MO 3(ZnO) m( M=In, Ga; m=Integer) Described by Four-Dimensional Superspace Group

    Science.gov (United States)

    Li, Chunfei; Bando, Yoshio; Nakamura, Masaki; Onoda, Mitsuko; Kimizuka, Noboru

    1998-09-01

    The modulated structures appearing in the homologous compounds InMO3(ZnO)m(M=In, Ga;m=integer) were observed by using a high-resoultion transmission electron microscope and are described based on a four-dimensional superspace group. The electron diffraction patterns for compounds withmlarger than 6 reveal extra spots, indicating the formation of a modulated structure. The subcell structures form=odd and even numbers are assigned to be either monoclinic or orthorhombic, respectively. On the other hand, extra spots can be indexed by one-dimensional modulated structure. The possible space groups for the subcell structure areCm,C2, andC2/mform=odd numbers, while those form=even numbers areCcm21andCcmm, respectively. Then, corresponding possible superspace groups are assigned to bePC2s,PCmoverline1, andPC2/msoverline1for oddmnumbers andPCcm211overline1overline1andPCcmm1overline11for evenmnumbers. Based on the superspace group determination, a structure model for a one-dimensional modulated structure is proposed.

  3. Real-Space Imaging of Carrier Dynamics of Materials Surfaces by Second-Generation Four-Dimensional Scanning Ultrafast Electron Microscopy

    KAUST Repository

    Sun, Jingya

    2015-09-14

    In the fields of photocatalysis and photovoltaics, ultrafast dynamical processes, including carrier trapping and recombination on material surfaces, are among the key factors that determine the overall energy conversion efficiency. A precise knowledge of these dynamical events on the nanometer (nm) and femtosecond (fs) scales was not accessible until recently. The only way to access such fundamental processes fully is to map the surface dynamics selectively in real space and time. In this study, we establish a second generation of four-dimensional scanning ultrafast electron microscopy (4D S-UEM) and demonstrate the ability to record time-resolved images (snapshots) of material surfaces with 650 fs and ∼5 nm temporal and spatial resolutions, respectively. In this method, the surface of a specimen is excited by a clocking optical pulse and imaged using a pulsed primary electron beam as a probe pulse, generating secondary electrons (SEs), which are emitted from the surface of the specimen in a manner that is sensitive to the local electron/hole density. This method provides direct and controllable information regarding surface dynamics. We clearly demonstrate how the surface morphology, grains, defects, and nanostructured features can significantly impact the overall dynamical processes on the surface of photoactive-materials. In addition, the ability to access two regimes of dynamical probing in a single experiment and the energy loss of SEs in semiconductor-nanoscale materials will also be discussed.

  4. Performance of new 400-MHz HTS power-driven magnet NMR technology on typical pharmaceutical API, cinacalcet HCl.

    Science.gov (United States)

    Silva Elipe, Maria Victoria; Donovan, Neil; Krull, Robert; Pooke, Donald; Colson, Kimberly L

    2018-04-17

    After years towards higher field strength magnets, nuclear magnetic resonance (NMR) technology in commercial instruments in the past decade has expanded at low and high magnetic fields to take advantage of new opportunities. At lower field strengths, permanent magnets are well established, whereas for midrange and high field, developments utilize superconducting magnets cooled with cryogenic liquids. Recently, the desire to locate NMR spectrometers in nontypical NMR laboratories has created interest in the development of cryogen-free magnets. These magnets require no cryogenic maintenance, eliminating routine filling and large cryogen dewars in the facility. Risks of spontaneous quenches and safety concerns when working with cryogenic liquids are eliminated. The highest field commercially available cryogen-free NMR magnet previously reported was at 4.7 T in 2013. Here we tested a prototype cryogen-free 9.4-T power-driven high-temperature-superconducting (HTS) magnet mated to commercial NMR spectrometer electronics. We chose cinacalcet HCl, a typical active pharmaceutical ingredient, to evaluate its performance towards structure elucidation. Satisfactory standard 1D and 2D homonuclear and heteronuclear NMR results were obtained and compared with those from a standard 9.4-T cryogenically cooled superconducting NMR instrument. The results were similar between both systems with minor differences. Further comparison with different shims and probes in the HTS magnet system confirmed that the magnet homogeneity profile could be matched with commercially available NMR equipment for optimal results. We conclude that HTS magnet technology works well providing results comparable with those of standard instruments, leading us to investigate additional applications for this magnet technology outside a traditional NMR facility. Copyright © 2018 John Wiley & Sons, Ltd.

  5. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    Pines, A.

    1988-08-01

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

  6. Lectures on pulsed NMR

    International Nuclear Information System (INIS)

    Pines, A.

    1986-09-01

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

  7. High Field In Vivo 13C Magnetic Resonance Spectroscopy of Brain by Random Radiofrequency Heteronuclear Decoupling and Data Sampling

    Science.gov (United States)

    Li, Ningzhi; Li, Shizhe; Shen, Jun

    2017-06-01

    In vivo 13C magnetic resonance spectroscopy (MRS) is a unique and effective tool for studying dynamic human brain metabolism and the cycling of neurotransmitters. One of the major technical challenges for in vivo 13C-MRS is the high radio frequency (RF) power necessary for heteronuclear decoupling. In the common practice of in vivo 13C-MRS, alkanyl carbons are detected in the spectra range of 10-65ppm. The amplitude of decoupling pulses has to be significantly greater than the large one-bond 1H-13C scalar coupling (1JCH=125-145 Hz). Two main proton decoupling methods have been developed: broadband stochastic decoupling and coherent composite or adiabatic pulse decoupling (e.g., WALTZ); the latter is widely used because of its efficiency and superb performance under inhomogeneous B1 field. Because the RF power required for proton decoupling increases quadratically with field strength, in vivo 13C-MRS using coherent decoupling is often limited to low magnetic fields (protons via weak long-range 1H-13C scalar couplings, which can be decoupled using low RF power broadband stochastic decoupling. Recently, the carboxylic/amide 13C-MRS technique using low power random RF heteronuclear decoupling was safely applied to human brain studies at 7T. Here, we review the two major decoupling methods and the carboxylic/amide 13C-MRS with low power decoupling strategy. Further decreases in RF power deposition by frequency-domain windowing and time-domain random under-sampling are also discussed. Low RF power decoupling opens the possibility of performing in vivo 13C experiments of human brain at very high magnetic fields (such as 11.7T), where signal-to-noise ratio as well as spatial and temporal spectral resolution are more favorable than lower fields.

  8. Sine-squared shifted pulses for recoupling interactions in solid-state NMR

    Science.gov (United States)

    Jain, Mukul G.; Rajalakshmi, G.; Equbal, Asif; Mote, Kaustubh R.; Agarwal, Vipin; Madhu, P. K.

    2017-06-01

    Rotational-Echo DOuble-Resonance (REDOR) is a versatile experiment for measuring internuclear distance between two heteronuclear spins in solid-state NMR. At slow to intermediate magic-angle spinning (MAS) frequencies, the measurement of distances between strongly coupled spins is challenging due to rapid dephasing of magnetisation. This problem can be remedied by employing the pulse-shifted version of REDOR known as Shifted-REDOR (S-REDOR) that scales down the recoupled dipolar coupling. In this study, we propose a new variant of the REDOR sequence where the positions of the π pulses are determined by a sine-squared function. This new variant has scaling properties similar to S-REDOR. We use theory, numerical simulations, and experiments to compare the dipolar recoupling efficiencies and the experimental robustness of the three REDOR schemes. The proposed variant has advantages in terms of radiofrequency field requirements at fast MAS frequencies.

  9. Comparison of IGRT Registration Strategies for Optimal Coverage of Primary Lung Tumors and Involved Nodes Based on Multiple Four-Dimensional CT Scans Obtained Throughout the Radiotherapy Course

    International Nuclear Information System (INIS)

    Mohammed, Nasiruddin; Kestin, Larry; Grills, Inga; Shah, Chirag; Glide-Hurst, Carri; Yan, Di; Ionascu, Dan

    2012-01-01

    Purpose: To investigate the impact of primary tumor and involved lymph node (LN) geometry (centroid, shape, volume) on internal target volume (ITV) throughout treatment for locally advanced non–small cell lung cancer using weekly four-dimensional computed tomography (4DCT). Methods and Materials: Eleven patients with advanced non–small cell lung cancer were treated using image-guided radiotherapy with acquisition of weekly 10-Phase 4DCTs (n = 51). Initial ITV was based on planning 4DCT. Master-ITV incorporated target geometry across the entire treatment (all 4DCTs). Geographic miss was defined as the % Master-ITV positioned outside of the initial planning ITV after registration is complete. Registration strategies considered were bony (B), primary tumor soft tissue alone (T), and registration based on primary tumor and involved LNs (T L N). Results: The % geographic miss for the primary tumor, mediastinal, and hilar lymph nodes based on each registration strategy were (1) B: 30%, 30%, 30%; (2) T: 21%, 40%, 36%; and (3) T L N: 26%, 26%, 27%. Mean geographic expansions to encompass 100% of the primary tumor and involved LNs were 1.2 ± 0.7 cm and 0.8 ± 0.3 cm, respectively, for B and T L N. Primary and involved LN expansions were 0.7 ± 0.5 cm and 1.1 ± 0.5 cm for T. Conclusion: T is best for solitary targets. When treatments include primary tumor and LNs, B and T L N provide more comprehensive geographic coverage. We have identified high % geographic miss when considering multiple registration strategies. The dosimetric implications are the subject of future study.

  10. Assessing Respiration-Induced Tumor Motion and Internal Target Volume Using Four-Dimensional Computed Tomography for Radiotherapy of Lung Cancer

    International Nuclear Information System (INIS)

    Liu, H. Helen; Balter, Peter; Tutt, Teresa; Choi, Bum; Zhang, Joy; Wang, Catherine; Chi, Melinda; Luo Dershan; Pan Tinsu; Hunjan, Sandeep; Starkschall, George; Rosen, Isaac; Prado, Karl; Liao Zhongxing; Chang, Joe; Komaki, Ritsuko; Cox, James D.; Mohan, Radhe; Dong Lei

    2007-01-01

    Purpose: To assess three-dimensional tumor motion caused by respiration and internal target volume (ITV) for radiotherapy of lung cancer. Methods and Materials: Respiration-induced tumor motion was analyzed for 166 tumors from 152 lung cancer patients, 57.2% of whom had Stage III or IV non-small-cell lung cancer. All patients underwent four-dimensional computed tomography (4DCT) during normal breathing before treatment. The expiratory phase of 4DCT images was used as the reference set to delineate gross tumor volume (GTV). Gross tumor volumes on other respiratory phases and resulting ITVs were determined using rigid-body registration of 4DCT images. The association of GTV motion with various clinical and anatomic factors was analyzed statistically. Results: The proportions of tumors that moved >0.5 cm along the superior-inferior (SI), lateral, and anterior-posterior (AP) axes during normal breathing were 39.2%, 1.8%, and 5.4%, respectively. For 95% of the tumors, the magnitude of motion was less than 1.34 cm, 0.40 cm, and 0.59 cm along the SI, lateral, and AP directions. The principal component of tumor motion was in the SI direction, with only 10.8% of tumors moving >1.0 cm. The tumor motion was found to be associated with diaphragm motion, the SI tumor location in the lung, size of the GTV, and disease T stage. Conclusions: Lung tumor motion is primarily driven by diaphragm motion. The motion of locally advanced lung tumors is unlikely to exceed 1.0 cm during quiet normal breathing except for small lesions located in the lower half of the lung

  11. Comparison of IGRT Registration Strategies for Optimal Coverage of Primary Lung Tumors and Involved Nodes Based on Multiple Four-Dimensional CT Scans Obtained Throughout the Radiotherapy Course

    Energy Technology Data Exchange (ETDEWEB)

    Mohammed, Nasiruddin; Kestin, Larry; Grills, Inga; Shah, Chirag; Glide-Hurst, Carri; Yan, Di [Department of Radiation Oncology, William Beaumont Hospital, Royal Oak, MI (United States); Ionascu, Dan, E-mail: Dan.ionascu@beaumont.edu [Department of Radiation Oncology, William Beaumont Hospital, Royal Oak, MI (United States)

    2012-03-15

    Purpose: To investigate the impact of primary tumor and involved lymph node (LN) geometry (centroid, shape, volume) on internal target volume (ITV) throughout treatment for locally advanced non-small cell lung cancer using weekly four-dimensional computed tomography (4DCT). Methods and Materials: Eleven patients with advanced non-small cell lung cancer were treated using image-guided radiotherapy with acquisition of weekly 10-Phase 4DCTs (n = 51). Initial ITV was based on planning 4DCT. Master-ITV incorporated target geometry across the entire treatment (all 4DCTs). Geographic miss was defined as the % Master-ITV positioned outside of the initial planning ITV after registration is complete. Registration strategies considered were bony (B), primary tumor soft tissue alone (T), and registration based on primary tumor and involved LNs (T{sub L}N). Results: The % geographic miss for the primary tumor, mediastinal, and hilar lymph nodes based on each registration strategy were (1) B: 30%, 30%, 30%; (2) T: 21%, 40%, 36%; and (3) T{sub L}N: 26%, 26%, 27%. Mean geographic expansions to encompass 100% of the primary tumor and involved LNs were 1.2 {+-} 0.7 cm and 0.8 {+-} 0.3 cm, respectively, for B and T{sub L}N. Primary and involved LN expansions were 0.7 {+-} 0.5 cm and 1.1 {+-} 0.5 cm for T. Conclusion: T is best for solitary targets. When treatments include primary tumor and LNs, B and T{sub L}N provide more comprehensive geographic coverage. We have identified high % geographic miss when considering multiple registration strategies. The dosimetric implications are the subject of future study.

  12. Four-dimensional measurement of the displacement of internal fiducial and skin markers during 320-multislice computed tomography scanning of breast cancer.

    Science.gov (United States)

    Yamashita, Hideomi; Okuma, Kae; Tada, Keiichiro; Shiraishi, Kenshiro; Takahashi, Wataru; Shibata-Mobayashi, Shino; Sakumi, Akira; Saotome, Naoya; Haga, Akihiro; Onoe, Tsuyoshi; Ino, Kenji; Akahane, Masaaki; Ohtomo, Kuni; Nakagawa, Keiichi

    2012-10-01

    To study the three-dimensional movement of internal tumor bed fiducial and breast skin markers, using 320-multislice computed tomography (CT); and to analyze intrafractional errors for breast cancer patients undergoing breast irradiation. This study examined 280 markers on the skin of the breast (200 markers) and on the primary tumor bed (80 markers) of 20 patients treated by external-beam photon radiotherapy. Motion assessment was analyzed in 41 respiratory phases during 20 s of cine CT in the radiotherapy position. To assess intrafractional errors resulting from respiratory motion, four-dimensional CT scans were acquired for 20 patients. Motion in the anterior-posterior (A/P) and superior-inferior (S/I) directions showed a strong correlation (|r| > 0.7) with the respiratory curve for most markers (79% and 70%, respectively). The average marker displacements between maximum and minimum value during 20 s for the 200 breast skin metal markers were 1.1 ± 0.3 mm, 2.1 ± 0.6 mm, and 1.6 ± 0.4 mm in the left-right, A/P, and S/I directions, respectively. For the 80 tumor bed clips, displacements were 0.9 ± 0.2 mm in left-right, 1.7 ± 0.5 mm in A/P, and 1.1 ± 0.3 mm in S/I. There was no significant difference in the motion between breast quadrant regions or between the primary site and the other regions. Motion in primary breast tumors was evaluated with 320-multislice CT. Very little change was detected during individual radiation treatment fractions. Copyright © 2012 Elsevier Inc. All rights reserved.

  13. Comparison of Intensity-Modulated Radiotherapy Planning Based on Manual and Automatically Generated Contours Using Deformable Image Registration in Four-Dimensional Computed Tomography of Lung Cancer Patients

    International Nuclear Information System (INIS)

    Weiss, Elisabeth; Wijesooriya, Krishni; Ramakrishnan, Viswanathan; Keall, Paul J.

    2008-01-01

    Purpose: To evaluate the implications of differences between contours drawn manually and contours generated automatically by deformable image registration for four-dimensional (4D) treatment planning. Methods and Materials: In 12 lung cancer patients intensity-modulated radiotherapy (IMRT) planning was performed for both manual contours and automatically generated ('auto') contours in mid and peak expiration of 4D computed tomography scans, with the manual contours in peak inspiration serving as the reference for the displacement vector fields. Manual and auto plans were analyzed with respect to their coverage of the manual contours, which were assumed to represent the anatomically correct volumes. Results: Auto contours were on average larger than manual contours by up to 9%. Objective scores, D 2% and D 98% of the planning target volume, homogeneity and conformity indices, and coverage of normal tissue structures (lungs, heart, esophagus, spinal cord) at defined dose levels were not significantly different between plans (p = 0.22-0.94). Differences were statistically insignificant for the generalized equivalent uniform dose of the planning target volume (p = 0.19-0.94) and normal tissue complication probabilities for lung and esophagus (p = 0.13-0.47). Dosimetric differences >2% or >1 Gy were more frequent in patients with auto/manual volume differences ≥10% (p = 0.04). Conclusions: The applied deformable image registration algorithm produces clinically plausible auto contours in the majority of structures. At this stage clinical supervision of the auto contouring process is required, and manual interventions may become necessary. Before routine use, further investigations are required, particularly to reduce imaging artifacts

  14. Interfractional variability of respiration-induced esophageal tumor motion quantified using fiducial markers and four-dimensional cone-beam computed tomography.

    Science.gov (United States)

    Jin, Peng; Hulshof, Maarten C C M; van Wieringen, Niek; Bel, Arjan; Alderliesten, Tanja

    2017-07-01

    To investigate the interfractional variability of respiration-induced esophageal tumor motion using fiducial markers and four-dimensional cone-beam computed tomography (4D-CBCT) and assess if a 4D-CT is sufficient for predicting the motion during the treatment. Twenty-four patients with 63 markers visible in the retrospectively reconstructed 4D-CBCTs were included. For each marker, we calculated the amplitude and trajectory of the respiration-induced motion. Possible time trends of the amplitude over the treatment course and the interfractional variability of amplitudes and trajectory shapes were assessed. Further, the amplitudes measured in the 4D-CT were compared to those in the 4D-CBCTs. The amplitude was largest in the cranial-caudal direction of the distal esophagus (mean: 7.1mm) and proximal stomach (mean: 7.8mm). No time trend was observed in the amplitude over the treatment course. The interfractional variability of amplitudes and trajectory shapes was limited (mean: ≤1.4mm). Moreover, small and insignificant deviation was found between the amplitudes quantified in the 4D-CT and in the 4D-CBCT (mean absolute difference: ≤1.0mm). The limited interfractional variability of amplitudes and trajectory shapes and small amplitude difference between 4D-CT-based and 4D-CBCT-based measurements imply that a single 4D-CT would be sufficient for predicting the respiration-induced esophageal tumor motion during the treatment course. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. SU-G-TeP1-06: Fast GPU Framework for Four-Dimensional Monte Carlo in Adaptive Intensity Modulated Proton Therapy (IMPT) for Mobile Tumors

    Energy Technology Data Exchange (ETDEWEB)

    Botas, P [Massachusetts General Hospital and Harvard Medical School, Boston, MA (United States); Heidelberg University, Heidelberg (Germany); Grassberger, C; Sharp, G; Paganetti, H [Massachusetts General Hospital and Harvard Medical School, Boston, MA (United States); Qin, N; Jia, X; Jiang, S [UT Southwestern Medical Center, Dallas, TX (United States)

    2016-06-15

    Purpose: To demonstrate the feasibility of fast Monte Carlo (MC) treatment planning and verification using four-dimensional CT (4DCT) for adaptive IMPT for lung cancer patients. Methods: A validated GPU MC code, gPMC, has been linked to the patient database at our institution and employed to compute the dose-influence matrices (Dij) on the planning CT (pCT). The pCT is an average of the respiratory motion of the patient. The Dijs and patient structures were fed to the optimizer to calculate a treatment plan. To validate the plan against motion, a 4D dose distribution averaged over the possible starting phases is calculated using the 4DCT and a model of the time structure of the delivered spot map. The dose is accumulated using vector maps created by a GPU-accelerated deformable image registration program (DIR) from each phase of the 4DCT to the reference phase using the B-spline method. Calculation of the Dij matrices and the DIR are performed on a cluster, with each field and vector map calculated in parallel. Results: The Dij production takes ∼3.5s per beamlet for 10e6 protons, depending on the energy and the CT size. Generating a plan with 4D simulation of 1000 spots in 4 fields takes approximately 1h. To test the framework, IMPT plans for 10 lung cancer patients were generated for validation. Differences between the planned and the delivered dose of 19% in dose to some organs at risk and 1.4/21.1% in target mean dose/homogeneity with respect to the plan were observed, suggesting potential for improvement if adaptation is considered. Conclusion: A fast MC treatment planning framework has been developed that allows reliable plan design and verification for mobile targets and adaptation of treatment plans. This will significantly impact treatments for lung tumors, as 4D-MC dose calculations can now become part of planning strategies.

  16. The Prognostic Value of a Four-Dimensional CT Angiography-Based Collateral Grading Scale for Reperfusion Therapy in Acute Ischemic Stroke Patients.

    Science.gov (United States)

    Zhang, Sheng; Chen, Weili; Tang, Huan; Han, Quan; Yan, Shenqiang; Zhang, Xiaocheng; Chen, Qingmeng; Parsons, Mark; Wang, Shaoshi; Lou, Min

    2016-01-01

    Leptomeningeal collaterals, which affects tissue fate, are still challenging to assess. Four-dimensional CT angiography (4D CTA) originated from CT perfusion (CTP) provides the possibility of non-invasive and time-resolved assessment of leptomeningeal collateral flow. We sought to develop a comprehensive rating system to integrate the speed and extent of collateral flow on 4D CTA, and investigate its prognostic value for reperfusion therapy in acute ischemic stroke (AIS) patients. We retrospectively studied 80 patients with M1 ± internal carotid artery (ICA) occlusion who had baseline CTP before intravenous thrombolysis. The velocity and extent of collaterals were evaluated by regional leptomeningeal collateral score on peak phase (rLMC-P) and temporally fused intensity projections (tMIP) (rLMC-M) on 4D CTA, respectively. The cutoffs of rLMC-P and rLMC-M score for predicting good outcome (mRS score ≤ 2) were integrated to develop the collateral grading scale (CGS) (rating from 0-2). The CGS score was correlated with 3-months mRS score (non-recanalizers: ρ = -0.495, p = 0.01; recanalizers: ρ = -0.671, p < 0.001). Patients with intermediate or good collaterals (CGS score of 1 and 2) who recanalized were more likely to have good outcome than those without recanalization (p = 0.038, p = 0.018), while there was no significant difference in outcome in patients with poor collaterals (CGS score of 0) stratified by recanalization (p = 0.227). Identification of collaterals based on CGS may help to select good responders to reperfusion therapy in patients with large artery occlusion.

  17. The English version of the four-dimensional symptom questionnaire (4DSQ) measures the same as the original Dutch questionnaire: a validation study.

    Science.gov (United States)

    Terluin, Berend; Smits, Niels; Miedema, Baukje

    2014-12-01

    Translations of questionnaires need to be carefully validated to assure that the translation measures the same construct(s) as the original questionnaire. The four-dimensional symptom questionnaire (4DSQ) is a Dutch self-report questionnaire measuring distress, depression, anxiety and somatization. To evaluate the equivalence of the English version of the 4DSQ. 4DSQ data of English and Dutch speaking general practice attendees were analysed and compared. The English speaking group consisted of 205 attendees, aged 18-64 years, in general practice, in Canada whereas the Dutch group consisted of 302 general practice attendees in the Netherlands. Differential item functioning (DIF) analysis was conducted using the Mantel-Haenszel method and ordinal logistic regression. Differential test functioning (DTF; i.e., the scale impact of DIF) was evaluated using linear regression analysis. DIF was detected in 2/16 distress items, 2/6 depression items, 2/12 anxiety items, and 1/16 somatization items. With respect to mean scale scores, the impact of DIF on the scale level was negligible for all scales. On the anxiety scale DIF caused the English speaking patients with moderate to severe anxiety to score about one point lower than Dutch patients with the same anxiety level. The English 4DSQ measures the same constructs like the original Dutch 4DSQ. The distress, depression and somatization scales can employ the same cut-off points as the corresponding Dutch scales. However, cut-off points of the English 4DSQ anxiety scale should be lowered by one point to retain the same meaning as the Dutch anxiety cut-off points.

  18. Mid-Ventilation Concept for Mobile Pulmonary Tumors: Internal Tumor Trajectory Versus Selective Reconstruction of Four-Dimensional Computed Tomography Frames Based on External Breathing Motion

    International Nuclear Information System (INIS)

    Guckenberger, Matthias; Wilbert, Juergen; Krieger, Thomas; Richter, Anne; Baier, Kurt; Flentje, Michael

    2009-01-01

    Purpose: To evaluate the accuracy of direct reconstruction of mid-ventilation and peak-phase four-dimensional (4D) computed tomography (CT) frames based on the external breathing signal. Methods and Materials: For 11 patients with 15 pulmonary targets, a respiration-correlated CT study (4D CT) was acquired for treatment planning. After retrospective time-based sorting of raw projection data and reconstruction of eight CT frames equally distributed over the breathing cycle, mean tumor position (P mean ), mid-ventilation frame, and breathing motion were evaluated based on the internal tumor trajectory. Analysis of the external breathing signal (pressure sensor around abdomen) with amplitude-based sorting of projections was performed for direct reconstruction of the mid-ventilation frame and frames at peak phases of the breathing cycle. Results: On the basis of the eight 4D CT frames equally spaced in time, tumor motion was largest in the craniocaudal direction, with 12 ± 7 mm on average. Tumor motion between the two frames reconstructed at peak phases was not different in the craniocaudal and anterior-posterior directions but was systematically smaller in the left-right direction by 1 mm on average. The 3-dimensional distance between P mean and the tumor position in the mid-ventilation frame based on the internal tumor trajectory was 1.2 ± 1 mm. Reconstruction of the mid-ventilation frame at the mean amplitude position of the external breathing signal resulted in tumor positions 2.0 ± 1.1 mm distant from P mean . Breathing-induced motion artifacts in mid-ventilation frames caused negligible changes in tumor volume and shape. Conclusions: Direct reconstruction of the mid-ventilation frame and frames at peak phases based on the external breathing signal was reliable. This makes the reconstruction of only three 4D CT frames sufficient for application of the mid-ventilation technique in clinical practice.

  19. SU-F-J-133: Adaptive Radiation Therapy with a Four-Dimensional Dose Calculation Algorithm That Optimizes Dose Distribution Considering Breathing Motion

    Energy Technology Data Exchange (ETDEWEB)

    Ali, I; Algan, O; Ahmad, S [University of Oklahoma Health Sciences, Oklahoma City, OK (United States); Alsbou, N [University of Central Oklahoma, Edmond, OK (United States)

    2016-06-15

    Purpose: To model patient motion and produce four-dimensional (4D) optimized dose distributions that consider motion-artifacts in the dose calculation during the treatment planning process. Methods: An algorithm for dose calculation is developed where patient motion is considered in dose calculation at the stage of the treatment planning. First, optimal dose distributions are calculated for the stationary target volume where the dose distributions are optimized considering intensity-modulated radiation therapy (IMRT). Second, a convolution-kernel is produced from the best-fitting curve which matches the motion trajectory of the patient. Third, the motion kernel is deconvolved with the initial dose distribution optimized for the stationary target to produce a dose distribution that is optimized in four-dimensions. This algorithm is tested with measured doses using a mobile phantom that moves with controlled motion patterns. Results: A motion-optimized dose distribution is obtained from the initial dose distribution of the stationary target by deconvolution with the motion-kernel of the mobile target. This motion-optimized dose distribution is equivalent to that optimized for the stationary target using IMRT. The motion-optimized and measured dose distributions are tested with the gamma index with a passing rate of >95% considering 3% dose-difference and 3mm distance-to-agreement. If the dose delivery per beam takes place over several respiratory cycles, then the spread-out of the dose distributions is only dependent on the motion amplitude and not affected by motion frequency and phase. This algorithm is limited to motion amplitudes that are smaller than the length of the target along the direction of motion. Conclusion: An algorithm is developed to optimize dose in 4D. Besides IMRT that provides optimal dose coverage for a stationary target, it extends dose optimization to 4D considering target motion. This algorithm provides alternative to motion management

  20. Correlations of third-trimester hiatal biometry obtained using four-dimensional translabial ultrasonography with the delivery route in nulliparous pregnant women

    Directory of Open Access Journals (Sweden)

    Teerayut Temtanakitpaisan

    2016-01-01

    Full Text Available Purpose: The goal of this study was to evaluate normal hiatal dimensions in the third trimester in nulliparous Thai pregnant women and to establish which biometric factors were associated with various pregnancy outcomes. Methods: Fifty-seven consecutive nulliparous pregnant Thai women in their third trimester were recruited on a voluntary basis from April to October 2014. All subjects underwent four-dimensional (4D translabial ultrasonography. Hiatal biometric parameters were measured at rest, while performing a Valsalva maneuver, and during contraction. Information about the patients’ eventual deliveries was obtained from their medical records. Results: The mean values of the patients’ age, body mass index, and gestational age at the time of examination were 27.4±5.47 years, 26.7±3.48 kg/m2, and 36.6±1.49 weeks, respectively. No subjects had vaginal lumps or experienced prolapse greater than stage 1 of the Pelvic Organ Prolapse Quantification system. Ultrasonography showed that the mean values of the hiatal area at rest, while performing a Valsalva maneuver, and during contraction were 13.10±2.92 cm2, 17.50±4.81 cm2, and 9.69±2.09 cm2, respectively. The hiatal area at rest, the axial measurement at rest, and the axial measurement while performing a Valsalva maneuver were significantly associated with the route of delivery (P=0.02, P=0.04, and P=0.03, respectively. Conclusion: The route of delivery was associated with hiatal biometric values measured using 4D translabial ultrasonography, based on the results of nulliparous Thai women in the third trimester.

  1. Cerebral Hemodynamics in Patients with Hemolytic Uremic Syndrome Assessed by Susceptibility Weighted Imaging and Four-Dimensional Non-Contrast MR Angiography.

    Science.gov (United States)

    Löbel, Ulrike; Forkert, Nils Daniel; Schmitt, Peter; Dohrmann, Thorsten; Schroeder, Maria; Magnus, Tim; Kluge, Stefan; Weiler-Normann, Christina; Bi, Xiaoming; Fiehler, Jens; Sedlacik, Jan

    2016-01-01

    Conventional magnetic resonance imaging (MRI) of patients with hemolytic uremic syndrome (HUS) and neurological symptoms performed during an epidemic outbreak of Escherichia coli O104:H4 in Northern Europe has previously shown pathological changes in only approximately 50% of patients. In contrast, susceptibility-weighted imaging (SWI) revealed a loss of venous contrast in a large number of patients. We hypothesized that this observation may be due to an increase in cerebral blood flow (CBF) and aimed to identify a plausible cause. Baseline 1.5T MRI scans of 36 patients (female, 26; male, 10; mean age, 38.2±19.3 years) were evaluated. Venous contrast was rated on standard SWI minimum intensity projections. A prototype four-dimensional (time resolved) magnetic resonance angiography (4D MRA) assessed cerebral hemodynamics by global time-to-peak (TTP), as a surrogate marker for CBF. Clinical parameters studied were hemoglobin, hematocrit, creatinine, urea levels, blood pressure, heart rate, and end-tidal CO2. SWI venous contrast was abnormally low in 33 of 36 patients. TTP ranged from 3.7 to 10.2 frames (mean, 7.9 ± 1.4). Hemoglobin at the time of MRI (n = 35) was decreased in all patients (range, 5.0 to 12.6 g/dL; mean, 8.2 ± 1.4); hematocrit (n = 33) was abnormally low in all but a single patient (range, 14.3 to 37.2%; mean, 23.7 ± 4.2). Creatinine was abnormally high in 30 of 36 patients (83%) (range, 0.8 to 9.7; mean, 3.7 ± 2.2). SWI venous contrast correlated significantly with hemoglobin (r = 0.52, P = 0.0015), hematocrit (r = 0.65, P effect of blood transfusions in patients with HUS and neurological symptoms.

  2. Four dimensional data assimilation (FDDA) impacts on WRF performance in simulating inversion layer structure and distributions of CMAQ-simulated winter ozone concentrations in Uintah Basin

    Science.gov (United States)

    Tran, Trang; Tran, Huy; Mansfield, Marc; Lyman, Seth; Crosman, Erik

    2018-03-01

    Four-dimensional data assimilation (FDDA) was applied in WRF-CMAQ model sensitivity tests to study the impact of observational and analysis nudging on model performance in simulating inversion layers and O3 concentration distributions within the Uintah Basin, Utah, U.S.A. in winter 2013. Observational nudging substantially improved WRF model performance in simulating surface wind fields, correcting a 10 °C warm surface temperature bias, correcting overestimation of the planetary boundary layer height (PBLH) and correcting underestimation of inversion strengths produced by regular WRF model physics without nudging. However, the combined effects of poor performance of WRF meteorological model physical parameterization schemes in simulating low clouds, and warm and moist biases in the temperature and moisture initialization and subsequent simulation fields, likely amplified the overestimation of warm clouds during inversion days when observational nudging was applied, impacting the resulting O3 photochemical formation in the chemistry model. To reduce the impact of a moist bias in the simulations on warm cloud formation, nudging with the analysis water mixing ratio above the planetary boundary layer (PBL) was applied. However, due to poor analysis vertical temperature profiles, applying analysis nudging also increased the errors in the modeled inversion layer vertical structure compared to observational nudging. Combining both observational and analysis nudging methods resulted in unrealistically extreme stratified stability that trapped pollutants at the lowest elevations at the center of the Uintah Basin and yielded the worst WRF performance in simulating inversion layer structure among the four sensitivity tests. The results of this study illustrate the importance of carefully considering the representativeness and quality of the observational and model analysis data sets when applying nudging techniques within stable PBLs, and the need to evaluate model results

  3. Dosimetric Advantages of Four-Dimensional Adaptive Image-Guided Radiotherapy for Lung Tumors Using Online Cone-Beam Computed Tomography

    International Nuclear Information System (INIS)

    Harsolia, Asif; Hugo, Geoffrey D.; Kestin, Larry L.; Grills, Inga S.; Yan Di

    2008-01-01

    Purpose: This study compares multiple planning techniques designed to improve accuracy while allowing reduced planning target volume (PTV) margins though image-guided radiotherapy (IGRT) with four-dimensional (4D) cone-beam computed tomography (CBCT). Methods and Materials: Free-breathing planning and 4D-CBCT scans were obtained in 8 patients with lung tumors. Four plans were generated for each patient: 3D-conformal, 4D-union, 4D-offline adaptive with a single correction (offline ART), and 4D-online adaptive with daily correction (online ART). For the 4D-union plan, the union of gross tumor volumes from all phases of the 4D-CBCT was created with a 5-mm expansion applied for setup uncertainty. For offline and online ART, the gross tumor volume was delineated at the mean position of tumor motion from the 4D-CBCT. The PTV margins were calculated from the random components of tumor motion and setup uncertainty. Results: Adaptive IGRT techniques provided better PTV coverage with less irradiated normal tissues. Compared with 3D plans, mean relative decreases in PTV volumes were 15%, 39%, and 44% using 4D-union, offline ART, and online ART planning techniques, respectively. This resulted in mean lung volume receiving ≥ 20Gy (V20) relative decreases of 21%, 23%, and 31% and mean lung dose relative decreases of 16%, 26%, and 31% for the 4D-union, 4D-offline ART, and 4D-online ART, respectively. Conclusions: Adaptive IGRT using CBCT is feasible for the treatment of patients with lung tumors and significantly decreases PTV volume and dose to normal tissues, allowing for the possibility of dose escalation. All analyzed 4D planning strategies resulted in improvements over 3D plans, with 4D-online ART appearing optimal

  4. Functional studies using NMR

    International Nuclear Information System (INIS)

    McCready, V.R.; Leach, M.O.; Sutton; Ell, P.

    1986-01-01

    The object of this book is to discuss and evaluate an area of Nuclear Magnetic Resonance which to date has been less emphasized than it might be, namely the use of NMR for functional studies. The book commences with a discussion of the areas in which the NMR techniques might be needed due to deficiencies in other techniques. The physics of NMR especially relating to functional measurement are then explained. Technical factors in producing functional images are discussed and the use of paramagnetic substances for carrying out flow studies are detailed. Particular attention is paid to specific studies in the various organs. The book ends with a survey of imaging in each organ and the relation of NMR images to other techniques such as ultrasound, nuclear medicine and X-rays

  5. Functional studies using NMR

    International Nuclear Information System (INIS)

    McCready, V.R.; Leach, M.; Ell, P.J.

    1987-01-01

    This volume is based on a series of lectures delivered at a one-day teaching symposium on functional and metabolic aspects of NMR measurements held at the Middlesex Hospital Medical School on 1st September 1985 as a part of the European Nuclear Medicine Society Congress. Currently the major emphasis in medical NMR in vivo is on its potential to image and display abnormalities in conventional radiological images, providing increased contrast between normal and abnormal tissue, improved definition of vasculature, and possibly an increased potential for differential diagnosis. Although these areas are undeniably of major importance, it is probable that NMR will continue to complement conventional measurement methods. The major potential benefits to be derived from in vivo NMR measurements are likely to arise from its use as an instrument for functional and metabolic studies in both clinical research and in the everyday management of patients. It is to this area that this volume is directed

  6. NMR of unfolded proteins

    Indian Academy of Sciences (India)

    Unknown

    2005-01-03

    Jan 3, 2005 ... covering all the systems, so far discovered.5,7,8,12. With the increasing ... Structural investigations on proteins by NMR are, currently ... rapid analysis of unfolded proteins. ...... and hence help in design of drugs against them.

  7. Theory of NMR probe design

    International Nuclear Information System (INIS)

    Schnall, M.D.

    1988-01-01

    The NMR probe is the intrinsic part of the NMR system which allows transmission of a stimulus to a sample and the reception of a resulting signal from a sample. NMR probes are used in both imaging and spectroscopy. Optimal probe design is important to the production of adequate signal/moise. It is important for anyone using NMR techniques to understand how NMR probes work and how to optimize probe design

  8. Solution NMR study of the yeast cytochrome c peroxidase: cytochrome c interaction

    Energy Technology Data Exchange (ETDEWEB)

    Volkov, Alexander N., E-mail: ovolkov@vub.ac.be; Nuland, Nico A. J. van [Vrije Universiteit Brussel, Jean Jeener NMR Centre, Structural Biology Brussels (Belgium)

    2013-07-15

    Here we present a solution NMR study of the complex between yeast cytochrome c (Cc) and cytochrome c peroxidase (CcP), a paradigm for understanding the biological electron transfer. Performed for the first time, the CcP-observed heteronuclear NMR experiments were used to probe the Cc binding in solution. Combining the Cc- and CcP-detected experiments, the binding interface on both proteins was mapped out, confirming that the X-ray structure of the complex is maintained in solution. Using NMR titrations and chemical shift perturbation analysis, we show that the interaction is independent of the CcP spin-state and is only weakly affected by the Cc redox state. Based on these findings, we argue that the complex of the ferrous Cc and the cyanide-bound CcP is a good mimic of the catalytically-active Cc-CcP compound I species. Finally, no chemical shift perturbations due to the Cc binding at the low-affinity CcP site were observed at low ionic strength. We discuss possible reasons for the absence of the effects and outline future research directions.

  9. APSY-NMR for protein backbone assignment in high-throughput structural biology

    Energy Technology Data Exchange (ETDEWEB)

    Dutta, Samit Kumar; Serrano, Pedro; Proudfoot, Andrew; Geralt, Michael [The Scripps Research Institute, Department of Integrative Structural and Computational Biology (United States); Pedrini, Bill [Paul Scherrer Institute (PSI), SwissFEL Project (Switzerland); Herrmann, Torsten [Université de Lyon, Institut des Sciences Analytiques, Centre de RMN à Très Hauts Champs, UMR 5280 CNRS, ENS Lyon, UCB Lyon 1 (France); Wüthrich, Kurt, E-mail: wuthrich@scripps.edu [The Scripps Research Institute, Department of Integrative Structural and Computational Biology (United States)

    2015-01-15

    A standard set of three APSY-NMR experiments has been used in daily practice to obtain polypeptide backbone NMR assignments in globular proteins with sizes up to about 150 residues, which had been identified as targets for structure determination by the Joint Center for Structural Genomics (JCSG) under the auspices of the Protein Structure Initiative (PSI). In a representative sample of 30 proteins, initial fully automated data analysis with the software UNIO-MATCH-2014 yielded complete or partial assignments for over 90 % of the residues. For most proteins the APSY data acquisition was completed in less than 30 h. The results of the automated procedure provided a basis for efficient interactive validation and extension to near-completion of the assignments by reference to the same 3D heteronuclear-resolved [{sup 1}H,{sup 1}H]-NOESY spectra that were subsequently used for the collection of conformational constraints. High-quality structures were obtained for all 30 proteins, using the J-UNIO protocol, which includes extensive automation of NMR structure determination.

  10. Targeted natural product isolation guided by HPLC-SPE-NMR: constituents of Hubertia species.

    Science.gov (United States)

    Sprogøe, Kennett; Staerk, Dan; Jäger, Anna K; Adsersen, Anne; Hansen, Steen Honoré; Witt, Matthias; Landbo, Anne-Katrine R; Meyer, Anne S; Jaroszewski, Jerzy W

    2007-09-01

    The hyphenated technique, high-performance liquid chromatography-solid-phase extraction-nuclear magnetic resonance spectroscopy (HPLC-SPE-NMR), has been applied for rapid identification of novel natural products in crude extracts of Hubertia ambavilla and Hubertia tomentosa. The technique allowed full or partial identification of all major extract constituents and demonstrated the presence of unusual quinic acid derivatives containing the (1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl residue that exhibit strongly coupled ABXY patterns, the parameters of which were obtained by spin simulations. Using homo- and heteronuclear 2D NMR data acquired in the HPLC-SPE-NMR mode, complete structure determination of three new natural products, i.e., 3,5-di-O-caffeoyl-4-O-[(1-hydroxy-4-oxocyclohexa-2,5-dienyl)acetyl]quinic acid (1), its 2-hydroxy derivative (2), and 3,5-di-O-caffeoyl-4-O-[(4-hydroxyphenyl)acetyl]quinic acid (3), was performed. Finally, targeted isolation of 1 was achieved by SPE fractionation and preparative HPLC, followed by evaluation of its antioxidant and antimicrobial activity. In contrast to chlorogenic acid and 3,5-di-O-caffeoylquinic acid, which act as antioxidants, compound 1 proved at the same conditions to possess prooxidant activity in an assay evaluating the oxidation of human low-density lipoprotein induced by Cu(2+).

  11. Comparison of three approaches to delineate internal gross tumor volume based on four-dimensional CT simulation images of non-small-cell lung cancer

    International Nuclear Information System (INIS)

    Li Fengxiang; Li Jianbin; Zhang Yingjie; Shang Dongping; Liu Tonghai; Tian Shiyu; Xu Min; Ma Changsheng

    2011-01-01

    Objective: To compare positional and volumetric differences of internal gross tumor volume (IGTV) delineated separately by three approaches based on four-dimensional CT (4DCT) for the primary tumor of non-small cell lung cancer (NLCLC). Methods: Twenty-one patients with NLCLC underwent big bore 4DCT simulation scan of the thorax. IGTVs of the primary tumor of NSCLC were delineated using three approaches as followed: (1) the gross tumor volume (GTV) on each of the ten the respiratory phases of the 4DCT image set were delineated and the ten GTV were fused to produce IGTV 10 ; (2) the GTV delineated separately based on 0% and 50% phase were fused to produce IGTV EI+EE ; (3) the visible tumor on the MIP images were delineated to produce IGTV MIP . The position of the target center, the volume of target, the degree of inclusion (DI) and the matching index (MI) were compared reciprocally between IGTV 10 , IGTV EI+EE and IGTV MIP . Results: Average differences between the position of the center of IGTVs on direction of x, y and z axes were less than 1 mm, with no statistically significant difference. The volume of IGTV 10 was larger than that of IGTV EI+EE , the difference was statistically significant (t=2.37, P=0.028); the volume of IGTV 10 was larger than that of IGTV MIP , but the difference was not statistically significant (t=1.95, P=0.065). The ratio of IGTV EI+EE with IGTV 10 , IGTV MIP with IGTV 10 were 0.85±0.08 and 0.92±0.11, respectively. DI of IGTV EI+EE in IGTV 10 , IGTV MIP in IGTV 10 were 84.78% ± 8. 95% and 88.47% ±9.04%. MI between IGTV 10 and IGTV EI+EE , IGTV 10 and IGTV MIP were 0.85 ±0.09, 0.86±0.09, respectively. Conclusions: The center displacement of the IGTVs delineated separately by the three different techniques based on 4DCT images are not obvious; IGTV EI+EE and IGTV MIP can not replace IGTV 10 , however, IGTV MIP is more close to IGTV 10 comparing to IGTV EI+EE . The ratio of GTV EI+EE with IGTV 10 is correlated to the tumor motion

  12. SU-F-207-13: Comparison of Four Dimensional Computed Tomography (4D CT) Versus Breath Hold Images to Determine Pulmonary Nodule Elasticity

    Energy Technology Data Exchange (ETDEWEB)

    Negahdar, M; Loo, B; Maxim, P [Stanford University School of Medicine, Stanford, CA (United States)

    2015-06-15

    Purpose: Elasticity may distinguish malignant from benign pulmonary nodules. To compare determining of malignant pulmonary nodule (MPN) elasticity from four dimensional computed tomography (4D CT) images versus inhale/exhale breath-hold CT images. Methods: We analyzed phase 00 and 50 of 4D CT and deep inhale and natural exhale of breath-hold CT images of 30 MPN treated with stereotactic ablative radiotherapy (SABR). The radius of the smallest MPN was 0.3 cm while the biggest one was 2.1 cm. An intensity based deformable image registration (DIR) workflow was applied to the 4D CT and breath-hold images to determine the volumes of the MPNs and a 1 cm ring of surrounding lung tissue (ring) in each state. Next, an elasticity parameter was derived by calculating the ratio of the volume changes of MPN (exhale:inhale or phase50:phase00) to that of a 1 cm ring of lung tissue surrounding the MPN. The proposed formulation of elasticity enables us to compare volume changes of two different MPN in two different locations of lung. Results: The calculated volume ratio of MPNs from 4D CT (phase50:phase00) and breath-hold images (exhale:inhale) was 1.00±0.23 and 0.95±0.11, respectively. It shows the stiffness of MPN and comparably bigger volume changes of MPN in breath-hold images because of the deeper degree of inhalation. The calculated elasticity of MPNs from 4D CT and breath-hold images was 1.12±0.22 and 1.23±0.26, respectively. For five patients who have had two MPN in their lung, calculated elasticity of tumor A and tumor B follows same trend in both 4D CT and breath-hold images. Conclusion: We showed that 4D CT and breath-hold images are comparable in the ability to calculate the elasticity of MPN. This study has been supported by Department of Defense LCRP 2011 #W81XWH-12-1-0286.

  13. Prenatal diagnosis of congenital heart disease using four-dimensional spatio-temporal image correlation (STIC) telemedicine via an Internet link: a pilot study.

    Science.gov (United States)

    Viñals, F; Mandujano, L; Vargas, G; Giuliano, A

    2005-01-01

    To assess whether the spatio-temporal image correlation (STIC) acquisition technique can be taught to a general obstetrician by e-mail; whether STIC volume datasets can be transmitted over the Internet; and whether STIC volume datasets analyzed offline at a remote setting can be used to confirm or exclude major cardiac defects (TELE-STIC). This was a prospective study involving 50 pregnant women with gestational ages ranging between 20 and 36 weeks. These patients were selected by two general obstetricians (operators) working in geographically remote areas of Chile. Although both obstetricians were users of equipment capable of four-dimensional (4D) ultrasound with STIC, they lacked skill in the performance of fetal cardiac examination. A dedicated web disk was created to upload the acquired volume datasets using an Internet broadband connection. Offline analysis was performed by a single investigator experienced in fetal echocardiography (the administrator). A telemedicine link via the Internet was possible in all cases. Seventy-seven volume datasets were sent to the web server. A complete cardiac examination according to set criteria was achieved by the administrator in 86% of the cases scanned by one operator and 95% of the cases scanned by the other operator. Three patients had cardiac defects confirmed postnatally, two fetuses had extracardiac anomalies and one fetus had a suspected cardiac defect unconfirmed by second-opinion TELE-STIC. There were two isolated major congenital heart defects. Both patients were given advice by e-mail and teleconference using a web camera about the likely outcome and benefits of scheduling in utero transport to a tertiary care center. STIC volumes can be obtained by operators inexperienced in fetal echocardiography, transmitted via the Internet, and their analysis enables recognition of most of the structures and views necessary to assess fetal cardiac anatomy. The preliminary use of TELE-STIC allowed us to demonstrate that

  14. Development of an ultrasmall C-band linear accelerator guide for a four-dimensional image-guided radiotherapy system with a gimbaled x-ray head.

    Science.gov (United States)

    Kamino, Yuichiro; Miura, Sadao; Kokubo, Masaki; Yamashita, Ichiro; Hirai, Etsuro; Hiraoka, Masahiro; Ishikawa, Junzo

    2007-05-01

    We are developing a four-dimensional image-guided radiotherapy system with a gimbaled x-ray head. It is capable of pursuing irradiation and delivering irradiation precisely with the help of an agile moving x-ray head on the gimbals. Requirements for the accelerator guide were established, system design was developed, and detailed design was conducted. An accelerator guide was manufactured and basic beam performance and leakage radiation from the accelerator guide were evaluated at a low pulse repetition rate. The accelerator guide including the electron gun is 38 cm long and weighs about 10 kg. The length of the accelerating structure is 24.4 cm. The accelerating structure is a standing wave type and is composed of the axial-coupled injector section and the side-coupled acceleration cavity section. The injector section is composed of one prebuncher cavity, one buncher cavity, one side-coupled half cavity, and two axial coupling cavities. The acceleration cavity section is composed of eight side-coupled nose reentrant cavities and eight coupling cavities. The electron gun is a diode-type gun with a cerium hexaboride (CeB6) direct heating cathode. The accelerator guide can be operated without any magnetic focusing device. Output beam current was 75 mA with a transmission efficiency of 58%, and the average energy was 5.24 MeV. Beam energy was distributed from 4.95 to 5.6 MeV. The beam profile, measured 88 mm from the beam output hole on the axis of the accelerator guide, was 0.7 mm X 0.9 mm full width at half maximum (FWHM) width. The beam loading line was 5.925 (MeV)-Ib (mA) X 0.00808 (MeV/mA), where Ib is output beam current. The maximum radiation leakage of the accelerator guide at 100 cm from the axis of the accelerator guide was calculated as 0.33 cGy/min at the rated x-ray output of 500 cGy/min from the measured value. This leakage requires no radiation shielding for the accelerator guide itself per IEC 60601-2-1.

  15. SU-E-J-110: Dosimetric Analysis of Respiratory Motion Based On Four-Dimensional Dose Accumulation in Liver Stereotactic Body Radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Kang, S; Kim, D; Kim, T; Kim, K; Cho, M; Shin, D; Suh, T [The Catholic University of Korea College of Medicine, Seoul (Korea, Republic of); Kim, S [Virginia Commonwealth University, Richmond, VA (United States); Park, S [Uijeongbu St.Mary’s Hospital, GyeongGi-Do (Korea, Republic of)

    2015-06-15

    Purpose: Respiratory motion in thoracic and abdominal region could lead to significant underdosing of target and increased dose to healthy tissues. The aim of this study is to evaluate the dosimetric effect of respiratory motion in conventional 3D dose by comparing 4D deformable dose in liver stereotactic body radiotherapy (SBRT). Methods: Five patients who had previously treated liver SBRT were included in this study. Four-dimensional computed tomography (4DCT) images with 10 phases for all patients were acquired on multi-slice CT scanner (Siemens, Somatom definition). Conventional 3D planning was performed using the average intensity projection (AIP) images. 4D dose accumulation was calculated by summation of dose distribution for all phase images of 4DCT using deformable image registration (DIR) . The target volume and normal organs dose were evaluated with the 4D dose and compared with those from 3D dose. And also, Index of achievement (IOA) which assesses the consistency between planned dose and prescription dose was used to compare target dose distribution between 3D and 4D dose. Results: Although the 3D dose calculation considered the moving target coverage, significant differences of various dosimetric parameters between 4D and 3D dose were observed in normal organs and PTV. The conventional 3D dose overestimated dose to PTV, however, there was no significant difference for GTV. The average difference of IOA which become ‘1’ in an ideal case was 3.2% in PTV. The average difference of liver and duodenum was 5% and 16% respectively. Conclusion: 4D dose accumulation which can provide dosimetric effect of respiratory motion has a possibility to predict the more accurate delivered dose to target and normal organs and improve treatment accuracy. This work was supported by the Radiation Technology R&D program (No. 2013M2A2A7043498) and the Mid-career Researcher Program (2014R1A2A1A10050270) through the National Research Foundation of Korea funded by the

  16. TU-F-17A-09: Four-Dimensional Cone Beam CT Ventilation Imaging Can Detect Interfraction Lung Function Variations for Locally Advanced Lung Cancer Patients

    Energy Technology Data Exchange (ETDEWEB)

    Kipritidis, J; Keall, P [Radiation Physics Laboratory, University of Sydney, Sydney NSW 2006 Australia (Australia); Hugo, G; Weiss, E; Williamson, J [Department of Radiation Oncology, Virginia Commonwealth University, Richmond VA (United States)

    2014-06-15

    Purpose: Four-dimensional cone beam CT ventilation imaging (4D-CBCT VI) is a novel functional lung imaging modality requiring validation. We hypothesize that 4D-CBCT VI satisfies a necessary condition for validity: that intrafraction variations (e.g. due to poor 4D-CBCT image quality) are substantially different to interfraction variations (e.g. due to changes in underlying function). We perform the first comparison of intrafraction (pre/post fraction) and interfraction (week-to-week) 4D-CBCT VIs for locally advanced non small cell lung cancer (LA NSCLC) patients undergoing radiation therapy. Methods: A total of 215 4D-CBCT scans were acquired for 19 LA NSCLC patients over 4-6 weeks of radiation therapy, including 75 pairs of pre-/post-fraction scans on the same day. 4D-CBCT VIs were obtained by applying state-of-the-art, B-spline deformable image registration to obtain the Jacobian determinant of deformation between the end-exhale and end-inhale phases. All VIs were deformably registered to the corresponding first day scan, normalized between the 10th and 90th percentile values and cropped to the ipsilateral lung only. Intrafraction variations were assessed by computing the mean and standard deviation of voxel-wise differences between all same-day pairs of pre-/post-fraction VIs. Interfraction differences were computed between first-day VIs and treatment weeks 2, 4 and 6 for all 19 patients. We tested the hypothesis by comparing cumulative distribution functions (CDFs) of intrafraction and interfraction ventilation differences using two-sided Kolmogorov-Smirnov goodness-of-fit tests. Results: The (mean ± std. dev.) of intrafraction differences was (−0.007 ± 0.079). Interfraction differences for weeks 2, 4 and 6 were (−0.035 ± 0.103), (−0.006 ± 0.094) and (−0.019 ± 0.127) respectively. For week 2, the changes in CDFs for intrafraction and interfraction differences approached statistical significance (p=0.099). Conclusion: We have shown that 4D-CBCT VI

  17. O the Development and Use of Four-Dimensional Data Assimilation in Limited-Area Mesoscale Models Used for Meteorological Analysis.

    Science.gov (United States)

    Stauffer, David R.

    1990-01-01

    The application of dynamic relationships to the analysis problem for the atmosphere is extended to use a full-physics limited-area mesoscale model as the dynamic constraint. A four-dimensional data assimilation (FDDA) scheme based on Newtonian relaxation or "nudging" is developed and evaluated in the Penn State/National Center for Atmospheric Research (PSU/NCAR) mesoscale model, which is used here as a dynamic-analysis tool. The thesis is to determine what assimilation strategies and what meterological fields (mass, wind or both) have the greatest positive impact on the 72-h numerical simulations (dynamic analyses) of two mid-latitude, real-data cases. The basic FDDA methodology is tested in a 10-layer version of the model with a bulk-aerodynamic (single-layer) representation of the planetary boundary layer (PBL), and refined in a 15-layer version of the model by considering the effects of data assimilation within a multi-layer PBL scheme. As designed, the model solution can be relaxed toward either gridded analyses ("analysis nudging"), or toward the actual observations ("obs nudging"). The data used for assimilation include standard 12-hourly rawinsonde data, and also 3-hourly mesoalpha-scale surface data which are applied within the model's multi-layer PBL. Continuous assimilation of standard-resolution rawinsonde data into the 10-layer model successfully reduced large-scale amplitude and phase errors while the model realistically simulated mesoscale structures poorly defined or absent in the rawinsonde analyses and in the model simulations without FDDA. Nudging the model fields directly toward the rawinsonde observations generally produced results comparable to nudging toward gridded analyses. This obs -nudging technique is especially attractive for the assimilation of high-frequency, asynoptic data. Assimilation of 3-hourly surface wind and moisture data into the 15-layer FDDA system was most effective for improving the simulated precipitation fields because a

  18. New Visualization Techniques to Analyze Ultra-High Resolution Four-dimensional Surface Deformation Imagery Collected With Ground-based Tripod LiDAR

    Science.gov (United States)

    Kreylos, O.; Bawden, G. W.; Kellogg, L. H.

    2005-12-01

    We are developing a visualization application to display and interact with very large (tens of millions of points) four-dimensional point position datasets in an immersive environment such that point groups from repeated Tripod LiDAR (Light Detection And Ranging) surveys can be selected, measured, and analyzed for land surface change using 3D~interactions. Ground-based tripod or terrestrial LiDAR (T-LiDAR) can remotely collect ultra-high resolution (centimeter to subcentimeter) and accurate (± 4 mm) digital imagery of the scanned target, and at scanning rates of 2,000 (x, y, z, i) (3D~position~+ intensity) points per second over 7~million points can be collected for a given target in an hour. We developed a multiresolution point set data representation based on octrees to display large T-LiDAR point cloud datasets at the frame rates required for immersive display (between 60 Hz and 120 Hz). Data inside an observer's region of interest is shown in full detail, whereas data outside the field of view or far away from the observer is shown at reduced resolution to provide context. Using 3D input devices at the University of California Davis KeckCAVES, users can navigate large point sets, accurately select related point groups in two or more point sets by sweeping regions of space, and guide the software in deriving positional information from point groups to compute their displacements between surveys. We used this new software application in the KeckCAVES to analyze 4D T-LiDAR imagery from the June~1, 2005 Blue Bird Canyon landslide in Laguna Beach, southern California. Over 50~million (x, y, z, i) data points were collected between 10 and 21~days after the landslide to evaluate T-LiDAR as a natural hazards response tool. The visualization of the T-LiDAR scans within the immediate landslide showed minor readjustments in the weeks following the primarily landslide with no observable continued motion on the primary landslide. Recovery and demolition efforts across the

  19. Real-time respiration monitoring using the radiotherapy treatment beam and four-dimensional computed tomography (4DCT)-a conceptual study

    International Nuclear Information System (INIS)

    Lu Weiguo; Ruchala, Kenneth J; Chen, Ming-Li; Chen, Quan; Olivera, Gustavo H

    2006-01-01

    Real-time knowledge of intra-fraction motion, such as respiration, is essential for four-dimensional (4D) radiotherapy. Surrogate-based and internal-fiducial-based methods may suffer from one or many drawbacks such as false correlation, being invasive, delivering extra patient radiation, and requiring complicated hardware and software development and implementation. In this paper we develop a simple non-surrogate, non-invasive method to monitor respiratory motion during radiotherapy treatments in real time. This method directly utilizes the treatment beam and thus imposes no additional radiation to the patient. The method requires a pre-treatment 4DCT and a real-time detector system. The method combines off-line processes with on-line processes. The off-line processes include 4DCT imaging and pre-calculating detector signals at each phase of the 4DCT based on the planned fluence map and the detector response function. The on-line processes include measuring detector signal from the treatment beam, and correlating the measured detector signal with the pre-calculated signals. The respiration phase is determined as the position of peak correlation. We tested our method with extensive simulations based on a TomoTherapy machine and a 4DCT of a lung cancer patient. Three types of simulations were implemented to mimic the clinical situations. Each type of simulation used three different TomoTherapy delivery sinograms, each with 800 to 1000 projections, as input fluences. Three arbitrary breathing patterns were simulated and two dose levels, 2 Gy/fraction and 2 cGy/fraction, were used for simulations to study the robustness of this method against detector quantum noise. The algorithm was used to determine the breathing phases and this result was compared with the simulated breathing patterns. For the 2 Gy/fraction simulations, the respiration phases were accurately determined within one phase error in real time for most projections of the treatment, except for a few

  20. Dante-Z sequence as selective impulsion in high field mono and multidimensional NMR. Application to the study of proteins, peptides and their interactions

    International Nuclear Information System (INIS)

    Roumestand, C.; Toma, F.

    1992-01-01

    DANTE-Z is a simple and efficient way for NMR spectral selection. We present here different applications of DANTE-Z in high-resolution NMR of peptides and proteins. We have been using proton selective excitation by DANTE-Z to perform 1D-correlated (homo- or heteronuclear) experiments corresponding to one line of either 2D or 3D experiments. Following the same scheme, we could also edit planes of 3D experiments by concatenating 1D-correlated experiments with conventional 2D experiments. In the heteronuclear case (i.e. 1 H, 31 P), we could also edit planes of a 4D experiment by the simultaneous selection of 1 H and the X nucleus. Owing to the favourable excitation profile of DANTE-Z, we used it successfully for topological excitations (spectral width from 150 Hz up to 1500 Hz) in 'semi-soft'-2D experiments and 'soft'-2D experiment. These applications are illustrated by the results obtained at 600 MHz on a protein and a phosphonamide peptide

  1. REDOR NMR of stable-isotope-labeled protein binding sites

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, J. [Washington Univ., St. Louis, MO (United States)

    1994-12-01

    Rotational-echo, double resonance (REDOR) NMR, a new analytical spectroscopic technique for solids spinning at the magic angle, has been developed over the last 5 years. REDOR provides a direct measure of heteronuclear dipolar coupling between isolated pairs of labeled nuclei. In a solid with a {sup 13}C-{sup 15}N labeled pair, for example, the {sup 13}C rotational echoes that form each rotor period following a{sup 1}H-{sup 13}C cross-polarization transfer can be prevented from reaching full intensity by insertion of a {sup 15}N {pi} pulse each half rotor period. The REDOR difference (the difference between a {sup 13}C NMR spectrum obtained under these conditions and one obtained with no {sup 15}N {pi} pulses) has a strong dependence on the {sup 13}C-{sup 15}N dipolar coupling, and hence, the {sup 13}C-{sup 15}N internuclear distance. REDOR is described as double-resonance even though three radio frequencies (typically {sup 1}H, {sup 13}C, and {sup 15}N) are used because the protons are removed from the important evolution part of the experiment by resonant decoupling. The dephasing of magnetization in REDOR arises from a local dipolar {sup 13}C-{sup 15}N field gradient and involves no polarization transfer. REDOR has no dependence on {sup 13}C or {sup 15}N chemical-shift tensors and does not require resolution of a {sup 13}C-{sup 15}N coupling in the chemical-shift dimension.

  2. Interpretation of NMR relaxation properties of Pin1, a two-domain protein, based on Brownian dynamic simulations

    International Nuclear Information System (INIS)

    Bernado, Pau; Fernandes, Miguel X.; Jacobs, Doris M.; Fiebig, Klaus; Garcia de la Torre, Jose; Pons, Miquel

    2004-01-01

    Many important proteins contain multiple domains connected by flexible linkers. Inter-domain motion is suggested to play a key role in many processes involving molecular recognition. Heteronuclear NMR relaxation is sensitive to motions in the relevant time scales and could provide valuable information on the dynamics of multi-domain proteins. However, the standard analysis based on the separation of global tumbling and fast local motions is no longer valid for multi-domain proteins undergoing internal motions involving complete domains and that take place on the same time scale than the overall motion.The complexity of the motions experienced even for the simplest two-domain proteins are difficult to capture with simple extensions of the classical Lipari-Szabo approach. Hydrodynamic effects are expected to dominate the motion of the individual globular domains, as well as that of the complete protein. Using Pin1 as a test case, we have simulated its motion at the microsecond time scale, at a reasonable computational expense, using Brownian Dynamic simulations on simplified models. The resulting trajectories provide insight on the interplay between global and inter-domain motion and can be analyzed using the recently published method of isotropic Reorientational Mode Dynamics which offer a way of calculating their contribution to heteronuclear relaxation rates. The analysis of trajectories computed with Pin1 models of different flexibility provides a general framework to understand the dynamics of multi-domain proteins and explains some of the observed features in the relaxation rate profile of free Pin1

  3. Interpretation of NMR relaxation properties of Pin1, a two-domain protein, based on Brownian dynamic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bernado, Pau [Institut de Biologie Structurale, Jean Pierre Ebel (France); Fernandes, Miguel X. [Universidad de Murcia, Departamento de Quimica Fisica, Facultad de Quimica (Spain); Jacobs, Doris M. [Johann Wolfgang Goethe-Universitaet Frankfurt, Institut fuer Organische Chemie und Chemische Biologie (Germany); Fiebig, Klaus [Affinium Pharmaceuticals (Canada); Garcia de la Torre, Jose [Universidad de Murcia, Departamento de Quimica Fisica, Facultad de Quimica (Spain); Pons, Miquel [Laboratori de RMN de Biomolecules, Parc Cientific de Barcelona (Spain)], E-mail: mpons@ub.edu

    2004-05-15

    Many important proteins contain multiple domains connected by flexible linkers. Inter-domain motion is suggested to play a key role in many processes involving molecular recognition. Heteronuclear NMR relaxation is sensitive to motions in the relevant time scales and could provide valuable information on the dynamics of multi-domain proteins. However, the standard analysis based on the separation of global tumbling and fast local motions is no longer valid for multi-domain proteins undergoing internal motions involving complete domains and that take place on the same time scale than the overall motion.The complexity of the motions experienced even for the simplest two-domain proteins are difficult to capture with simple extensions of the classical Lipari-Szabo approach. Hydrodynamic effects are expected to dominate the motion of the individual globular domains, as well as that of the complete protein. Using Pin1 as a test case, we have simulated its motion at the microsecond time scale, at a reasonable computational expense, using Brownian Dynamic simulations on simplified models. The resulting trajectories provide insight on the interplay between global and inter-domain motion and can be analyzed using the recently published method of isotropic Reorientational Mode Dynamics which offer a way of calculating their contribution to heteronuclear relaxation rates. The analysis of trajectories computed with Pin1 models of different flexibility provides a general framework to understand the dynamics of multi-domain proteins and explains some of the observed features in the relaxation rate profile of free Pin1.

  4. A new carbamidemethyl-linked lanthanoid chelating tag for PCS NMR spectroscopy of proteins in living HeLa cells.

    Science.gov (United States)

    Hikone, Yuya; Hirai, Go; Mishima, Masaki; Inomata, Kohsuke; Ikeya, Teppei; Arai, Souichiro; Shirakawa, Masahiro; Sodeoka, Mikiko; Ito, Yutaka

    2016-10-01

    Structural analyses of proteins under macromolecular crowding inside human cultured cells by in-cell NMR spectroscopy are crucial not only for explicit understanding of their cellular functions but also for applications in medical and pharmaceutical sciences. In-cell NMR experiments using human cultured cells however suffer from low sensitivity, thus pseudocontact shifts from protein-tagged paramagnetic lanthanoid ions, analysed using sensitive heteronuclear two-dimensional correlation NMR spectra, offer huge potential advantage in obtaining structural information over conventional NOE-based approaches. We synthesised a new lanthanoid-chelating tag (M8-CAM-I), in which the eight-fold, stereospecifically methylated DOTA (M8) scaffold was retained, while a stable carbamidemethyl (CAM) group was introduced as the functional group connecting to proteins. M8-CAM-I successfully fulfilled the requirements for in-cell NMR: high-affinity to lanthanoid, low cytotoxicity and the stability under reducing condition inside cells. Large PCSs for backbone N-H resonances observed for M8-CAM-tagged human ubiquitin mutant proteins, which were introduced into HeLa cells by electroporation, demonstrated that this approach readily provides the useful information enabling the determination of protein structures, relative orientations of domains and protein complexes within human cultured cells.

  5. A new carbamidemethyl-linked lanthanoid chelating tag for PCS NMR spectroscopy of proteins in living HeLa cells

    Energy Technology Data Exchange (ETDEWEB)

    Hikone, Yuya [Tokyo Metropolitan University, Department of Chemistry, Graduate School of Science and Engineering (Japan); Hirai, Go [RIKEN, Synthetic Organic Chemistry Laboratory (Japan); Mishima, Masaki [Tokyo Metropolitan University, Department of Chemistry, Graduate School of Science and Engineering (Japan); Inomata, Kohsuke [RIKEN, Quantitative Biology Center (Japan); Ikeya, Teppei; Arai, Souichiro [Tokyo Metropolitan University, Department of Chemistry, Graduate School of Science and Engineering (Japan); Shirakawa, Masahiro [Japan Agency for Medical Research and Development, AMED-CREST (Japan); Sodeoka, Mikiko [RIKEN, Synthetic Organic Chemistry Laboratory (Japan); Ito, Yutaka, E-mail: ito-yutaka@tmu.ac.jp [Tokyo Metropolitan University, Department of Chemistry, Graduate School of Science and Engineering (Japan)

    2016-10-15

    Structural analyses of proteins under macromolecular crowding inside human cultured cells by in-cell NMR spectroscopy are crucial not only for explicit understanding of their cellular functions but also for applications in medical and pharmaceutical sciences. In-cell NMR experiments using human cultured cells however suffer from low sensitivity, thus pseudocontact shifts from protein-tagged paramagnetic lanthanoid ions, analysed using sensitive heteronuclear two-dimensional correlation NMR spectra, offer huge potential advantage in obtaining structural information over conventional NOE-based approaches. We synthesised a new lanthanoid-chelating tag (M8-CAM-I), in which the eight-fold, stereospecifically methylated DOTA (M8) scaffold was retained, while a stable carbamidemethyl (CAM) group was introduced as the functional group connecting to proteins. M8-CAM-I successfully fulfilled the requirements for in-cell NMR: high-affinity to lanthanoid, low cytotoxicity and the stability under reducing condition inside cells. Large PCSs for backbone N–H resonances observed for M8-CAM-tagged human ubiquitin mutant proteins, which were introduced into HeLa cells by electroporation, demonstrated that this approach readily provides the useful information enabling the determination of protein structures, relative orientations of domains and protein complexes within human cultured cells.

  6. A new carbamidemethyl-linked lanthanoid chelating tag for PCS NMR spectroscopy of proteins in living HeLa cells

    International Nuclear Information System (INIS)

    Hikone, Yuya; Hirai, Go; Mishima, Masaki; Inomata, Kohsuke; Ikeya, Teppei; Arai, Souichiro; Shirakawa, Masahiro; Sodeoka, Mikiko; Ito, Yutaka

    2016-01-01

    Structural analyses of proteins under macromolecular crowding inside human cultured cells by in-cell NMR spectroscopy are crucial not only for explicit understanding of their cellular functions but also for applications in medical and pharmaceutical sciences. In-cell NMR experiments using human cultured cells however suffer from low sensitivity, thus pseudocontact shifts from protein-tagged paramagnetic lanthanoid ions, analysed using sensitive heteronuclear two-dimensional correlation NMR spectra, offer huge potential advantage in obtaining structural information over conventional NOE-based approaches. We synthesised a new lanthanoid-chelating tag (M8-CAM-I), in which the eight-fold, stereospecifically methylated DOTA (M8) scaffold was retained, while a stable carbamidemethyl (CAM) group was introduced as the functional group connecting to proteins. M8-CAM-I successfully fulfilled the requirements for in-cell NMR: high-affinity to lanthanoid, low cytotoxicity and the stability under reducing condition inside cells. Large PCSs for backbone N–H resonances observed for M8-CAM-tagged human ubiquitin mutant proteins, which were introduced into HeLa cells by electroporation, demonstrated that this approach readily provides the useful information enabling the determination of protein structures, relative orientations of domains and protein complexes within human cultured cells.

  7. Microprocessorized NMR measurement

    International Nuclear Information System (INIS)

    Rijllart, A.

    1984-01-01

    An MC68000 CAMAC microprocessor system for fast and accurate NMR signal measurement will be presented. A stand-alone CAMAC microprocessor system (MC68000 STAC) with a special purpose interface sweeps a digital frequency synthesizer and digitizes the NMR signal with a 16-bit ADC of 17 μs conversion time. It averages the NMR signal data over many sweeps and then transfers it through CAMAC to a computer for calculation of the signal parameters. The computer has full software control over the timing and sweep settings of this signal averager, and thus allows optimization of noise suppression. Several of these processor systems can be installed in the same crate for parallel processing, and the flexibility of the STAC also allows easy adaptation to other applications such as transient recording or phase-sensitive detection. (orig.)

  8. A correlation study on the displacement of the whole breast target after breast-conserving surgery based on four-dimensional computed tomography

    International Nuclear Information System (INIS)

    Wang Wei; Li Jianbin; Wang Suzhen; Zhang Yingjie; Li Fengxiang; Xu Min; Shang Dongping

    2011-01-01

    Objective: To investigate the correlations of the whole breast displacement in different respiratory cycle during free breathing (FB) following breast-conserving surgery to the displacement of selected skin marker, nipple, and selected surgical clip based on four-dimensional computed tomography (4D-CT). Methods: Thirteen breast cancer patients who had undergone breast-conserving surgery received whole breast intensity-modulated radiotherapy (IMRT). Respiration-synchronized 4D-CT image data were gathered during FB and were exported to the Varian Eclipse treatment planning system, and the whole breast target, nipple, superior clip,and metal marker on the skin at the anterior body midline were delineated on the CT images of ten phases of the respiratory cycle by the same radiotherapist based on the same delineating criteria. The displacement distances of the delineated target in the mediolateral (x), anteroposterior (y), and superoinferior (z) axles were achieved,and the correlations of the whole breast target displacement to the displacement of the clip, nipple, and skin marker were analyzed. The ipsilateral lung was delineated on the CT images of every phase of the respiratory cycle, and the changes in ipsilateral lung volume were analyzed during the respiratory cycle relative to the displacement of the breast. Results: The maximal displacement distances of the whole breast target in the x, y, and z axles during FB were 0.71, 0.76 and 1.29 mm, respectively (F=5.755, P<0.05). There was no relationship between the three-dimensional (3D) displacement of the whole breast and the volume of the whole breast (r=-0.264, P<0.05), and there was no relationship between the displacement of the whole breast and the volume change of the ipsilateral lung (r=0.346, P<0.05). There was no significant difference among the mean target displacement distances in 3 axles,and among 2 selected successive end-inspiration (EI) phases and 3 selected successive end-expiration (EE) phases. There

  9. The effect of irregular breathing patterns on internal target volumes in four-dimensional CT and cone-beam CT images in the context of stereotactic lung radiotherapy

    International Nuclear Information System (INIS)

    Clements, N.; Kron, T.; Roxby, P.; Franich, R.; Dunn, L.; Aarons, Y.; Chesson, B.; Siva, S.; Duplan, D.; Ball, D.

    2013-01-01

    Purpose: Stereotactic lung radiotherapy is complicated by tumor motion from patient respiration. Four-dimensional CT (4DCT) imaging is a motion compensation method used in treatment planning to generate a maximum intensity projection (MIP) internal target volume (ITV). Image guided radiotherapy during treatment may involve acquiring a volumetric cone-beam CT (CBCT) image and visually aligning the tumor to the planning 4DCT MIP ITV contour. Moving targets imaged with CBCT can appear blurred and currently there are no studies reporting on the effect that irregular breathing patterns have on CBCT volumes and their alignment to 4DCT MIP ITV contours. The objective of this work was therefore to image a phantom moving with irregular breathing patterns to determine whether any configurations resulted in errors in volume contouring or alignment. Methods: A Perspex thorax phantom was used to simulate a patient. Three wooden “lung” inserts with embedded Perspex “lesions” were moved up to 4 cm with computer-generated motion patterns, and up to 1 cm with patient-specific breathing patterns. The phantom was imaged on 4DCT and CBCT with the same acquisition settings used for stereotactic lung patients in the clinic and the volumes on all phantom images were contoured. This project assessed the volumes for qualitative and quantitative changes including volume, length of the volume, and errors in alignment between CBCT volumes and 4DCT MIP ITV contours. Results: When motion was introduced 4DCT and CBCT volumes were reduced by up to 20% and 30% and shortened by up to 7 and 11 mm, respectively, indicating that volume was being under-represented at the extremes of motion. Banding artifacts were present in 4DCT MIP images, while CBCT volumes were largely reduced in contrast. When variable amplitudes from patient traces were used and CBCT ITVs were compared to 4DCT MIP ITVs there was a distinct trend in reduced ITV with increasing amplitude that was not seen when compared to

  10. The effect of irregular breathing patterns on internal target volumes in four-dimensional CT and cone-beam CT images in the context of stereotactic lung radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Clements, N. [Department of Physical Sciences, Peter MacCallum Cancer Centre, East Melbourne 3002, Australia and Department of Applied Sciences, RMIT University, Melbourne 3001 (Australia); Kron, T.; Roxby, P. [Department of Physical Sciences, Peter MacCallum Cancer Centre, East Melbourne 3002 (Australia); Franich, R.; Dunn, L. [Department of Applied Sciences, RMIT University, Melbourne 3001 (Australia); Aarons, Y.; Chesson, B. [Department of Radiation Therapy, Peter MacCallum Cancer Centre, East Melbourne 3002 (Australia); Siva, S.; Duplan, D.; Ball, D. [Department of Radiation Oncology, Peter MacCallum Cancer Centre, East Melbourne 3002 (Australia)

    2013-02-15

    Purpose: Stereotactic lung radiotherapy is complicated by tumor motion from patient respiration. Four-dimensional CT (4DCT) imaging is a motion compensation method used in treatment planning to generate a maximum intensity projection (MIP) internal target volume (ITV). Image guided radiotherapy during treatment may involve acquiring a volumetric cone-beam CT (CBCT) image and visually aligning the tumor to the planning 4DCT MIP ITV contour. Moving targets imaged with CBCT can appear blurred and currently there are no studies reporting on the effect that irregular breathing patterns have on CBCT volumes and their alignment to 4DCT MIP ITV contours. The objective of this work was therefore to image a phantom moving with irregular breathing patterns to determine whether any configurations resulted in errors in volume contouring or alignment. Methods: A Perspex thorax phantom was used to simulate a patient. Three wooden 'lung' inserts with embedded Perspex 'lesions' were moved up to 4 cm with computer-generated motion patterns, and up to 1 cm with patient-specific breathing patterns. The phantom was imaged on 4DCT and CBCT with the same acquisition settings used for stereotactic lung patients in the clinic and the volumes on all phantom images were contoured. This project assessed the volumes for qualitative and quantitative changes including volume, length of the volume, and errors in alignment between CBCT volumes and 4DCT MIP ITV contours. Results: When motion was introduced 4DCT and CBCT volumes were reduced by up to 20% and 30% and shortened by up to 7 and 11 mm, respectively, indicating that volume was being under-represented at the extremes of motion. Banding artifacts were present in 4DCT MIP images, while CBCT volumes were largely reduced in contrast. When variable amplitudes from patient traces were used and CBCT ITVs were compared to 4DCT MIP ITVs there was a distinct trend in reduced ITV with increasing amplitude that was not seen when

  11. SU-F-303-13: Initial Evaluation of Four Dimensional Diffusion- Weighted MRI (4D-DWI) and Its Effect On Apparent Diffusion Coefficient (ADC) Measurement

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Y [Duke University Medical Physics Program (United States); Yin, F; Czito, B; Bashir, M; Palta, M; Cai, J [Duke University Medical Center, Durham, NC (United States); Zhong, X; Dale, B [Siemens Healthcare, Durham, NC (United States)

    2015-06-15

    Purpose: Diffusion-weighted imaging(DWI) has been shown to have superior tumor-to-tissue contrast for cancer detection.This study aims at developing and evaluating a four dimensional DWI(4D-DWI) technique using retrospective sorting method for imaging respiratory motion for radiotherapy planning,and evaluate its effect on Apparent Diffusion Coefficient(ADC) measurement. Materials/Methods: Image acquisition was performed by repeatedly imaging a volume of interest using a multi-slice single-shot 2D-DWI sequence in the axial planes and cine MRI(served as reference) using FIESTA sequence.Each 2D-DWI image were acquired in xyz-diffusion-directions with a high b-value(b=500s/mm2).The respiratory motion was simultaneously recorded using bellows.Retrospective sorting was applied in each direction to reconstruct 4D-DWI.The technique was evaluated using a computer simulated 4D-digital human phantom(XCAT),a motion phantom and a healthy volunteer under an IRB-approved study.Motion trajectories of regions-of-interests(ROI) were extracted from 4D-DWI and compared with reference.The mean motion trajectory amplitude differences(D) between the two was calculated.To quantitatively analyze the motion artifacts,XCAT were controlled to simulate regular motion and the motions of 10 liver cancer patients.4D-DWI,free-breathing DWI(FB- DWI) were reconstructed.Tumor volume difference(VD) of each phase of 4D-DWI and FB-DWI from the input static tumor were calculated.Furthermore, ADC was measured for each phase of 4D-DWI and FB-DWI data,and mean tumor ADC values(M-ADC) were calculated.Mean M-ADC over all 4D-DWI phases was compared with M-ADC calculated from FB-DWI. Results: 4D-DWI of XCAT,the motion phantom and the healthy volunteer demonstrated the respiratory motion clearly.ROI D values were 1.9mm,1.7mm and 2.0mm,respectively.For motion artifacts analysis,XCAT 4D-DWI images show much less motion artifacts compare to FB-DWI.Mean VD for 4D-WDI and FB-DWI were 8.5±1.4% and 108±15

  12. Cerebral Hemodynamics in Patients with Hemolytic Uremic Syndrome Assessed by Susceptibility Weighted Imaging and Four-Dimensional Non-Contrast MR Angiography.

    Directory of Open Access Journals (Sweden)

    Ulrike Löbel

    Full Text Available Conventional magnetic resonance imaging (MRI of patients with hemolytic uremic syndrome (HUS and neurological symptoms performed during an epidemic outbreak of Escherichia coli O104:H4 in Northern Europe has previously shown pathological changes in only approximately 50% of patients. In contrast, susceptibility-weighted imaging (SWI revealed a loss of venous contrast in a large number of patients. We hypothesized that this observation may be due to an increase in cerebral blood flow (CBF and aimed to identify a plausible cause.Baseline 1.5T MRI scans of 36 patients (female, 26; male, 10; mean age, 38.2±19.3 years were evaluated. Venous contrast was rated on standard SWI minimum intensity projections. A prototype four-dimensional (time resolved magnetic resonance angiography (4D MRA assessed cerebral hemodynamics by global time-to-peak (TTP, as a surrogate marker for CBF. Clinical parameters studied were hemoglobin, hematocrit, creatinine, urea levels, blood pressure, heart rate, and end-tidal CO2.SWI venous contrast was abnormally low in 33 of 36 patients. TTP ranged from 3.7 to 10.2 frames (mean, 7.9 ± 1.4. Hemoglobin at the time of MRI (n = 35 was decreased in all patients (range, 5.0 to 12.6 g/dL; mean, 8.2 ± 1.4; hematocrit (n = 33 was abnormally low in all but a single patient (range, 14.3 to 37.2%; mean, 23.7 ± 4.2. Creatinine was abnormally high in 30 of 36 patients (83% (range, 0.8 to 9.7; mean, 3.7 ± 2.2. SWI venous contrast correlated significantly with hemoglobin (r = 0.52, P = 0.0015, hematocrit (r = 0.65, P < 0.001, and TTP (r = 0.35, P = 0.036. No correlation of SWI with blood pressure, heart rate, end-tidal CO2, creatinine, and urea level was observed. Findings suggest that the loss of venous contrast is related to an increase in CBF secondary to severe anemia related to HUS. SWI contrast of patients with pathological conventional MRI findings was significantly lower compared to patients with normal MRI (mean SWI score, 1

  13. Identification and quantification of flavonoids and ellagic acid derivatives in therapeutically important Drosera species by LC-DAD, LC-NMR, NMR, and LC-MS.

    Science.gov (United States)

    Zehl, Martin; Braunberger, Christina; Conrad, Jürgen; Crnogorac, Marija; Krasteva, Stanimira; Vogler, Bernhard; Beifuss, Uwe; Krenn, Liselotte

    2011-06-01

    Droserae herba is a drug commonly used for treatment of convulsive or whooping cough since the seventeenth century. Because of the contribution of flavonoids and ellagic acid derivatives to the therapeutic activity of Droserae herba, an LC-DAD method has been developed for quantification of these analytes in four Drosera species used in medicine (Drosera anglica, D. intermedia, D. madagascariensis, and D. rotundifolia). During elaboration of the method 13 compounds, including three substances not previously described for Drosera species, were detected and unambiguously identified by means of extensive LC-MS and LC-NMR experiments and by off-line heteronuclear 2D NMR after targeted isolation. The most prominent component of D. rotundifolia and D. anglica, 2″-O-galloylhyperoside, with myricetin-3-O-β-glucopyranoside and kaempferol-3-O-(2″-O-galloyl)-β-galactopyranoside, were identified for the very first time in this genus. The LC-DAD method for quantification was thoroughly validated, and enables, for the first time, separation and precise analysis of these analytes in Droserae herba. Simple sample preparation and use of a narrow-bore column guarantee low cost and simplicity of the suggested system, which is excellently suited to quality control of the drug or herbal medicinal products containing this drug.

  14. Fourier transform NMR

    International Nuclear Information System (INIS)

    Hallenga, K.

    1991-01-01

    This paper discusses the concept of Fourier transformation one of the many precious legacies of the French mathematician Jean Baptiste Joseph Fourier, essential for understanding the link between continuous-wave (CW) and Fourier transform (FT) NMR. Although in modern FT NMR the methods used to obtain a frequency spectrum from the time-domain signal may vary greatly, from the efficient Cooley-Tukey algorithm to very elaborate iterative least-square methods based other maximum entropy method or on linear prediction, the principles for Fourier transformation are unchanged and give invaluable insight into the interconnection of many pairs of physical entities called Fourier pairs

  15. An improved ultrafast 2D NMR experiment: Towards atom-resolved real-time studies of protein kinetics at multi-Hz rates

    International Nuclear Information System (INIS)

    Gal, Maayan; Kern, Thomas; Schanda, Paul; Frydman, Lucio; Brutscher, Bernhard

    2009-01-01

    Multidimensional NMR spectroscopy is a well-established technique for the characterization of structure and fast-time-scale dynamics of highly populated ground states of biological macromolecules. The investigation of short-lived excited states that are important for molecular folding, misfolding and function, however, remains a challenge for modern biomolecular NMR techniques. Off-equilibrium real-time kinetic NMR methods allow direct observation of conformational or chemical changes by following peak positions and intensities in a series of spectra recorded during a kinetic event. Because standard multidimensional NMR methods required to yield sufficient atom-resolution are intrinsically time-consuming, many interesting phenomena are excluded from real-time NMR analysis. Recently, spatially encoded ultrafast 2D NMR techniques have been proposed that allow one to acquire a 2D NMR experiment within a single transient. In addition, when combined with the SOFAST technique, such ultrafast experiments can be repeated at high rates. One of the problems detected for such ultrafast protein NMR experiments is related to the heteronuclear decoupling during detection with interferences between the pulses and the oscillatory magnetic field gradients arising in this scheme. Here we present a method for improved ultrafast data acquisition yielding higher signal to noise and sharper lines in single-scan 2D NMR spectra. In combination with a fast-mixing device, the recording of 1 H- 15 N correlation spectra with repetition rates of up to a few Hertz becomes feasible, enabling real-time studies of protein kinetics occurring on time scales down to a few seconds

  16. International symposium on NMR spectroscopy

    International Nuclear Information System (INIS)

    The publication consists of 32 papers and presentations from the field of NMR spectroscopy applications submitted to the International Symposium on NMR Spectroscopy held at Smolenice between 29 Sep and 3 Oct, 1980. (B.S.)

  17. Single-sided NMR

    CERN Document Server

    Casanova, Federico; Blümich, Bernhard

    2011-01-01

    Single-Sided NMR describes the design of the first functioning single-sided tomograph, the related measurement methods, and a number of applications. One of the key advantages to this method is the speed at which the images are obtained.

  18. Autonomous driving in NMR.

    Science.gov (United States)

    Perez, Manuel

    2017-01-01

    The automatic analysis of NMR data has been a much-desired endeavour for the last six decades, as it is the case with any other analytical technique. This need for automation has only grown as advances in hardware; pulse sequences and automation have opened new research areas to NMR and increased the throughput of data. Full automatic analysis is a worthy, albeit hard, challenge, but in a world of artificial intelligence, instant communication and big data, it seems that this particular fight is happening with only one technique at a time (let this be NMR, MS, IR, UV or any other), when the reality of most laboratories is that there are several types of analytical instrumentation present. Data aggregation, verification and elucidation by using complementary techniques (e.g. MS and NMR) is a desirable outcome to pursue, although a time-consuming one if performed manually; hence, the use of automation to perform the heavy lifting for users is required to make the approach attractive for scientists. Many of the decisions and workflows that could be implemented under automation will depend on the two-way communication with databases that understand analytical data, because it is desirable not only to query these databases but also to grow them in as much of an automatic manner as possible. How these databases are designed, set up and the data inside classified will determine what workflows can be implemented. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

  19. NMR for chemists and biologists

    CERN Document Server

    Carbajo, Rodrigo J

    2013-01-01

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

  20. Experiments and strategies for the assignment of fully13 C/15N-labelled polypeptides by solid state NMR

    International Nuclear Information System (INIS)

    Straus, Suzana K.; Bremi, Tobias; Ernst, Richard R.

    1998-01-01

    High-resolution heteronuclear NMR correlation experiments and strategies are proposed for the assignment of fully 13 C/ 15 N-labelled polypeptides in the solid state. By the combination of intra-residue and inter-residue 13 C- 15 N correlation experiments with 13 C- 13 C spin-diffusion studies, it becomes feasible to partially assign backbone and side-chain resonances in solid proteins. The performance of sequences using 15 N instead of 13 C detection is evaluated regarding sensitivity and resolution for a labelled dipeptide (L-Val-L-Phe). The techniques are used for a partial assignment of the 15 N and 13 C resonances in human ubiquitin

  1. Characterization of threonine side chain dynamics in an antifreeze protein using natural abundance {sup 13}C NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Daley, Margaret E.; Sykes, Brian D. [University of Alberta, Department of Biochemistry, CIHR Group in Protein Structure and Function and Protein Engineering Network of Centres of Excellence (Canada)

    2004-06-15

    The dynamics of threonine side chains of the Tenebrio molitor antifreeze protein (TmAFP) were investigated using natural abundance {sup 13}C NMR. In TmAFP, the array of threonine residues on one face of the protein is responsible for conferring its ability to bind crystalline ice and inhibit its growth. Heteronuclear longitudinal and transverse relaxation rates and the {sup 1}H-{sup 13}C NOE were determined in this study. The C{alpha}H relaxation measurements were compared to the previously measured {sup 15}N backbone parameters and these are found to be in agreement. For the analysis of the threonine side chain motions, the model of restricted rotational diffusion about the {chi}{sub 1} dihedral angle was employed [London and Avitabile (1978) J. Am. Chem. Soc., 100, 7159-7165]. We demonstrate that the motion experienced by the ice binding threonine side chains is highly restricted, with an approximate upper limit of less than {+-}25 deg.

  2. Characterization of threonine side chain dynamics in an antifreeze protein using natural abundance 13C NMR spectroscopy

    International Nuclear Information System (INIS)

    Daley, Margaret E.; Sykes, Brian D.

    2004-01-01

    The dynamics of threonine side chains of the Tenebrio molitor antifreeze protein (TmAFP) were investigated using natural abundance 13 C NMR. In TmAFP, the array of threonine residues on one face of the protein is responsible for conferring its ability to bind crystalline ice and inhibit its growth. Heteronuclear longitudinal and transverse relaxation rates and the 1 H- 13 C NOE were determined in this study. The CαH relaxation measurements were compared to the previously measured 15 N backbone parameters and these are found to be in agreement. For the analysis of the threonine side chain motions, the model of restricted rotational diffusion about the χ 1 dihedral angle was employed [London and Avitabile (1978) J. Am. Chem. Soc., 100, 7159-7165]. We demonstrate that the motion experienced by the ice binding threonine side chains is highly restricted, with an approximate upper limit of less than ±25 deg

  3. Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy

    International Nuclear Information System (INIS)

    Hanrahan, Michael P.; Fought, Ellie L.; Windus, Theresa L.; Wheeler, Lance M.; Anderson, Nicholas C.

    2017-01-01

    The chemical and photophysical properties of silicon nanocrystals (Si NCs) are strongly dependent on the chemical composition and structure of their surfaces. Here we use fast magic angle spinning (MAS) and proton detection to enable the rapid acquisition of dipolar and scalar 2D 1 H– 29 Si heteronuclear correlation (HETCOR) solid-state NMR spectra and reveal a molecular picture of hydride-terminated and alkyl-functionalized surfaces of Si NCs produced in a nonthermal plasma. 2D 1 H– 29 Si HETCOR and dipolar 2D 1 H– 1 H multiple-quantum correlation spectra illustrate that resonances from surface mono-, di-, and trihydride groups cannot be resolved, contrary to previous literature assignments. Instead the 2D NMR spectra illustrate that there is large distribution of 1 H and 29 Si chemical shifts for the surface hydride species in both the as-synthesized and functionalized Si NCs. However, proton-detected 1 H– 29 Si refocused INEPT experiments can be used to unambiguously differentiate NMR signals from the different surface hydrides. Varying the 29 Si evolution time in refocused INEPT experiments and fitting the oscillation of the NMR signals allows for the relative populations of the different surface hydrides to be estimated. This analysis confirms that monohydride species are the predominant surface species on the as-synthesized Si NCs. A reduction in the populations of the di- and trihydrides is observed upon functionalization with alkyl groups, consistent with our previous hypothesis that the trihydride, or silyl (*SiH 3 ), group is primarily responsible for initiating surface functionalization reactions. Density functional theory (DFT) calculations were used to obtain quantum chemical structural models of the Si NC surface and reproduce the observed 1 H and 29 Si chemical shifts. Furthermore, the approaches outlined here will be useful to obtain a more detailed picture of surface structures for Si NCs and other hydride-passivated nanomaterials.

  4. Natural abundant solid state NMR studies in designed tripeptides for differentiation of multiple conformers.

    Science.gov (United States)

    Jayanthi, S; Chatterjee, Bhaswati; Raghothama, S

    2009-10-01

    Solid state NMR (SSNMR) experiments on heteronuclei in natural abundance are described for three synthetically designed tripeptides Piv-(L)Pro-(L)Pro-(L)Phe-OMe (1), Piv-(D)Pro-(L)Pro-(L)Phe-OMe (2), and Piv-(D)Pro-(L)Pro-(L)Phe-NHMe (3). These peptides exist in different conformation as shown by solution state NMR and single crystal X-ray analysis (Chatterjee et al., Chem Eur J 2008, 14, 6192). In this study, SSNMR has been used to probe the conformations of these peptides in their powder form. The (13)C spectrum of peptide (1) showed doubling of resonances corresponding to cis/cis form, unlike in solution where the similar doubling is attributed to cis/trans form. This has been confirmed by the chemical shift differences of C(beta) and C(gamma) carbon of Proline in peptide (1) both in solution and SSNMR. Peptide (2) and (3) provided single set of resonances which represented all trans form across the di-Proline segment. The results are in agreement with the X-ray analysis. Solid state (15)N resonances, especially from Proline residues provided additional information, which is normally not observable in solution state NMR. (1)H chemical shifts are also obtained from a two-dimensional heteronuclear correlation experiment between (1)H--(13)C. The results confirm the utility of NMR as a useful tool for identifying different conformers in peptides in the solid state. (c) 2009 Wiley Periodicals, Inc. Biopolymers 91: 851-860, 2009.

  5. NMR studies of the fate of adenine nucleotides in glucose-starved erythrocytes

    International Nuclear Information System (INIS)

    Bubb, W.A.; Mulquiney, P.J.; Kuchel, P.W.; Rohwer, J.; De Atauri, P.

    2002-01-01

    Full text: As a consequence of many refinements during the past 30 years, we now have a detailed understanding of the glycolytic pathway in human erythrocytes. By comparison, and notwithstanding their central importance to four key steps in erythrocyte glycolysis, our knowledge of the catabolism of adenine nucleotides remains relatively limited. In particular, the mechanism for the degradation of AMP, whose concentration rises under conditions of oxidative stress or glucose deprivation, remains poorly understood, AMP degradation may proceed via two possible pathways which converge in the production of inosine. Analysis of the key intermediates for the respective pathways, adenosine and AMP, as well as determination of end products is not straightforward. High-resolution NMR spectroscopy affords a potentially simple analytical solution to this problem but is complicated by spectral overlap and the sensitivity of key resonances to variations in pH and the concentrations of cations such as Mg 2+ . We describe a multinuclear NMR approach towards characterising the intermediates and end-products of adenine nucleotide metabolism in glucose-starved human erythrocytes. Assignments based on homo- and heteronuclear correlation experiments for both 13 C and 31 P are presented

  6. Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase

    Energy Technology Data Exchange (ETDEWEB)

    Boonsri, Pornthip [Chemical Proteomics Facility at Marquette, Department of Chemistry, Marquette University, Milwaukee, WI 53201 (United States); Department of Chemistry, NANOTEC Center of Nanotechnology, National Nanotechnology Center, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); Neumann, Terrence S.; Olson, Andrew L.; Cai, Sheng [Chemical Proteomics Facility at Marquette, Department of Chemistry, Marquette University, Milwaukee, WI 53201 (United States); Herdendorf, Timothy J.; Miziorko, Henry M. [Division of Molecular Biology and Biochemistry, School of Biological Sciences, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Hannongbua, Supa [Department of Chemistry, NANOTEC Center of Nanotechnology, National Nanotechnology Center, Faculty of Science, Kasetsart University, Bangkok 10900 (Thailand); Sem, Daniel S., E-mail: daniel.sem@cuw.edu [Chemical Proteomics Facility at Marquette, Department of Chemistry, Marquette University, Milwaukee, WI 53201 (United States)

    2013-01-04

    Highlights: Black-Right-Pointing-Pointer Natural and synthetic inhibitors of human phosphomevalonate kinase identified. Black-Right-Pointing-Pointer Virtual screening yielded a hit rate of 15%, with inhibitor K{sub d}'s of 10-60 {mu}M. Black-Right-Pointing-Pointer NMR studies indicate significant protein conformational changes upon binding. -- Abstract: Phosphomevalonate kinase (PMK) phosphorylates mevalonate-5-phosphate (M5P) in the mevalonate pathway, which is the sole source of isoprenoids and steroids in humans. We have identified new PMK inhibitors with virtual screening, using autodock. Promising hits were verified and their affinity measured using NMR-based {sup 1}H-{sup 15}N heteronuclear single quantum coherence (HSQC) chemical shift perturbation and fluorescence titrations. Chemical shift changes were monitored, plotted, and fitted to obtain dissociation constants (K{sub d}). Tight binding compounds with K{sub d}'s ranging from 6-60 {mu}M were identified. These compounds tended to have significant polarity and negative charge, similar to the natural substrates (M5P and ATP). HSQC cross peak changes suggest that binding induces a global conformational change, such as domain closure. Compounds identified in this study serve as chemical genetic probes of human PMK, to explore pharmacology of the mevalonate pathway, as well as starting points for further drug development.

  7. Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

    Energy Technology Data Exchange (ETDEWEB)

    Takegoshi, K., E-mail: takeyan@kuchem.kyoto-u.ac.jp; Miyazawa, Norihiro [Division of Chemistry, Graduate School of Science, Kyoto University, 606-8502 Kyoto (Japan); Sharma, Kshama [TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500 075 (India); Madhu, P. K. [TIFR Centre for Interdisciplinary Sciences, 21 Brundavan Colony, Narsingi, Hyderabad 500 075 (India); Department of Chemical Sciences, Tata Institute of Fundamental Research, Homi Bhabha Road, Colaba, Mumbai 400 005 (India)

    2015-04-07

    We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

  8. Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

    Science.gov (United States)

    Takegoshi, K.; Miyazawa, Norihiro; Sharma, Kshama; Madhu, P. K.

    2015-04-01

    We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order.

  9. Comparison among Magnus/Floquet/Fer expansion schemes in solid-state NMR

    International Nuclear Information System (INIS)

    Takegoshi, K.; Miyazawa, Norihiro; Sharma, Kshama; Madhu, P. K.

    2015-01-01

    We here revisit expansion schemes used in nuclear magnetic resonance (NMR) for the calculation of effective Hamiltonians and propagators, namely, Magnus, Floquet, and Fer expansions. While all the expansion schemes are powerful methods there are subtle differences among them. To understand the differences, we performed explicit calculation for heteronuclear dipolar decoupling, cross-polarization, and rotary-resonance experiments in solid-state NMR. As the propagator from the Fer expansion takes the form of a product of sub-propagators, it enables us to appreciate effects of time-evolution under Hamiltonians with different orders separately. While 0th-order average Hamiltonian is the same for the three expansion schemes with the three cases examined, there is a case that the 2nd-order term for the Magnus/Floquet expansion is different from that obtained with the Fer expansion. The difference arises due to the separation of the 0th-order term in the Fer expansion. The separation enables us to appreciate time-evolution under the 0th-order average Hamiltonian, however, for that purpose, we use a so-called left-running Fer expansion. Comparison between the left-running Fer expansion and the Magnus expansion indicates that the sign of the odd orders in Magnus may better be reversed if one would like to consider its effect in order

  10. PASA - A Program for Automated Protein NMR Backbone Signal Assignment by Pattern-Filtering Approach

    International Nuclear Information System (INIS)

    Xu Yizhuang; Wang Xiaoxia; Yang Jun; Vaynberg, Julia; Qin Jun

    2006-01-01

    We present a new program, PASA (Program for Automated Sequential Assignment), for assigning protein backbone resonances based on multidimensional heteronuclear NMR data. Distinct from existing programs, PASA emphasizes a per-residue-based pattern-filtering approach during the initial stage of the automated 13 C α and/or 13 C β chemical shift matching. The pattern filter employs one or multiple constraints such as 13 C α /C β chemical shift ranges for different amino acid types and side-chain spin systems, which helps to rule out, in a stepwise fashion, improbable assignments as resulted from resonance degeneracy or missing signals. Such stepwise filtering approach substantially minimizes early false linkage problems that often propagate, amplify, and ultimately cause complication or combinatorial explosion of the automation process. Our program (http://www.lerner.ccf.org/moleccard/qin/) was tested on four representative small-large sized proteins with various degrees of resonance degeneracy and missing signals, and we show that PASA achieved the assignments efficiently and rapidly that are fully consistent with those obtained by laborious manual protocols. The results demonstrate that PASA may be a valuable tool for NMR-based structural analyses, genomics, and proteomics

  11. NMR, water and plants

    International Nuclear Information System (INIS)

    As, H. van.

    1982-01-01

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

  12. Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments.

    Science.gov (United States)

    Papaioannou, Vasileios; Lafitte, Thomas; Avendaño, Carlos; Adjiman, Claire S; Jackson, George; Müller, Erich A; Galindo, Amparo

    2014-02-07

    A generalization of the recent version of the statistical associating fluid theory for variable range Mie potentials [Lafitte et al., J. Chem. Phys. 139, 154504 (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH3, CH2, and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative properties of

  13. Research on the Countermeasures for High-end Talent Development in the New Material Industry from the Perspective of Four-dimensional Subject-With Hunan Province as an Example

    Science.gov (United States)

    Wen, Qiong

    2018-03-01

    In the context of the increasingly severe international economic situation, the new material industry is as one of the seven strategic emerging industries, and its development has become a major strategic decision of China that should be insisted at present and in the future. The implementation of this strategic decision cannot be achieved without talents. Based on the actual situation of Hunan Province, this paper points out the four major problems in high-end talent development of Hunan Province, namely, immaturity of industry development, unreasonable talent structure, imperfect training mechanism and unscientific incentive measures, and purposes the countermeasures in the perspective of four-dimensional subject involving government, enterprises, schools and students.

  14. Magic Angle Spinning NMR Metabolomics

    Energy Technology Data Exchange (ETDEWEB)

    Zhi Hu, Jian

    2016-01-01

    Nuclear Magnetic Resonance (NMR) spectroscopy is a non-destructive, quantitative, reproducible, untargeted and unbiased method that requires no or minimal sample preparation, and is one of the leading analytical tools for metabonomics research [1-3]. The easy quantification and the no need of prior knowledge about compounds present in a sample associated with NMR are advantageous over other techniques [1,4]. 1H NMR is especially attractive because protons are present in virtually all metabolites and its NMR sensitivity is high, enabling the simultaneous identification and monitoring of a wide range of low molecular weight metabolites.

  15. NMR in clinical practice

    International Nuclear Information System (INIS)

    Smith, F.W.

    1987-01-01

    The development of NMR for clinical use has been complicated by a number of controversies, the largest of these being the question of what is the optimum field strength for proton imaging. Many workers believe that diagnostically useful images can only be produced at high field strength (i.e. 0.5 - 2.0 T), where in fact diagnostically useful images are made using field strengths of as low as 0.02 T. Because the method is more complex than X-ray CT, which relies on the measurement of only one parameter, tissue density, many new users have difficulty in selecting the correct imaging pulse sequence to provide the most useful image for diagnosis. NMR imaging pulse sequence may be selected to produce images of the proton density, T/sub 1/ or T/sub 2/ signals, or combinations of them. When this facility is used, images which are T/sub 1/ or T/sub 2/ weighted can be selected. Inversion-recovery sequences are more appropriate for imaging the abdomen where by selecting a short TR interval the signal from subcutaneous fat, which is the major cause of image artefact in abdominal imaging, is suppressed thereby improving image quality. The use of surface receiver coils, which are applied closely to the area of the body being examined is becoming more widespread and is of particular value when examining the orbits, facial structures, neck, breast, spine and limbs. The use of these coils together with a discussion of patient selection for NMR imaging, image interpretation and data storage follow

  16. Increasing the sensitivity of NMR diffusion measurements by paramagnetic longitudinal relaxation enhancement, with application to ribosome–nascent chain complexes

    International Nuclear Information System (INIS)

    Chan, Sammy H. S.; Waudby, Christopher A.; Cassaignau, Anaïs M. E.; Cabrita, Lisa D.; Christodoulou, John

    2015-01-01

    The translational diffusion of macromolecules can be examined non-invasively by stimulated echo (STE) NMR experiments to accurately determine their molecular sizes. These measurements can be important probes of intermolecular interactions and protein folding and unfolding, and are crucial in monitoring the integrity of large macromolecular assemblies such as ribosome–nascent chain complexes (RNCs). However, NMR studies of these complexes can be severely constrained by their slow tumbling, low solubility (with maximum concentrations of up to 10 μM), and short lifetimes resulting in weak signal, and therefore continuing improvements in experimental sensitivity are essential. Here we explore the use of the paramagnetic longitudinal relaxation enhancement (PLRE) agent NiDO2A on the sensitivity of 15 N XSTE and SORDID heteronuclear STE experiments, which can be used to monitor the integrity of these unstable complexes. We exploit the dependence of the PLRE effect on the gyromagnetic ratio and electronic relaxation time to accelerate recovery of 1 H magnetization without adversely affecting storage on N z during diffusion delays or introducing significant transverse relaxation line broadening. By applying the longitudinal relaxation-optimized SORDID pulse sequence together with NiDO2A to 70S Escherichia coli ribosomes and RNCs, NMR diffusion sensitivity enhancements of up to 4.5-fold relative to XSTE are achieved, alongside ∼1.9-fold improvements in two-dimensional NMR sensitivity, without compromising the sample integrity. We anticipate these results will significantly advance the use of NMR to probe dynamic regions of ribosomes and other large, unstable macromolecular assemblies.Graphical Abstract

  17. Trace level detection of compounds related to the chemical weapons convention by 1H-detected 13C NMR spectroscopy executed with a sensitivity-enhanced, cryogenic probehead.

    Science.gov (United States)

    Cullinan, David B; Hondrogiannis, George; Henderson, Terry J

    2008-04-15

    Two-dimensional 1H-13C HSQC (heteronuclear single quantum correlation) and fast-HMQC (heteronuclear multiple quantum correlation) pulse sequences were implemented using a sensitivity-enhanced, cryogenic probehead for detecting compounds relevant to the Chemical Weapons Convention present in complex mixtures. The resulting methods demonstrated exceptional sensitivity for detecting the analytes at trace level concentrations. 1H-13C correlations of target analytes at chemical shift information could be derived quickly and simultaneously from the resulting spectra. The fast-HMQC pulse sequences generated magnitude mode spectra suitable for detailed analysis in approximately 4.5 h and can be used in experiments to efficiently screen a large number of samples. The HSQC pulse sequences, on the other hand, required roughly twice the data acquisition time to produce suitable spectra. These spectra, however, were phase-sensitive, contained considerably more resolution in both dimensions, and proved to be superior for detecting analyte 1H-13C correlations. Furthermore, a HSQC spectrum collected with a multiplicity-edited pulse sequence provided additional structural information valuable for identifying target analytes. The HSQC pulse sequences are ideal for collecting high-quality data sets with overnight acquisitions and logically follow the use of fast-HMQC pulse sequences to rapidly screen samples for potential target analytes. Use of the pulse sequences considerably improves the performance of NMR spectroscopy as a complimentary technique for the screening, identification, and validation of chemical warfare agents and other small-molecule analytes present in complex mixtures and environmental samples.

  18. Fine hierarchy of the V-O bonds by advanced solid state NMR: novel Pb4(VO2)(PO4)3 structure as a textbook case.

    Science.gov (United States)

    Tricot, Grégory; Mentré, Olivier; Cristol, Sylvain; Delevoye, Laurent

    2012-12-17

    We report here a complete structural characterization of a new lead Pb(4)(VO(2))(PO(4))(3) vanadophosphate compound by single crystal X-ray diffraction and (51)V and (31)P solid-state NMR spectroscopy. Although structural data are commonly used for the estimation of bond lengths and further delimitation of the true coordination number (e.g., octahedral: 6 versus 5 + 1 versus 4 + 2), we show here for the first time by solid-state NMR a more accurate appreciation of the V-O bonding scheme in this complex oxide which appears well adapted to the full series of vanado-phosphate materials. The direct characterization of V-O-P bridges through the J-mediated correlation (51)V{(31)P} heteronuclear multiple quantum coherence (J-HMQC) technique allows a contrasted hierarchy of the V-O electronic delocalization and indirectly supports the presence or not of the V-O bond. In the reported lead vanado-phosphate structure, the two vanadium polyhedra that have been assigned to octahedra from a bond length point of view have been finally reclassified as tetra- and penta-coordinated units on the basis of the solid-state NMR results. More generally, we believe that the improved characterization of interatomic bonds in various vanado-phosphate structures by solid-state NMR will contribute to a better understanding of the structure/property relationships in this important class of materials.

  19. J-UNIO protocol used for NMR structure determination of the 206-residue protein NP-346487.1 from Streptococcus pneumoniae TIGR4

    Energy Technology Data Exchange (ETDEWEB)

    Jaudzems, Kristaps [Latvian Institute of Organic Synthesis (Latvia); Pedrini, Bill [Paul Scherrer Institute (PSI), SwissFEL Project (Switzerland); Geralt, Michael; Serrano, Pedro; Wüthrich, Kurt, E-mail: wuthrich@scripps.edu [The Scripps Research Institute, Department of Integrative Structural and Computational Biology (United States)

    2015-01-15

    The NMR structure of the 206-residue protein NP-346487.1 was determined with the J-UNIO protocol, which includes extensive automation of the structure determination. With input from three APSY-NMR experiments, UNIO-MATCH automatically yielded 77 % of the backbone assignments, which were interactively validated and extended to 97 %. With an input of the near-complete backbone assignments and three 3D heteronuclear-resolved [{sup 1}H,{sup 1}H]-NOESY spectra, automated side chain assignment with UNIO-ATNOS/ASCAN resulted in 77 % of the expected assignments, which was extended interactively to about 90 %. Automated NOE assignment and structure calculation with UNIO-ATNOS/CANDID in combination with CYANA was used for the structure determination of this two-domain protein. The individual domains in the NMR structure coincide closely with the crystal structure, and the NMR studies further imply that the two domains undergo restricted hinge motions relative to each other in solution. NP-346487.1 is so far the largest polypeptide chain to which the J-UNIO structure determination protocol has successfully been applied.

  20. Hydrogen and deuterium NMR of solids by magic-angle spinning

    International Nuclear Information System (INIS)

    Eckman, R.R.

    1982-10-01

    The nuclear magnetic resonance of solids has long been characterized by very large specral broadening which arises from internuclear dipole-dipole coupling or the nuclear electric quadrupole interaction. These couplings can obscure the smaller chemical shift interaction and make that information unavailable. Two important and difficult cases are that of hydrogen and deuterium. The development of cross polarization, heteronuclear radiofrequency decoupling, and coherent averaging of nuclear spin interactions has provided measurement of chemical shift tensors in solids. Recently, double quantum NMR and double quantum decoupling have led to measurement of deuterium and proton chemical shift tensors, respectively. A general problem of these experiments is the overlapping of the tensor powder pattern spectra of magnetically distinct sites which cannot be resolved. In this work, high resolution NMR of hydrogen and deuterium in solids is demonstrated. For both nuclei, the resonances are narrowed to obtain liquid-like isotropic spectra by high frequency rotation of the sample about an axis inclined at the magic angle, β/sub m/ = Arccos (3/sup -1/2/), with respect to the direction of the external magnetic field. For deuterium, the powder spectra were narrowed by over three orders of magnitude by magic angle rotation with precise control of β. A second approach was the observation of deuterium double quantum transitions under magic angle rotation. For hydrogen, magic angle rotation alone could be applied to obtain the isotropic spectrum when H/sub D/ was small. This often occurs naturally when the nuclei are semi-dilute or involved in internal motion. In the general case of large H/sub D/, isotropic spectra were obtained by dilution of 1 H with 2 H combined with magic angle rotation. The resolution obtained represents the practical limit for proton NMR of solids

  1. A pulse programmable parahydrogen polarizer using a tunable electromagnet and dual channel NMR spectrometer

    Science.gov (United States)

    Coffey, Aaron M.; Shchepin, Roman V.; Feng, Bibo; Colon, Raul D.; Wilkens, Ken; Waddell, Kevin W.; Chekmenev, Eduard Y.

    2017-11-01

    Applications of parahydrogen induced polarization (PHIP) often warrant conversion of the chemically-synthesized singlet-state spin order into net heteronuclear magnetization. In order to obtain optimal yields from the overall hyperpolarization process, catalytic hydrogenation must be tightly synchronized to subsequent radiofrequency (RF) transformations of spin order. Commercial NMR consoles are designed to synchronize applied waves on multiple channels and consequently are well-suited as controllers for these types of hyperpolarization experiments that require tight coordination of RF and non-RF events. Described here is a PHIP instrument interfaced to a portable NMR console operating with a static field electromagnet in the milliTesla regime. In addition to providing comprehensive control over chemistry and RF events, this setup condenses the PHIP protocol into a pulse-program that in turn can be readily shared in the manner of traditional pulse sequences. In this device, a TTL multiplexer was constructed to convert spectrometer TTL outputs into 24 VDC signals. These signals then activated solenoid valves to control chemical shuttling and reactivity in PHIP experiments. Consolidating these steps in a pulse-programming environment speeded calibration and improved quality assurance by enabling the B0/B1 fields to be tuned based on the direct acquisition of thermally polarized and hyperpolarized NMR signals. Performance was tested on the parahydrogen addition product of 2-hydroxyethyl propionate-1-13C-d3, where the 13C polarization was estimated to be P13C = 20 ± 2.5% corresponding to 13C signal enhancement approximately 25 million-fold at 9.1 mT or approximately 77,000-fold 13C enhancement at 3 T with respect to thermally induced polarization at room temperature.

  2. NMR spectroscopy and drug development

    International Nuclear Information System (INIS)

    Craik, D.; Munro, S.

    1990-01-01

    The use of nuclear magnetic resonance (NMR) spectroscopy for structural and conformational studies on drug molecules, the three-dimensional investigation of proteins structure and their interactions with ligands are discussed. In-vivo NMR studies of the effects of drugs on metabolism in perfused organs and whole animals are also briefly presented. 5 refs., ills

  3. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy; Bontemps, P.; Rikken, Geert L J A

    2011-01-01

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

  4. NMR imaging of osteoarticular pathology

    International Nuclear Information System (INIS)

    Frocrain, L.; Duvauferrier, R.; Gagey, N.

    1987-01-01

    NMR imaging is assuming an increasingly important role in the diagnosis of osteo-articular disorders. Semiological descriptions of the mean pathological disorders of the locomotor system are presented. Some investigation strategies are proposed to compare NMR imaging with other imaging techniques in various pathological states [fr

  5. Nuclear magnetic resonance (NMR) tomography

    International Nuclear Information System (INIS)

    Skalpe, I.O.

    1984-01-01

    A brief survey of the working principle of the NMR technique in diagnostical medicine is given. Its clinical usefulness for locating tumors, diagnosing various other diseases, such as some mental illnesses and multiple sclerosis, and its possibilities for studying biochemical processes in vivo are mentioned. The price of NMR image scanners and the problems of the strong magnetic field around the machines are mentioned

  6. NMR imaging studies of coal

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Z.R.; Zhang, P.Z.; Ding, G.L.; Li, L.Y.; Ye, C.H. [University of Science and Technology, Beijing (China). Dept. of Chemistry

    1996-06-01

    The permeation transportation and swelling behavior of solvents into coal are investigated by NMR imaging using pyridine-d{sub 5} and acetone-d{sub 6}. Images of coal swollen with deuterated solvents illuminate proton distributions of mobile phases within the coal macromolecular networks. More information about the chemical and physical structure of coal can be obtained using NMR imaging techniques.

  7. NMR in pulsed magnetic field

    KAUST Repository

    Abou-Hamad, Edy

    2011-09-01

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

  8. Two dimensional NMR studies of polysaccharides

    International Nuclear Information System (INIS)

    Byrd, R.A.; Egan, W.; Summers, M.F.

    1987-01-01

    Polysaccharides are very important components in the immune response system. Capsular polysaccharides and lipopolysaccharides occupy cell surface sites of bacteria, play key roles in recognition and some have been used to develop vaccines. Consequently, the ability to determine chemical structures of these systems is vital to an understanding of their immunogenic action. The authors have been utilizing recently developed two-dimensional homonuclear and heteronuclear correlation spectroscopy for unambiguous assignment and structure determination of a number of polysaccharides. In particular, the 1 H-detected heteronuclear correlation experiments are essential to the rapid and sensitive determination of these structures. Linkage sites are determined by independent polarization transfer experiments and multiple quantum correlation experiments. These methods permit the complete structure determination on very small amounts of the polysaccharides. They present the results of a number of structural determinations and discuss the limits of these experiments in terms of their applications to polysaccharides

  9. Structural Biology: Practical NMR Applications

    CERN Document Server

    Teng, Quincy

    2005-01-01

    This textbook begins with an overview of NMR development and applications in biological systems. It describes recent developments in instrument hardware and methodology. Chapters highlight the scope and limitation of NMR methods. While detailed math and quantum mechanics dealing with NMR theory have been addressed in several well-known NMR volumes, chapter two of this volume illustrates the fundamental principles and concepts of NMR spectroscopy in a more descriptive manner. Topics such as instrument setup, data acquisition, and data processing using a variety of offline software are discussed. Chapters further discuss several routine stategies for preparing samples, especially for macromolecules and complexes. The target market for such a volume includes researchers in the field of biochemistry, chemistry, structural biology and biophysics.

  10. Fundamentals of Protein NMR Spectroscopy

    CERN Document Server

    Rule, Gordon S

    2006-01-01

    NMR spectroscopy has proven to be a powerful technique to study the structure and dynamics of biological macromolecules. Fundamentals of Protein NMR Spectroscopy is a comprehensive textbook that guides the reader from a basic understanding of the phenomenological properties of magnetic resonance to the application and interpretation of modern multi-dimensional NMR experiments on 15N/13C-labeled proteins. Beginning with elementary quantum mechanics, a set of practical rules is presented and used to describe many commonly employed multi-dimensional, multi-nuclear NMR pulse sequences. A modular analysis of NMR pulse sequence building blocks also provides a basis for understanding and developing novel pulse programs. This text not only covers topics from chemical shift assignment to protein structure refinement, as well as the analysis of protein dynamics and chemical kinetics, but also provides a practical guide to many aspects of modern spectrometer hardware, sample preparation, experimental set-up, and data pr...

  11. 15N NMR relaxation studies of calcium-loaded parvalbumin show tight dynamics compared to those of other EF-hand proteins

    DEFF Research Database (Denmark)

    Baldellon, C; Alattia, J R; Strub, M P

    1998-01-01

    Dynamics of the rat alpha-parvalbumin calcium-loaded form have been determined by measurement of 15N nuclear relaxation using proton-detected heteronuclear NMR spectroscopy. The relaxation data were analyzed using spectral density functions and the Lipari-Szabo formalism. The major dynamic features...... for the rat alpha-parvalbumin calcium-loaded form are (1) the extreme rigidity of the helix-loop-helix EF-hand motifs and the linker segment connecting them, (2) the N and C termini of the protein being restricted in their mobility, (3) a conformational exchange occurring at the kink of helix D, and (4...... properties which are conserved in the EF-hand domains from different members of this superfamily: (1) a tendency toward higher mobility of NH vectors at relative position 2 in the Ca2+-binding loop, (2) a restricted mobility for the other residues in the binding loop, and (3) an overall rigidity...

  12. nmr spectroscopic study and dft calculations of giao nmr shieldings

    African Journals Online (AJOL)

    Preferred Customer

    3Department of Physics, Arts and Science Faculty, Dumlupinar University, Kütahya, ... 1H, 13C NMR chemical shifts and 1JCH coupling constants of .... then estimated using the corresponding TMS shieldings calculated in advance at the same.

  13. NMR-based milk metabolomics

    DEFF Research Database (Denmark)

    Sundekilde, Ulrik; Larsen, Lotte Bach; Bertram, Hanne Christine S.

    2013-01-01

    and processing capabilities of bovine milk is closely associated to milk composition. Metabolomics is ideal in the study of the low-molecular-weight compounds in milk, and this review focuses on the recent nuclear magnetic resonance (NMR)-based metabolomics trends in milk research, including applications linking...... compounds. Furthermore, metabolomics applications elucidating how the differential regulated genes affects milk composition are also reported. This review will highlight the recent advances in NMR-based metabolomics on milk, as well as give a brief summary of when NMR spectroscopy can be useful for gaining...

  14. Annual reports on NMR spectroscopy

    CERN Document Server

    Webb, Graham A; McCarthy, M J

    1995-01-01

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

  15. Two-dimensional 1H and 31P NMR spectra and restrained molecular dynamics structure of an extrahelical adenosine tridecamer oligodeoxyribonucleotide duplex

    International Nuclear Information System (INIS)

    Nikonowicz, E.; Roongta, V.; Jones, C.R.; Gorenstein, D.G.

    1989-01-01

    Assignment of the 1H and 31P NMR spectra of an extrahelical adenosine tridecamer oligodeoxyribonucleotide duplex, d(CGCAGAATTCGCG)2, has been made by two-dimensional 1H-1H and heteronuclear 31P-1H correlated spectroscopy. The downfield 31P resonance previously noted by Patel et al. (1982) has been assigned by both 17O labeling of the phosphate as well as a pure absorption phase constant-time heteronuclear 31P-1H correlated spectrum and has been associated with the phosphate on the 3' side of the extrahelical adenosine. JH3'-P coupling constants for each of the phosphates of the tridecamer were obtained from the 1H-31P J-resolved selective proton-flip 2D spectrum. By use of a modified Karplus relationship the C4-C3'-O3-P torsional angles (epsilon) were obtained. There exists a good linear correlation between 31P chemical shifts and the epsilon torsional angle. The 31P chemical shifts and epsilon torsional angles follow the general observation that the more internal the phosphate is located within the oligonucleotide sequence, the more upfield the 31P resonance occurs. Because the extrahelical adenosine significantly distorts the deoxyribose phosphate backbone conformation even several bases distant from the extrahelical adenosine, 31P chemical shifts show complex site- and sequence-specific variations. Modeling and NOESY distance-restrained energy minimization and restrained molecular dynamics suggest that the extrahelical adenosine stacks into the duplex. However, a minor conformation is also observed in the 1H NMR, which could be associated with a structure in which the extrahelical adenosine loops out into solution

  16. Magnetic properties of four dimensional fermions

    Science.gov (United States)

    Bergman, Oren; Lifschytz, Gilad; Lippert, Matthew

    2013-12-01

    We investigate the Sakai-Sugimoto model at nonzero baryon chemical potential in a background magnetic field in the chiral symmetric phase. We find that a new form of baryonic matter shows up, and we investigate its properties. We find a generated axial current, a reduction in the amount of charge participating in dissipative interactions and a metamagnetic like phase transition at low temperature.

  17. EIT image reconstruction with four dimensional regularization.

    Science.gov (United States)

    Dai, Tao; Soleimani, Manuchehr; Adler, Andy

    2008-09-01

    Electrical impedance tomography (EIT) reconstructs internal impedance images of the body from electrical measurements on body surface. The temporal resolution of EIT data can be very high, although the spatial resolution of the images is relatively low. Most EIT reconstruction algorithms calculate images from data frames independently, although data are actually highly correlated especially in high speed EIT systems. This paper proposes a 4-D EIT image reconstruction for functional EIT. The new approach is developed to directly use prior models of the temporal correlations among images and 3-D spatial correlations among image elements. A fast algorithm is also developed to reconstruct the regularized images. Image reconstruction is posed in terms of an augmented image and measurement vector which are concatenated from a specific number of previous and future frames. The reconstruction is then based on an augmented regularization matrix which reflects the a priori constraints on temporal and 3-D spatial correlations of image elements. A temporal factor reflecting the relative strength of the image correlation is objectively calculated from measurement data. Results show that image reconstruction models which account for inter-element correlations, in both space and time, show improved resolution and noise performance, in comparison to simpler image models.

  18. A Four-Dimensional Product Innovativeness Typology

    DEFF Research Database (Denmark)

    Rosenø, Axel

    2005-01-01

    ) typology with four newproduct types; Leonard-Barton's (1995) five product types; and Veryzer's (1998a)four types in a two-by-two matrix.Interestingly, these two meta-perspectives on product innovativeness (i.e. 1. new tothe market and/or new to the company and 2. technological and/or marketnewness...... discontinuous newproduct projects (Song & Montoya-Weiss 1998; Atuahene-Gima 1995; Veryzer 1998a;Lynn et al. 1996; O'Connor 1998; Rice et al. 1998). By looking at both these types ofnew product development projects, empirical observations are likely to be morerealistic than those of studies that do...... the dichotomous view and, thereby, lend themselves to a more finegrainedstudy of innovation management practices for different types of newproduct projects.In fact, various innovativeness typologies exist that include more than two producttypes. Notably, the typology by Booz, Allen & Hamilton (1982)2 introduces...

  19. β-NMR sample optimization

    CERN Document Server

    Zakoucka, Eva

    2013-01-01

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

  20. NMR Studies of Polymer Nanocomposites

    National Research Council Canada - National Science Library

    Greenbaum, Steve

    2001-01-01

    .... The primary tool is pulsed field gradient NMR. A static field gradient method was developed which makes possible variable pressure diffusion measurement, and the application to the important fuel cell membrane NAFION constitute the first results...

  1. Integrative NMR for biomolecular research

    International Nuclear Information System (INIS)

    Lee, Woonghee; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L.

    2016-01-01

    NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download_packages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

  2. Integrative NMR for biomolecular research

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Woonghee, E-mail: whlee@nmrfam.wisc.edu; Cornilescu, Gabriel; Dashti, Hesam; Eghbalnia, Hamid R.; Tonelli, Marco; Westler, William M.; Butcher, Samuel E.; Henzler-Wildman, Katherine A.; Markley, John L., E-mail: markley@nmrfam.wisc.edu [University of Wisconsin-Madison, National Magnetic Resonance Facility at Madison and Biochemistry Department (United States)

    2016-04-15

    NMR spectroscopy is a powerful technique for determining structural and functional features of biomolecules in physiological solution as well as for observing their intermolecular interactions in real-time. However, complex steps associated with its practice have made the approach daunting for non-specialists. We introduce an NMR platform that makes biomolecular NMR spectroscopy much more accessible by integrating tools, databases, web services, and video tutorials that can be launched by simple installation of NMRFAM software packages or using a cross-platform virtual machine that can be run on any standard laptop or desktop computer. The software package can be downloaded freely from the NMRFAM software download page ( http://pine.nmrfam.wisc.edu/download-packages.html http://pine.nmrfam.wisc.edu/download{sub p}ackages.html ), and detailed instructions are available from the Integrative NMR Video Tutorial page ( http://pine.nmrfam.wisc.edu/integrative.html http://pine.nmrfam.wisc.edu/integrative.html ).

  3. Interpretations of NMR images

    International Nuclear Information System (INIS)

    Shi, J.Z.; McFarland, W.D.; Chen, S.S.; Sadhu, V.K.

    1986-01-01

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

  4. NMR characterization of thin films

    Science.gov (United States)

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

    2010-06-15

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

  5. NMR imaging of cerebral infarction

    International Nuclear Information System (INIS)

    Takusagawa, Yoshihiko; Yamaoka, Naoki; Doi, Kazuaki; Okada, Keisei

    1987-01-01

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

  6. Optical pumping and xenon NMR

    International Nuclear Information System (INIS)

    Raftery, M.D.

    1991-11-01

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

  7. NMR characterization of thin films

    Science.gov (United States)

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

    2008-11-25

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

  8. Surface Properties of Squalene/Meibum Films and NMR Confirmation of Squalene in Tears

    Directory of Open Access Journals (Sweden)

    Slavyana Ivanova

    2015-09-01

    Full Text Available Squalene (SQ possesses a wide range of pharmacological activities (antioxidant, drug carrier, detoxifier, hydrating, emollient that can be of benefit to the ocular surface. It can come in contact with human meibum (hMGS; the most abundant component of the tear film lipid layer as an endogenous tear lipid or from exogenous sources as eyelid sebum or pharmaceuticals. The aims of this study were to determine (i if SQ is in tear lipids and (ii its influence on the surface properties of hMGS films. Heteronuclear single quantum correlation NMR confirmed 7 mol % SQ in Schirmer’s strips extracts. The properties of SQ/hMGS pseudo-binary films at the air/water interface were studied with Langmuir surface balance, stress-relaxation dilatational rheology and Brewster angle microscopy. SQ does not possess surfactant properties. When mixed with hMGS squalene (i localized over the layers’ thinner regions and (ii did not affect the film pressure at high compression. Therefore, tear SQ is unlikely to instigate dry eye, and SQ can be used as a safe and “inert” ingredient in formulations to protect against dry eye. The layering of SQ over the thinner film regions in addition to its pharmacological properties could contribute to the protection of the ocular surface.

  9. Natural abundance 15N NMR assignments delineate structural differences between intact and reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III.

    Science.gov (United States)

    Krishnamoorthi, R; Nemmers, S; Tobias, B

    1992-06-15

    15N NMR assignments were made to the backbone amide nitrogen atoms at natural isotopic abundance of intact and reactive-site (Arg5-Ile6) hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III and CMTI-III*, respectively) by means of 2D proton-detected heteronuclear single bond chemical shift correlation (HSBC) spectroscopy, utilizing the previously made sequence-specific 1H NMR assignments (Krishnamoorthi et al. (1992) Biochemistry 31, 898-904). Comparison of the 15N chemical shifts of the two forms of the inhibitor molecule revealed significant changes not only for residues located near the reactive-site region, but also for those distantly located. Residues Cys3, Arg5, Leu7, Met8, Cys10, Cys16, Glu19, His25, Tyr27, Cys28 and Gly29 showed significant chemical shift changes ranging from 0.3 to 6.1 ppm, thus indicating structural perturbations that were transmitted throughout the molecule. These findings confirm the earlier conclusions based on 1H NMR investigations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Matwiyoff, N.A.

    1983-01-01

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

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

    International Nuclear Information System (INIS)

    Matwiyoff, N.A.

    1983-01-01

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

  12. Structural elucidation of the Brucella melitensis M antigen by high-resolution NMR at 500 MHz

    International Nuclear Information System (INIS)

    Bundle, D.R.; Cherwonogrodzky, J.W.; Perry, M.B.

    1987-01-01

    The Brucella M antigen from the species type strain Brucella melitensis 16M has been identified as a component of the cell wall lipopolysaccharide (LPS). O polysaccharide liberated from this LPS by mild acid hydrolysis exhibited M activity in serological tests and was shown to be a homopolymer of 4-formamido-4,6-dideoxy-α-D-mannopyranosyl residues arranged in an oligosaccharide repeating unit as judged by sodium dodecyl sulfate-polyacrylamide gel electrophoresis of the native lipopolysaccharide. Structural analysis of the O polysaccharide by NMR methods was difficult due to apparent microheterogeneity of the repeating unit, which was in fact caused by the presence of rotational isomers of the N-formyl moiety. This problem was resolved by chemical modification of the polysaccharide to its amino and N-acetyl derivatives, the 500-MHz 1 H and 125-MHz 13 C NMR spectra of which could be analyzed in terms of a unique structure through application of pH-dependent β-shifts and two-dimensional techniques that included COSY, relayed COSY, and NOESY experiments together with heteronuclear C/H shift correlation spectroscopy. On the basis of these experiments and supported by methylation and periodate oxidation data, the structure of the M polysaccharide was determined as a linear polymer of unbranched pentasaccharide repeating units consisting of four 1,2-linked and one 1,3-lined 4,6-dideoxy-4-formamido-α-D-mannopyranosyl residues. The marked structural similarity of the M antigen and the A antigen, which is known to be a 1,2-linked homopolysaccharide of 4,6-dideoxy-4-formamido-α-D-mannopyranosyl units, accounts for cross-serological reactions of the two and the long-standing confusion surrounding the nature of their antigenic determinants

  13. Measurement and Characterization of Hydrogen-Deuterium Exchange Chemistry Using Relaxation Dispersion NMR Spectroscopy.

    Science.gov (United States)

    Khirich, Gennady; Holliday, Michael J; Lin, Jasper C; Nandy, Aditya

    2018-03-01

    One-dimensional heteronuclear relaxation dispersion NMR spectroscopy at 13 C natural abundance successfully characterized the dynamics of the hydrogen-deuterium exchange reaction occurring at the N ε position in l-arginine by monitoring C δ in varying amounts of D 2 O. A small equilibrium isotope effect was observed and quantified, corresponding to ΔG = -0.14 kcal mol -1 . A bimolecular rate constant of k D = 5.1 × 10 9 s -1 M -1 was determined from the pH*-dependence of k ex (where pH* is the direct electrode reading of pH in 10% D 2 O and k ex is the nuclear spin exchange rate constant), consistent with diffusion-controlled kinetics. The measurement of ΔG serves to bridge the millisecond time scale lifetimes of the detectable positively charged arginine species with the nanosecond time scale lifetime of the nonobservable low-populated neutral arginine intermediate species, thus allowing for characterization of the equilibrium lifetimes of the various arginine species in solution as a function of fractional solvent deuterium content. Despite the system being in fast exchange on the chemical shift time scale, the magnitude of the secondary isotope shift due to the exchange reaction at N ε was accurately measured to be 0.12 ppm directly from curve-fitting D 2 O-dependent dispersion data collected at a single static field strength. These results indicate that relaxation dispersion NMR spectroscopy is a robust and general method for studying base-catalyzed hydrogen-deuterium exchange chemistry at equilibrium.

  14. Simulations of NMR pulse sequences during equilibrium and non-equilibrium chemical exchange

    International Nuclear Information System (INIS)

    Helgstrand, Magnus; Haerd, Torleif; Allard, Peter

    2000-01-01

    The McConnell equations combine the differential equations for a simple two-state chemical exchange process with the Bloch differential equations for a classical description of the behavior of nuclear spins in a magnetic field. This equation system provides a useful starting point for the analysis of slow, intermediate and fast chemical exchange studied using a variety of NMR experiments. The McConnell equations are in the mathematical form of an inhomogeneous system of first-order differential equations. Here we rewrite the McConnell equations in a homogeneous form in order to facilitate fast and simple numerical calculation of the solution to the equation system. The McConnell equations can only treat equilibrium chemical exchange. We therefore also present a homogeneous equation system that can handle both equilibrium and non-equilibrium chemical processes correctly, as long as the kinetics is of first-order. Finally, the same method of rewriting the inhomogeneous form of the McConnell equations into a homogeneous form is applied to a quantum mechanical treatment of a spin system in chemical exchange. In order to illustrate the homogeneous McConnell equations, we have simulated pulse sequences useful for measuring exchange rates in slow, intermediate and fast chemical exchange processes. A stopped-flow NMR experiment was simulated using the equations for non-equilibrium chemical exchange. The quantum mechanical treatment was tested by the simulation of a sensitivity enhanced 15 N-HSQC with pulsed field gradients during slow chemical exchange and by the simulation of the transfer efficiency of a two-dimensional heteronuclear cross-polarization based experiment as a function of both chemical shift difference and exchange rate constants

  15. Hyphenation of solid-phase extraction with liquid chromatography and nuclear magnetic resonance: application of HPLC-DAD-SPE-NMR to identification of constituents of Kanahia laniflora.

    Science.gov (United States)

    Clarkson, Cailean; Staerk, Dan; Hansen, Steen Honoré; Jaroszewski, Jerzy W

    2005-06-01

    The introduction of on-line solid-phase extraction (SPE) in HPLC-NMR has dramatically enhanced the sensitivity of this technique by concentration of the analytes in a small-volume NMR flow cell and by increasing the amount of the analyte by multiple peak trapping. In this study, the potential of HPLC-DAD-SPE-NMR hyphenation was demonstrated by structure determination of complex constituents of flower, leaf, root, and stem extracts of an African medicinal plant Kanahia laniflora. The technique was shown to allow acquisition of high-quality homo- and heteronuclear 2D NMR data following analytical-scale HPLC separation of extract constituents. Four flavonol glycosides [kaempferol 3-O-(6-O-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside; kaempferol 3-O-(2,6-di-O-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside; quercetin 3-O-(2,6-di-O-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside (rutin); and isorhamnetin, 3-O-(6-O-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside] and three 5alpha-cardenolides [coroglaucigenin 3-O-6-deoxy-beta-d-allopyranoside; coroglaucigenin 3-O-(4-O-beta-d-glucopyranosyl)-6-deoxy-beta-d-glucopyranoside; 3'-O-acetyl-3'-epiafroside] were identified, with complete assignments of 1H and 13C resonances based on HSQC and HMBC spectra whenever required. Confirmation of the structures was provided by HPLC-MS data. The HPLC-DAD-SPE-NMR technique therefore speeds up the dereplication of complex mixtures of natural origin significantly, by characterization of individual extract components prior to preparative isolation work.

  16. Carbon-13 NMR of flavinoids

    International Nuclear Information System (INIS)

    Agrawal, P.K.

    1989-01-01

    The present book has been written with the objective of introducing the organic chemists with the conceptual and experimental basis required for interpretation of 13 C NMR spectra of a flavonoid and to a discussion of general usefulness of the technique in solving flavonoid structural problem. After a brief general introduction to the essential aspects of flavonoids and 13 C NMR spectroscopy, considerable emphasis has been placed in chapter 2 on the various experimental methods and the interpretation of spectral details which enable individual resonance lines to be associated with the appropriate carbons in a molecule. The whole bulk of the literature, published on 13 C NMR of flavonoids in the major journals upto 1986 alongwith some recent references of 1987 has been classified in several categories such as: flavonoids, isflavonoids, other flavonoids, flavonoid glycosides, chalconoids and flavanoids. Each category constitutes a chapter. Finally the last chapter is devoted largely to a discussion for the differentiation of various categories and subcategories of flavonoids and for the establishment of aromatic substitution pattern in these compounds. It should be emphasized that the book is a data book and only concerned with the actual analysis of 13 C NMR spectra, thus a reasonable familiarity with basic instrumentation of 13 C NMR and general pattern of nuclear chemical shifts has been assumed. (author). refs.; figs.; tabs

  17. TG/DTG, FT-ICR Mass Spectrometry, and NMR Spectroscopy Study of Heavy Fuel Oil

    KAUST Repository

    Elbaz, Ayman M.

    2015-11-12

    There is an increasing interest in the comprehensive study of heavy fuel oil (HFO) due to its growing use in furnaces, boilers, marines, and recently in gas turbines. In this work, the thermal combustion characteristics and chemical composition of HFO were investigated using a range of techniques. Thermogravimetric analysis (TGA) was conducted to study the nonisothermal HFO combustion behavior. Chemical characterization of HFO was accomplished using various standard methods in addition to direct infusion atmospheric pressure chemical ionization Fourier transform ion cyclotron resonance mass spectrometry (APCI-FTICR MS), high resolution 1H nuclear magnetic resonance (NMR), 13C NMR, and two-dimensional heteronuclear multiple bond correlation (HMBC) spectroscopy. By analyzing thermogravimetry and differential thermogravimetry (TG/DTG) results, three different reaction regions were identified in the combustion of HFO with air, specifically, low temperature oxidation region (LTO), fuel deposition (FD), and high temperature oxidation (HTO) region. At the high end of the LTO region, a mass transfer resistance (skin effect) was evident. Kinetic analysis in LTO and HTO regions was conducted using two different kinetic models to calculate the apparent activation energy. In both models, HTO activation energies are higher than those for LTO. The FT-ICR MS technique resolved thousands of aromatic and sulfur containing compounds in the HFO sample and provided compositional details for individual molecules of three major class species. The major classes of compounds included species with one sulfur atom (S1), with two sulfur atoms (S2), and purely hydrocarbons (HC). The DBE (double bond equivalent) abundance plots established for S1 and HC provided additional information on their distributions in the HFO sample. The 1H NMR and 13C NMR results revealed that nearly 59% of the 1H nuclei were distributed as paraffinic CH2 and 5% were in aromatic groups. Nearly 21% of 13C nuclei were

  18. NMR investigation of coal extracts

    Energy Technology Data Exchange (ETDEWEB)

    Lang, I; Sebor, G [Ceskoslovenska Akademie Ved, Prague. Hornicky Ustav; Sebor, G Jr; Hajek, M; Mostecky, J [Vysoka Skola Chemicko-Technologicka, Prague (Czechoslovakia)

    1978-07-01

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

  19. Two-dimensional NMR spectrometry

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    This article is the second in a two-part series. In part one (ANALYTICAL CHEMISTRY, May 15) the authors discussed one-dimensional nuclear magnetic resonance (NMR) spectra and some relatively advanced nuclear spin gymnastics experiments that provide a capability for selective sensitivity enhancements. In this article and overview and some applications of two-dimensional NMR experiments are presented. These powerful experiments are important complements to the one-dimensional experiments. As in the more sophisticated one-dimensional experiments, the two-dimensional experiments involve three distinct time periods: a preparation period, t 0 ; an evolution period, t 1 ; and a detection period, t 2

  20. Solid state NMR of materials

    Energy Technology Data Exchange (ETDEWEB)

    Taylor, Sharon A; Ferguson, David B; Haw, James F [Texas A and M Univ., College Station, TX (United States). Dept. of Chemistry

    1994-12-31

    In situ NMR experiments are studied, including probe of several structures such as the structures of the organic adsorbates, Broensted acid sites, other nuclei associated with active sites, and other framework sites. The authors report that in the absence of high concentrations of paramagnetic sites or metal particles, high resolution MAS spectra are relatively easy to obtain and interpret. It is also concluded that NMR can measure spatial distributions and rates of diffusion; and are able to characterize equilibrium structures and the frequencies and amplitudes of molecular motion

  1. Push-through Direction Injectin NMR Automation

    Science.gov (United States)

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

  2. Stereoselective and stereospecific effects in the formation of heteronuclear tartrate complexes of 3d- and 4f-elements from proton magnetic relaxation data

    International Nuclear Information System (INIS)

    Sal'nikov, Yu.I.; Chevela, V.V.

    1987-01-01

    A new approach to identification of stereoselective and stereospecific effects in the formation of heteronuclear tartrate complexes of 3d- and 4f-elements according to proton magnetic relaxation data is developed. At the first stage comparison of experimental dependences of the property measured (relaxation efficiency coefficient, Bjerrum function etc.) on the consentrational parameters is conducted. Their different course in systems with dH 4 L (d-tartaric acid) and dlH 4 L (dl-tartaric acid) points out to the presence of stereoeffects. Then, using mathematical simulation the most true stoichiometry of complex particles is determined as well as optimized values of their stability constants and intensity factors. The method is used when investigating the following systems: Fe 3+ -dH 4 L(dlH 4 L), Ln 3+ -dH 4 L(dlH 4 L), Fe 3+ -Ln 3+ -dH 4 L(dlH 4 L)(Ln 3+ -Gd 3+ , Ho 3+ , Er 3+ , Tm 3+ )

  3. Fourier transform n.m.r. spectroscopy

    International Nuclear Information System (INIS)

    Shaw, D.

    1976-01-01

    This book is orientated to techniques rather than applications. The basic theory of n.m.r. is dealt with in a unified approach to the Fourier theory. The middle section of the book concentrates on the practical aspects of Fourier n.m.r., both instrumental and experimental. The final chapters briefly cover general application of n.m.r., but concentrate strongly on those areas where Fourier n.m.r. can give information which is not available by conventional techniques

  4. NMR investigations of molecular dynamics

    Science.gov (United States)

    Palmer, Arthur

    2011-03-01

    NMR spectroscopy is a powerful experimental approach for characterizing protein conformational dynamics on multiple time scales. The insights obtained from NMR studies are complemented and by molecular dynamics (MD) simulations, which provide full atomistic details of protein dynamics. Homologous mesophilic (E. coli) and thermophilic (T. thermophilus) ribonuclease H (RNase H) enzymes serve to illustrate how changes in protein sequence and structure that affect conformational dynamic processes can be monitored and characterized by joint analysis of NMR spectroscopy and MD simulations. A Gly residue inserted within a putative hinge between helices B and C is conserved among thermophilic RNases H, but absent in mesophilic RNases H. Experimental spin relaxation measurements show that the dynamic properties of T. thermophilus RNase H are recapitulated in E. coli RNase H by insertion of a Gly residue between helices B and C. Additional specific intramolecular interactions that modulate backbone and sidechain dynamical properties of the Gly-rich loop and of the conserved Trp residue flanking the Gly insertion site have been identified using MD simulations and subsequently confirmed by NMR spin relaxation measurements. These results emphasize the importance of hydrogen bonds and local steric interactions in restricting conformational fluctuations, and the absence of such interactions in allowing conformational adaptation to substrate binding.

  5. PSYCHE Pure Shift NMR Spectroscopy.

    Science.gov (United States)

    Foroozandeh, Mohammadali; Morris, Gareth; Nilsson, Mathias

    2018-03-13

    Broadband homodecoupling techniques in NMR, also known as "pure shift" methods, aim to enhance spectral resolution by suppressing the effects of homonuclear coupling interactions to turn multiplet signals into singlets. Such techniques typically work by selecting a subset of "active" nuclear spins to observe, and selectively inverting the remaining, "passive", spins to reverse the effects of coupling. Pure Shift Yielded by Chirp Excitation (PSYCHE) is one such method; it is relatively recent, but has already been successfully implemented in a range of different NMR experiments. Paradoxically, PSYCHE is one of the trickiest of pure shift NMR techniques to understand but one of the easiest to use. Here we offer some insights into theoretical and practical aspects of the method, and into the effects and importance of the experimental parameters. Some recent improvements that enhance the spectral purity of PSYCHE spectra will be presented, and some experimental frameworks including examples in 1D and 2D NMR spectroscopy, for the implementation of PSYCHE will be introduced. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Comparison of primary tumour volumes delineated on four-dimensional computed tomography maximum intensity projection and 18F-fluorodeoxyglucose positron emission tomography computed tomography images of non-small cell lung cancer

    International Nuclear Information System (INIS)

    Duan, Yili; Li, Jianbin; Zhang, Yingjie; Wang, Wei; Fan, Tingyong; Shao, Qian; Xu, Min; Guo, Yanluan; Sun, Xiaorong; Shang, Dongping

    2015-01-01

    The study aims to compare the positional and volumetric differences of tumour volumes based on the maximum intensity projection (MIP) of four-dimensional CT (4DCT) and 18 F-fluorodexyglucose ( 18 F-FDG) positron emission tomography CT (PET/CT) images for the primary tumour of non-small cell lung cancer (NSCLC). Ten patients with NSCLC underwent 4DCT and 18 F-FDG PET/CT scans of the thorax on the same day. Internal gross target volumes (IGTVs) of the primary tumours were contoured on the MIP images of 4DCT to generate IGTV MIP . Gross target volumes (GTVs) based on PET (GTV PET ) were determined with nine different threshold methods using the auto-contouring function. The differences in the volume, position, matching index (MI) and degree of inclusion (DI) of the GTV PET and IGTV MIP were investigated. In volume terms, GTV PET2.0 and GTV PET20% approximated closely to IGTV MIP with mean volume ratio of 0.93 ± 0.45 and 1.06 ± 0.43, respectively. The best MI was between IGTV MIP and GTV PET20% (0.45 ± 0.23). The best DI of IGTV MIP in GTV PET was IGTV MIP in GTV PET20% (0.61 ± 0.26). In 3D PET images, the GTVPET contoured by standardised uptake value (SUV) 2.0 or 20% of maximal SUV (SUV max ) approximate closely to the IGTV MIP in target size, while the spatial mismatch is apparent between them. Therefore, neither of them could replace IGTV MIP in spatial position and form. The advent of 4D PET/CT may improve the accuracy of contouring the perimeter for moving targets.

  7. MO-DE-207A-08: Four-Dimensional Cone-Beam CT Iterative Reconstruction with Time-Ordered Chain Graph Model for Non-Periodic Organ Motion and Deformation

    Energy Technology Data Exchange (ETDEWEB)

    Nakano, M; Haga, A; Hanaoka, S; Nakagawa, K [The University of Tokyo Hospital, Bunkyo-ku, Tokyo (Japan); Kotoku, J [Teikyo University, Itabashi-ku, Tokyo (Japan); Magome, T [Komazawa University, Setagaya-ku, Tokyo (Japan); Masutani, Y [Hiroshima-City University, Hiroshima, Hiroshima (Japan)

    2016-06-15

    Purpose: The purpose of this study is to propose a new concept of four-dimensional (4D) cone-beam CT (CBCT) reconstruction for non-periodic organ motion using the Time-ordered Chain Graph Model (TCGM), and to compare the reconstructed results with the previously proposed methods, the total variation-based compressed sensing (TVCS) and prior-image constrained compressed sensing (PICCS). Methods: CBCT reconstruction method introduced in this study consisted of maximum a posteriori (MAP) iterative reconstruction combined with a regularization term derived from a concept of TCGM, which includes a constraint coming from the images of neighbouring time-phases. The time-ordered image series were concurrently reconstructed in the MAP iterative reconstruction framework. Angular range of projections for each time-phase was 90 degrees for TCGM and PICCS, and 200 degrees for TVCS. Two kinds of projection data, an elliptic-cylindrical digital phantom data and two clinical patients’ data, were used for reconstruction. The digital phantom contained an air sphere moving 3 cm along longitudinal axis, and temporal resolution of each method was evaluated by measuring the penumbral width of reconstructed moving air sphere. The clinical feasibility of non-periodic time-ordered 4D CBCT reconstruction was also examined using projection data of prostate cancer patients. Results: The results of reconstructed digital phantom shows that the penumbral widths of TCGM yielded the narrowest result; PICCS and TCGM were 10.6% and 17.4% narrower than that of TVCS, respectively. This suggests that the TCGM has the better temporal resolution than the others. Patients’ CBCT projection data were also reconstructed and all three reconstructed results showed motion of rectal gas and stool. The result of TCGM provided visually clearer and less blurring images. Conclusion: The present study demonstrates that the new concept for 4D CBCT reconstruction, TCGM, combined with MAP iterative reconstruction

  8. Quantification of the kV X-ray imaging dose during real-time tumor tracking and from three- and four-dimensional cone-beam computed tomography in lung cancer patients using a Monte Carlo simulation.

    Science.gov (United States)

    Nakamura, Mitsuhiro; Ishihara, Yoshitomo; Matsuo, Yukinori; Iizuka, Yusuke; Ueki, Nami; Iramina, Hiraku; Hirashima, Hideaki; Mizowaki, Takashi

    2018-03-01

    Knowledge of the imaging doses delivered to patients and accurate dosimetry of the radiation to organs from various imaging procedures is becoming increasingly important for clinicians. The purposes of this study were to calculate imaging doses delivered to the organs of lung cancer patients during real-time tumor tracking (RTTT) with three-dimensional (3D), and four-dimensional (4D) cone-beam computed tomography (CBCT), using Monte Carlo techniques to simulate kV X-ray dose distributions delivered using the Vero4DRT. Imaging doses from RTTT, 3D-CBCT and 4D-CBCT were calculated with the planning CT images for nine lung cancer patients who underwent stereotactic body radiotherapy (SBRT) with RTTT. With RTTT, imaging doses from correlation modeling and from monitoring of imaging during beam delivery were calculated. With CBCT, doses from 3D-CBCT and 4D-CBCT were also simulated. The doses covering 2-cc volumes (D2cc) in correlation modeling were up to 9.3 cGy for soft tissues and 48.4 cGy for bone. The values from correlation modeling and monitoring were up to 11.0 cGy for soft tissues and 59.8 cGy for bone. Imaging doses in correlation modeling were larger with RTTT. On a single 4D-CBCT, the skin and bone D2cc values were in the ranges of 7.4-10.5 cGy and 33.5-58.1 cGy, respectively. The D2cc from 4D-CBCT was approximately double that from 3D-CBCT. Clinicians should Figure that the imaging dose increases the cumulative doses to organs.

  9. Application of amino acid type-specific 1H- and 14N-labeling in a 2H-, 15N-labeled background to a 47 kDa homodimer: Potential for NMR structure determination of large proteins

    International Nuclear Information System (INIS)

    Kelly, Mark J.S.; Krieger, Cornelia; Ball, Linda J.; Yu Yihua; Richter, Gerald; Schmieder, Peter; Bacher, Adelbert; Oschkinat, Hartmut

    1999-01-01

    NMR investigations of larger macromolecules (>20 kDa) are severely hindered by rapid 1H and 13C transverse relaxation. Replacement of non-exchangeable protons with deuterium removes many efficient 1H-1H and 1H-13C relaxation pathways. The main disadvantage of deuteration is that many of the protons which would normally be the source of NOE-based distance restraints are removed. We report the development of a novel labeling strategy which is based on specific protonation and 14N-labeling of the residues phenylalanine, tyrosine, threonine, isoleucine and valine in a fully deuterated, 15N-labeled background. This allows the application of heteronuclear half-filters, 15N-editing and 1H-TOCSY experiments to select for particular magnetization transfer pathways. Results from investigations of a 47 kDa dimeric protein labeled in this way demonstrated that the method provides useful information for the structure determination of large proteins

  10. High resolution NMR theory and chemical applications

    CERN Document Server

    Becker, Edwin D

    1999-01-01

    High Resolution NMR provides a broad treatment of the principles and theory of nuclear magnetic resonance (NMR) as it is used in the chemical sciences. It is written at an "intermediate" level, with mathematics used to augment, rather than replace, clear verbal descriptions of the phenomena. The book is intended to allow a graduate student, advanced undergraduate, or researcher to understand NMR at a fundamental level, and to see illustrations of the applications of NMR to the determination of the structure of small organic molecules and macromolecules, including proteins. Emphasis is on the study of NMR in liquids, but the treatment also includes high resolution NMR in the solid state and the principles of NMR imaging and localized spectroscopy. Careful attention is given to developing and interrelating four approaches - steady state energy levels, the rotating vector picture, the density matrix, and the product operator formalism. The presentation is based on the assumption that the reader has an acquaintan...

  11. Segmental isotope labeling of proteins for NMR structural study using a protein S tag for higher expression and solubility

    International Nuclear Information System (INIS)

    Kobayashi, Hiroshi; Swapna, G. V. T.; Wu, Kuen-Phon; Afinogenova, Yuliya; Conover, Kenith; Mao, Binchen; Montelione, Gaetano T.; Inouye, Masayori

    2012-01-01

    A common obstacle to NMR studies of proteins is sample preparation. In many cases, proteins targeted for NMR studies are poorly expressed and/or expressed in insoluble forms. Here, we describe a novel approach to overcome these problems. In the protein S tag-intein (PSTI) technology, two tandem 92-residue N-terminal domains of protein S (PrS 2 ) from Myxococcus xanthus is fused at the N-terminal end of a protein to enhance its expression and solubility. Using intein technology, the isotope-labeled PrS 2 -tag is replaced with non-isotope labeled PrS 2 -tag, silencing the NMR signals from PrS 2 -tag in isotope-filtered 1 H-detected NMR experiments. This method was applied to the E. coli ribosome binding factor A (RbfA), which aggregates and precipitates in the absence of a solubilization tag unless the C-terminal 25-residue segment is deleted (RbfAΔ25). Using the PrS 2 -tag, full-length well-behaved RbfA samples could be successfully prepared for NMR studies. PrS 2 (non-labeled)-tagged RbfA (isotope-labeled) was produced with the use of the intein approach. The well-resolved TROSY-HSQC spectrum of full-length PrS 2 -tagged RbfA superimposes with the TROSY-HSQC spectrum of RbfAΔ25, indicating that PrS 2 -tag does not affect the structure of the protein to which it is fused. Using a smaller PrS-tag, consisting of a single N-terminal domain of protein S, triple resonance experiments were performed, and most of the backbone 1 H, 15 N and 13 C resonance assignments for full-length E. coli RbfA were determined. Analysis of these chemical shift data with the Chemical Shift Index and heteronuclear 1 H– 15 N NOE measurements reveal the dynamic nature of the C-terminal segment of the full-length RbfA protein, which could not be inferred using the truncated RbfAΔ25 construct. CS-Rosetta calculations also demonstrate that the core structure of full-length RbfA is similar to that of the RbfAΔ25 construct.

  12. PVT Degradation Studies: NMR Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Herman M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Kouzes, Richard T. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-06-06

    Under certain environmental conditions, polyvinyl toluene (PVT) plastic scintillator has been observed to undergo internal fogging. Nuclear magnetic resonance spectroscopy has been used to elucidate the state of water inside the PVT. The deuterium NMR results show that water absorbed by PVT under warm, humid conditions enters several distinct environments, and when the PVT is transferred from incubation to ambient temperature and humidity the water is lost on a time scale of a few hours from these samples. Most of the deuterium NMR peaks can be assigned to bulk liquid water, but almost 35% of the detected signal intensity is contained in a resonance that resembles spectra of water contained in nanometer-scale pores in mesoporous carbon.

  13. NMR imaging of human atherosclerosis

    International Nuclear Information System (INIS)

    Toussaint, J.F.

    1995-01-01

    Diagnosis and prognosis of atherosclerosis can no longer be evaluated with morphological parameters only. A description of atherosclerotic plaque composition is necessary to study the mechanisms of plaque rupture, which depends on collagenous cap and lipid core thicknesses. NMR, as a biochemical imaging technique, allows visualization of these components using T1 contrast (mobile lipids), T2 contrast (cap vs. core), spin density (calcifications), diffusion imaging, 1H and 13C spectroscopy. Today, these imaging sequences allow to study in vitro the effects of interventional techniques such as angioplasty or atherectomy. Clinical investigations begin, which will attempt to develop in vivo microscopy and test the ability of NMR to predict plaque rupture. (author). 13 refs., 7 figs

  14. Simultaneous acquisition of 2D and 3D solid-state NMR experiments for sequential assignment of oriented membrane protein samples

    Energy Technology Data Exchange (ETDEWEB)

    Gopinath, T. [University of Minnesota, Department of Biochemistry, Molecular Biology, and Biophysics (United States); Mote, Kaustubh R. [University of Minnesota, Department of Chemistry (United States); Veglia, Gianluigi, E-mail: vegli001@umn.edu [University of Minnesota, Department of Biochemistry, Molecular Biology, and Biophysics (United States)

    2015-05-15

    We present a new method called DAISY (Dual Acquisition orIented ssNMR spectroScopY) for the simultaneous acquisition of 2D and 3D oriented solid-state NMR experiments for membrane proteins reconstituted in mechanically or magnetically aligned lipid bilayers. DAISY utilizes dual acquisition of sine and cosine dipolar or chemical shift coherences and long living {sup 15}N longitudinal polarization to obtain two multi-dimensional spectra, simultaneously. In these new experiments, the first acquisition gives the polarization inversion spin exchange at the magic angle (PISEMA) or heteronuclear correlation (HETCOR) spectra, the second acquisition gives PISEMA-mixing or HETCOR-mixing spectra, where the mixing element enables inter-residue correlations through {sup 15}N–{sup 15}N homonuclear polarization transfer. The analysis of the two 2D spectra (first and second acquisitions) enables one to distinguish {sup 15}N–{sup 15}N inter-residue correlations for sequential assignment of membrane proteins. DAISY can be implemented in 3D experiments that include the polarization inversion spin exchange at magic angle via I spin coherence (PISEMAI) sequence, as we show for the simultaneous acquisition of 3D PISEMAI–HETCOR and 3D PISEMAI–HETCOR-mixing experiments.

  15. Simultaneous acquisition of 2D and 3D solid-state NMR experiments for sequential assignment of oriented membrane protein samples.

    Science.gov (United States)

    Gopinath, T; Mote, Kaustubh R; Veglia, Gianluigi

    2015-05-01

    We present a new method called DAISY (Dual Acquisition orIented ssNMR spectroScopY) for the simultaneous acquisition of 2D and 3D oriented solid-state NMR experiments for membrane proteins reconstituted in mechanically or magnetically aligned lipid bilayers. DAISY utilizes dual acquisition of sine and cosine dipolar or chemical shift coherences and long living (15)N longitudinal polarization to obtain two multi-dimensional spectra, simultaneously. In these new experiments, the first acquisition gives the polarization inversion spin exchange at the magic angle (PISEMA) or heteronuclear correlation (HETCOR) spectra, the second acquisition gives PISEMA-mixing or HETCOR-mixing spectra, where the mixing element enables inter-residue correlations through (15)N-(15)N homonuclear polarization transfer. The analysis of the two 2D spectra (first and second acquisitions) enables one to distinguish (15)N-(15)N inter-residue correlations for sequential assignment of membrane proteins. DAISY can be implemented in 3D experiments that include the polarization inversion spin exchange at magic angle via I spin coherence (PISEMAI) sequence, as we show for the simultaneous acquisition of 3D PISEMAI-HETCOR and 3D PISEMAI-HETCOR-mixing experiments.

  16. Simplifying the complex 1H NMR spectra of fluorine-substituted benzamides by spin system filtering and spin-state selection: multiple-quantum-single-quantum correlation.

    Science.gov (United States)

    Baishya, Bikash; Reddy, G N Manjunatha; Prabhu, Uday Ramesh; Row, T N Guru; Suryaprakash, N

    2008-10-23

    The proton NMR spectra of fluorine-substituted benzamides are very complex (Figure 1) due to severe overlap of (1)H resonances from the two aromatic rings, in addition to several short and long-range scalar couplings experienced by each proton. With no detectable scalar couplings between the inter-ring spins, the (1)H NMR spectra can be construed as an overlap of spectra from two independent phenyl rings. In the present study we demonstrate that it is possible to separate the individual spectrum for each aromatic ring by spin system filtering employing the multiple-quantum-single-quantum correlation methodology. Furthermore, the two spin states of fluorine are utilized to simplify the spectrum corresponding to each phenyl ring by the spin-state selection. The demonstrated technique reduces spectral complexity by a factor of 4, in addition to permitting the determination of long-range couplings of less than 0.2 Hz and the relative signs of heteronuclear couplings. The technique also aids the judicious choice of the spin-selective double-quantum-single-quantum J-resolved experiment to determine the long-range homonuclear couplings of smaller magnitudes.

  17. Simultaneous acquisition of 2D and 3D solid-state NMR experiments for sequential assignment of oriented membrane protein samples

    International Nuclear Information System (INIS)

    Gopinath, T.; Mote, Kaustubh R.; Veglia, Gianluigi

    2015-01-01

    We present a new method called DAISY (Dual Acquisition orIented ssNMR spectroScopY) for the simultaneous acquisition of 2D and 3D oriented solid-state NMR experiments for membrane proteins reconstituted in mechanically or magnetically aligned lipid bilayers. DAISY utilizes dual acquisition of sine and cosine dipolar or chemical shift coherences and long living 15 N longitudinal polarization to obtain two multi-dimensional spectra, simultaneously. In these new experiments, the first acquisition gives the polarization inversion spin exchange at the magic angle (PISEMA) or heteronuclear correlation (HETCOR) spectra, the second acquisition gives PISEMA-mixing or HETCOR-mixing spectra, where the mixing element enables inter-residue correlations through 15 N– 15 N homonuclear polarization transfer. The analysis of the two 2D spectra (first and second acquisitions) enables one to distinguish 15 N– 15 N inter-residue correlations for sequential assignment of membrane proteins. DAISY can be implemented in 3D experiments that include the polarization inversion spin exchange at magic angle via I spin coherence (PISEMAI) sequence, as we show for the simultaneous acquisition of 3D PISEMAI–HETCOR and 3D PISEMAI–HETCOR-mixing experiments

  18. Structural characterization of chemical warfare agent degradation products in decontamination solutions with proton band-selective (1)H-(31)P NMR spectroscopy.

    Science.gov (United States)

    Koskela, Harri; Hakala, Ullastiina; Vanninen, Paula

    2010-06-15

    Decontamination solutions, which are usually composed of strong alkaline chemicals, are used for efficient detoxification of chemical warfare agents (CWAs). The analysis of CWA degradation products directly in decontamination solutions is challenging due to the nature of the matrix. Furthermore, occasionally an unforeseen degradation pathway can result in degradation products which could be eluded to in standard analyses. Here, we present the results of the application of proton band-selective (1)H-(31)P NMR spectroscopy, i.e., band-selective 1D (1)H-(31)P heteronuclear single quantum coherence (HSQC) and band-selective 2D (1)H-(31)P HSQC-total correlation spectroscopy (TOCSY), for ester side chain characterization of organophosphorus nerve agent degradation products in decontamination solutions. The viability of the approach is demonstrated with a test mixture of typical degradation products of nerve agents sarin, soman, and VX. The proton band-selective (1)H-(31)P NMR spectroscopy is also applied in characterization of unusual degradation products of VX in GDS 2000 solution.

  19. High resolution NMR in zeolites

    Energy Technology Data Exchange (ETDEWEB)

    Diaz, Anix [INTEVEP, Filial de Petroleos de Venezuela, SA, Caracas (Venezuela). Dept. de Analisis y Evalucion

    1992-12-31

    In this work {sup 29} Si and {sup 27} Al NMR spectroscopy was used to study various types of zeolites. The corresponding spectra were used to measure the Si/Al ratios, to follow chemical modifications induced by acid and hydrothermal treatments, to determine non-equivalent crystallographic sites in highly dealuminated mordenites, and to detect modifications of faujasites due to the insertion of titanium atoms in the lattice. (author) 7 refs., 7 figs., 2 tabs.

  20. High resolution NMR in zeolites

    International Nuclear Information System (INIS)

    Diaz, Anix

    1991-01-01

    In this work 29 Si and 27 Al NMR spectroscopy was used to study various types of zeolites. The corresponding spectra were used to measure the Si/Al ratios, to follow chemical modifications induced by acid and hydrothermal treatments, to determine non-equivalent crystallographic sites in highly dealuminated mordenites, and to detect modifications of faujasites due to the insertion of titanium atoms in the lattice. (author)

  1. Geometrical differences in target volumes based on 18F-fluorodeoxyglucose positron emission tomography/computed tomography and four-dimensional computed tomography maximum intensity projection images of primary thoracic esophageal cancer.

    Science.gov (United States)

    Guo, Y; Li, J; Wang, W; Zhang, Y; Wang, J; Duan, Y; Shang, D; Fu, Z

    2014-01-01

    The objective of the study was to compare geometrical differences of target volumes based on four-dimensional computed tomography (4DCT) maximum intensity projection (MIP) and 18F-fluorodeoxyglucose positron emission tomography/computed tomography (18F-FDG PET/CT) images of primary thoracic esophageal cancer for radiation treatment. Twenty-one patients with thoracic esophageal cancer sequentially underwent contrast-enhanced three-dimensional computed tomography (3DCT), 4DCT, and 18F-FDG PET/CT thoracic simulation scans during normal free breathing. The internal gross target volume defined as IGTVMIP was obtained by contouring on MIP images. The gross target volumes based on PET/CT images (GTVPET ) were determined with nine different standardized uptake value (SUV) thresholds and manual contouring: SUV≥2.0, 2.5, 3.0, 3.5 (SUVn); ≥20%, 25%, 30%, 35%, 40% of the maximum (percentages of SUVmax, SUVn%). The differences in volume ratio (VR), conformity index (CI), and degree of inclusion (DI) between IGTVMIP and GTVPET were investigated. The mean centroid distance between GTVPET and IGTVMIP ranged from 4.98 mm to 6.53 mm. The VR ranged from 0.37 to 1.34, being significantly (P<0.05) closest to 1 at SUV2.5 (0.94), SUV20% (1.07), or manual contouring (1.10). The mean CI ranged from 0.34 to 0.58, being significantly closest to 1 (P<0.05) at SUV2.0 (0.55), SUV2.5 (0.56), SUV20% (0.56), SUV25% (0.53), or manual contouring (0.58). The mean DI of GTVPET in IGTVMIP ranged from 0.61 to 0.91, and the mean DI of IGTVMIP in GTVPET ranged from 0.34 to 0.86. The SUV threshold setting of SUV2.5, SUV20% or manual contouring yields the best tumor VR and CI with internal-gross target volume contoured on MIP of 4DCT dataset, but 3DPET/CT and 4DCT MIP could not replace each other for motion encompassing target volume delineation for radiation treatment. © 2014 International Society for Diseases of the Esophagus.

  2. SU-G-JeP4-06: Evaluation of Interfractional and Intrafractional Tumor Motion in Stereotactic Liver Radiotherapy, Based On Four-Dimensional Cone-Beam Computed Tomography Using Fiducial Markers

    International Nuclear Information System (INIS)

    Shimohigashi, Y; Araki, F; Toya, R; Maruyama, M; Nakaguchi, Y

    2016-01-01

    Purpose: The purpose of this study was to evaluate the interfractional and intrafractional motion of liver tumors in stereotactic body radiation therapy (SBRT), based on four-dimensional cone-beam computed tomography using fiducial markers. (4D-CBCT). Methods: Seven patients with liver tumors were treated by SBRT with abdominal compression (AC) in five fractions with image guidance based on 4D-CBCT. The 4D-CBCT studies were performed to determine the individualized internal margin for the planning simulation. The interfractional and intrafractional changes of liver tumor motion for all patients was measured, based on the planning simulation 4D-CBCT, pre-SBRT 4D-CBCT, and post-SBRT 4D-CBCT. The interfractional motion change was calculated from the difference in liver tumor amplitude on pre-SBRT 4D-CBCT relative to that of the planning simulation 4D-CBCT for each fraction. The intrafractional motion change was calculated from the difference between the liver tumor amplitudes of the pre- and post-SBRT 4D-CBCT for each fraction. Significant interfractional and intrafractional changes in liver tumor motion were defined as a change ≥3 mm. Statistical analysis was performed using the Pearson correlation. Results: The values of the mean amplitude of liver tumor, as indicated by planning simulation 4D-CBCT, were 1.6 ± 0.8 mm, 1.6 ± 0.9 mm, and 4.9 ± 2.2 mm in the left-right (LR), anterior-posterior (AP), and superior-inferior (SI) directions, respectively. Pearson correlation coefficients between the liver tumor amplitudes, based on planning simulation 4D-CBCT, and pre-SBRT 4D-CBCT during fraction treatment in the LR, AP, and SI directions were 0.6, 0.7, and 0.8, respectively. Interfractional and intrafractional motion changes of ≥3 mm occurred in 23% and 3% of treatment fractions, respectively. Conclusion: The interfractional and intrafractional changes of liver tumor motion were small in most patients who received liver SBRT with AC. In addition, planning

  3. SU-G-JeP4-06: Evaluation of Interfractional and Intrafractional Tumor Motion in Stereotactic Liver Radiotherapy, Based On Four-Dimensional Cone-Beam Computed Tomography Using Fiducial Markers

    Energy Technology Data Exchange (ETDEWEB)

    Shimohigashi, Y [Department of Radiological Technology, Kumamoto University Hospital, Department of Graduate School of Health Sciences, Kumamoto University (Japan); Araki, F [Department of Health Sciences, Kumamoto University (Japan); Toya, R [Department of Radiation Oncology, Kumamoto University Hospital (Japan); Department of Human Oncology, University of Wisconsin School of Medicine and Public Health (United States); Maruyama, M; Nakaguchi, Y [Department of Radiological Technology, Kumamoto University Hospital (Japan)

    2016-06-15

    Purpose: The purpose of this study was to evaluate the interfractional and intrafractional motion of liver tumors in stereotactic body radiation therapy (SBRT), based on four-dimensional cone-beam computed tomography using fiducial markers. (4D-CBCT). Methods: Seven patients with liver tumors were treated by SBRT with abdominal compression (AC) in five fractions with image guidance based on 4D-CBCT. The 4D-CBCT studies were performed to determine the individualized internal margin for the planning simulation. The interfractional and intrafractional changes of liver tumor motion for all patients was measured, based on the planning simulation 4D-CBCT, pre-SBRT 4D-CBCT, and post-SBRT 4D-CBCT. The interfractional motion change was calculated from the difference in liver tumor amplitude on pre-SBRT 4D-CBCT relative to that of the planning simulation 4D-CBCT for each fraction. The intrafractional motion change was calculated from the difference between the liver tumor amplitudes of the pre- and post-SBRT 4D-CBCT for each fraction. Significant interfractional and intrafractional changes in liver tumor motion were defined as a change ≥3 mm. Statistical analysis was performed using the Pearson correlation. Results: The values of the mean amplitude of liver tumor, as indicated by planning simulation 4D-CBCT, were 1.6 ± 0.8 mm, 1.6 ± 0.9 mm, and 4.9 ± 2.2 mm in the left-right (LR), anterior-posterior (AP), and superior-inferior (SI) directions, respectively. Pearson correlation coefficients between the liver tumor amplitudes, based on planning simulation 4D-CBCT, and pre-SBRT 4D-CBCT during fraction treatment in the LR, AP, and SI directions were 0.6, 0.7, and 0.8, respectively. Interfractional and intrafractional motion changes of ≥3 mm occurred in 23% and 3% of treatment fractions, respectively. Conclusion: The interfractional and intrafractional changes of liver tumor motion were small in most patients who received liver SBRT with AC. In addition, planning

  4. Detecting depressive and anxiety disorders in distressed patients in primary care; comparative diagnostic accuracy of the Four-Dimensional Symptom Questionnaire (4DSQ and the Hospital Anxiety and Depression Scale (HADS

    Directory of Open Access Journals (Sweden)

    Verhaak Peter FM

    2009-08-01

    Full Text Available Abstract Background Depressive and anxiety disorders often go unrecognized in distressed primary care patients, despite the overtly psychosocial nature of their demand for help. This is especially problematic in more severe disorders needing specific treatment (e.g. antidepressant pharmacotherapy or specialized cognitive behavioural therapy. The use of a screening tool to detect (more severe depressive and anxiety disorders may be useful not to overlook such disorders. We examined the accuracy with which the Four-Dimensional Symptom Questionnaire (4DSQ and the Hospital Anxiety and Depression Scale (HADS are able to detect (more severe depressive and anxiety disorders in distressed patients, and which cut-off points should be used. Methods Seventy general practitioners (GPs included 295 patients on sick leave due to psychological problems. They excluded patients with recognized depressive or anxiety disorders. Patients completed the 4DSQ and HADS. Standardized diagnoses of DSM-IV defined depressive and anxiety disorders were established with the Composite International Diagnostic Interview (CIDI. Receiver Operating Characteristic (ROC analyses were performed to obtain sensitivity and specificity values for a range of scores, and area under the curve (AUC values as a measure of diagnostic accuracy. Results With respect to the detection of any depressive or anxiety disorder (180 patients, 61%, the 4DSQ and HADS scales yielded comparable results with AUC values between 0.745 and 0.815. Also with respect to the detection of moderate or severe depressive disorder, the 4DSQ and HADS depression scales performed comparably (AUC 0.780 and 0.739, p 0.165. With respect to the detection of panic disorder, agoraphobia and social phobia, the 4DSQ anxiety scale performed significantly better than the HADS anxiety scale (AUC 0.852 versus 0.757, p 0.001. The recommended cut-off points of both HADS scales appeared to be too low while those of the 4DSQ anxiety

  5. Preoperative assessment of pleural adhesion by Four-Dimensional Ultra-Low-Dose Computed Tomography (4D-ULDCT) with Adaptive Iterative Dose Reduction using Three-Dimensional processing (AIDR-3D).

    Science.gov (United States)

    Hashimoto, Masayuki; Nagatani, Yukihiro; Oshio, Yasuhiko; Nitta, Norihisa; Yamashiro, Tsuneo; Tsukagoshi, Shinsuke; Ushio, Noritoshi; Mayumi, Masayuki; Kimoto, Tatsuya; Igarashi, Tomoyuki; Yoshigoe, Makoto; Iwai, Kyohei; Tanaka, Koki; Sato, Shigetaka; Sonoda, Akinaga; Otani, Hideji; Murata, Kiyoshi; Hanaoka, Jun

    2018-01-01

    To assess the feasibility of Four-Dimensional Ultra-Low-Dose Computed Tomography (4D-ULDCT) for distinguishing pleural aspects with localized pleural adhesion (LPA) from those without. Twenty-seven patients underwent 4D-ULDCT during a single respiration with a 16cm-coverage of the body axis. The presence and severity of LPA was confirmed by their intraoperative thoracoscopic findings. A point on the pleura and a corresponding point on the outer edge of the costal bone were placed in identical axial planes at end-inspiration. The distance of the two points (PCD), traced by automatic tracking functions respectively, was calculated at each respiratory phase. The maximal and average change amounts in PCD (PCD MCA and PCD ACA ) were compared among 110 measurement points (MPs) without LPA, 16MPs with mild LPA and 10MPs with severe LPA in upper lung field cranial to the bronchial bifurcation (ULF), and 150MPs without LPA, 17MPs with mild LPA and 9MPs with severe LPA in lower lung field caudal to the bronchial bifurcation (LLF) using the Mann-Whitney U test. In the LLF, PCD ACA as well as PCD MCA demonstrated a significant difference among non-LPA, mild LPA and severe LPA (18.1±9.2, 12.3±6.2 and 5.0±3.3mm) (p<0.05). Also in the ULF, PCD ACA showed a significant difference among three conditions (9.2±5.5, 5.7±2.8 and 2.2±0.4mm, respectively) (p<0.05), whereas PCD MCA for mild LPA was similar to that for non-LPA (12.3±5.9 and 17.5±11.0mm). Four D-ULDCT could be a useful non-invasive preoperative assessment modality for the detection of the presence or severity of LPA. Copyright © 2017 Elsevier B.V. All rights reserved.

  6. Detecting depressive and anxiety disorders in distressed patients in primary care; comparative diagnostic accuracy of the Four-Dimensional Symptom Questionnaire (4DSQ) and the Hospital Anxiety and Depression Scale (HADS).

    Science.gov (United States)

    Terluin, Berend; Brouwers, Evelien P M; van Marwijk, Harm W J; Verhaak, Peter F M; van der Horst, Henriëtte E

    2009-08-23

    Depressive and anxiety disorders often go unrecognized in distressed primary care patients, despite the overtly psychosocial nature of their demand for help. This is especially problematic in more severe disorders needing specific treatment (e.g. antidepressant pharmacotherapy or specialized cognitive behavioural therapy). The use of a screening tool to detect (more severe) depressive and anxiety disorders may be useful not to overlook such disorders. We examined the accuracy with which the Four-Dimensional Symptom Questionnaire (4DSQ) and the Hospital Anxiety and Depression Scale (HADS) are able to detect (more severe) depressive and anxiety disorders in distressed patients, and which cut-off points should be used. Seventy general practitioners (GPs) included 295 patients on sick leave due to psychological problems. They excluded patients with recognized depressive or anxiety disorders. Patients completed the 4DSQ and HADS. Standardized diagnoses of DSM-IV defined depressive and anxiety disorders were established with the Composite International Diagnostic Interview (CIDI). Receiver Operating Characteristic (ROC) analyses were performed to obtain sensitivity and specificity values for a range of scores, and area under the curve (AUC) values as a measure of diagnostic accuracy. With respect to the detection of any depressive or anxiety disorder (180 patients, 61%), the 4DSQ and HADS scales yielded comparable results with AUC values between 0.745 and 0.815. Also with respect to the detection of moderate or severe depressive disorder, the 4DSQ and HADS depression scales performed comparably (AUC 0.780 and 0.739, p 0.165). With respect to the detection of panic disorder, agoraphobia and social phobia, the 4DSQ anxiety scale performed significantly better than the HADS anxiety scale (AUC 0.852 versus 0.757, p 0.001). The recommended cut-off points of both HADS scales appeared to be too low while those of the 4DSQ anxiety scale appeared to be too high. In general

  7. Advanced NMR technology for bioscience and biotechnology

    Energy Technology Data Exchange (ETDEWEB)

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

    1998-11-01

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

  8. Solid-state NMR of inorganic semiconductors.

    Science.gov (United States)

    Yesinowski, James P

    2012-01-01

    Studies of inorganic semiconductors by solid-state NMR vary widely in terms of the nature of the samples investigated, the techniques employed to observe the NMR signal, and the types of information obtained. Compared with the NMR of diamagnetic non-semiconducting substances, important differences often result from the presence of electron or hole carriers that are the hallmark of semiconductors, and whose theoretical interpretation can be involved. This review aims to provide a broad perspective on the topic for the non-expert by providing: (1) a basic introduction to semiconductor physical concepts relevant to NMR, including common crystal structures and the various methods of making samples; (2) discussions of the NMR spin Hamiltonian, details of some of the NMR techniques and strategies used to make measurements and theoretically predict NMR parameters, and examples of how each of the terms in the Hamiltonian has provided useful information in bulk semiconductors; (3) a discussion of the additional considerations needed to interpret the NMR of nanoscale semiconductors, with selected examples. The area of semiconductor NMR is being revitalized by this interest in nanoscale semiconductors, the great improvements in NMR detection sensitivity and resolution that have occurred, and the current interest in optical pumping and spintronics-related studies. Promising directions for future research will be noted throughout.

  9. 1H and 15N resonance assignments of oxidized flavodoxin from Anacystis nidulans with 3D NMR

    International Nuclear Information System (INIS)

    Clubb, R.T.; Thanabal, V.; Wagner, G.; Osborne, C.

    1991-01-01

    Proton and nitrogen-15 sequence-specific nuclear magnetic resonance assignments have been determined for recombinant oxidized flavodoxin from Anacystis nidulans. Assignments were obtained by using 15 N- 1 H heteronuclear three-dimensional (3D) NMR spectroscopy on a uniformly nitrogen-15 enriched sample of the protein, pH 6.6, at 30C. For 165 residues, the backbone and a large fraction of the side-chain proton resonances have been assigned. Medium- and long-range NOE's have been used to characterize the secondary structure. In solution, flavodoxin consists of a five-stranded parallel β sheet involving residues 3-9, 31-37, 49-56, 81-89, 114-117, and 141-144. Medium-range NOE's indicate that presence of several helices. Several 15 N and 1 H resonances of the flavin mononucleotide (FMN) prosthetic group have been assigned. The FMN-binding site has been investigated by using polypeptide-FMN NOE's

  10. Two-dimensional 1H and 31P NMR spectra of a decamer oligodeoxyribonucleotide duplex and a quinoxaline ([MeCys3, MeCys7]TANDEM) drug duplex complex

    International Nuclear Information System (INIS)

    Powers, R.; Olsen, R.K.; Gorenstein, D.G.

    1989-01-01

    Assignment of the 1H and 31P NMR spectra of a decamer oligodeoxyribonucleotide duplex, d(CCCGATCGGG), and its quinoxaline ([MeCys3, MeCys7]TANDEM) drug duplex complex has been made by two-dimensional 1H-1H and heteronuclear 31P-1H correlated spectroscopy. The 31P chemical shifts of this 10 base pair oligonucleotide follow the general observation that the more internal the phosphate is located within the oligonucleotide sequence, the more upfield the 31P resonance occurs. While the 31P chemical shifts show sequence-specific variations, they also do not generally follow the Calladine rules previously demonstrated. 31P NMR also provides a convenient monitor of the phosphate ester backbone conformational changes upon binding of the drug to the duplex. Although the quinoxaline drug, [MeCys3, MeCys7]TANDEM, is generally expected to bind to duplex DNA by bis-intercalation, only small 31P chemical shift changes are observed upon binding the drug to duplex d(CCCGATCGGG). Additionally, only small perturbations in the 1H NMR and UV spectra are observed upon binding the drug to the decamer, although association of the drug stabilizes the duplex form relative to the other states. These results are consistent with a non-intercalative mode of association of the drug. Modeling and molecular mechanics energy minimization demonstrate that a novel structure in which the two quinoxaline rings of the drug binds in the minor groove of the duplex is possible

  11. Teaching NMR spectra analysis with nmr.cheminfo.org.

    Science.gov (United States)

    Patiny, Luc; Bolaños, Alejandro; Castillo, Andrés M; Bernal, Andrés; Wist, Julien

    2018-06-01

    Teaching spectra analysis and structure elucidation requires students to get trained on real problems. This involves solving exercises of increasing complexity and when necessary using computational tools. Although desktop software packages exist for this purpose, nmr.cheminfo.org platform offers students an online alternative. It provides a set of exercises and tools to help solving them. Only a small number of exercises are currently available, but contributors are invited to submit new ones and suggest new types of problems. Copyright © 2018 John Wiley & Sons, Ltd.

  12. Dynamic pulsed-field-gradient NMR

    CERN Document Server

    Sørland, Geir Humborstad

    2014-01-01

    Dealing with the basics, theory and applications of dynamic pulsed-field-gradient NMR NMR (PFG NMR), this book describes the essential theory behind diffusion in heterogeneous media that can be combined with NMR measurements to extract important information of the system being investigated. This information could be the surface to volume ratio, droplet size distribution in emulsions, brine profiles, fat content in food stuff, permeability/connectivity in porous materials and medical applications currently being developed. Besides theory and applications it will provide the readers with background knowledge on the experimental set-ups, and most important, deal with the pitfalls that are numerously present in work with PFG-NMR. How to analyze the NMR data and some important basic knowledge on the hardware will be explained, too.

  13. Probing membrane protein structure using water polarization transfer solid-state NMR.

    Science.gov (United States)

    Williams, Jonathan K; Hong, Mei

    2014-10-01

    Water plays an essential role in the structure and function of proteins, lipid membranes and other biological macromolecules. Solid-state NMR heteronuclear-detected (1)H polarization transfer from water to biomolecules is a versatile approach for studying water-protein, water-membrane, and water-carbohydrate interactions in biology. We review radiofrequency pulse sequences for measuring water polarization transfer to biomolecules, the mechanisms of polarization transfer, and the application of this method to various biological systems. Three polarization transfer mechanisms, chemical exchange, spin diffusion and NOE, manifest themselves at different temperatures, magic-angle-spinning frequencies, and pulse irradiations. Chemical exchange is ubiquitous in all systems examined so far, and spin diffusion plays the key role in polarization transfer within the macromolecule. Tightly bound water molecules with long residence times are rare in proteins at ambient temperature. The water polarization-transfer technique has been used to study the hydration of microcrystalline proteins, lipid membranes, and plant cell wall polysaccharides, and to derive atomic-resolution details of the kinetics and mechanism of ion conduction in channels and pumps. Using this approach, we have measured the water polarization transfer to the transmembrane domain of the influenza M2 protein to obtain information on the structure of this tetrameric proton channel. At short mixing times, the polarization transfer rates are site-specific and depend on the pH, labile protons, sidechain conformation, as well as the radial position of the residues in this four-helix bundle. Despite the multiple dependences, the initial transfer rates reflect the periodic nature of the residue positions from the water-filled pore, thus this technique provides a way of gleaning secondary structure information, helix tilt angle, and the oligomeric structure of membrane proteins. Copyright © 2014 Elsevier Inc. All

  14. An Inversion Recovery NMR Kinetics Experiment

    OpenAIRE

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

    2011-01-01

    A convenient laboratory experiment is described in which NMR magnetization transfer by inversion recovery is used to measure the kinetics and thermochemistry of amide bond rotation. The experiment utilizes Varian spectrometers with the VNMRJ 2.3 software, but can be easily adapted to any NMR platform. The procedures and sample data sets in this article will enable instructors to use inversion recovery as a laboratory activity in applied NMR classes and provide research students with a conveni...

  15. Recombinant proteins incorporating short non-native extensions may display increased aggregation propensity as detected by high resolution NMR spectroscopy

    International Nuclear Information System (INIS)

    Zanzoni, Serena; D’Onofrio, Mariapina; Molinari, Henriette; Assfalg, Michael

    2012-01-01

    Highlights: ► Bile acid binding proteins from different constructs retain structural integrity. ► NMR 15 N-T 1 relaxation data of BABPs show differences if LVPR extension is present. ► Deviations from a 15 N-T 1 /molecular-weight calibration curve indicate aggregation. -- Abstract: The use of a recombinant protein to investigate the function of the native molecule requires that the former be obtained with the same amino acid sequence as the template. However, in many cases few additional residues are artificially introduced for cloning or purification purposes, possibly resulting in altered physico-chemical properties that may escape routine characterization. For example, increased aggregation propensity without visible protein precipitation is hardly detected by most analytical techniques but its investigation may be of great importance for optimizing the yield of recombinant protein production in biotechnological and structural biology applications. In this work we show that bile acid binding proteins incorporating the common C-terminal LeuValProArg extension display different hydrodynamic properties from those of the corresponding molecules without such additional amino acids. The proteins were produced enriched in nitrogen-15 for analysis via heteronuclear NMR spectroscopy. Residue-specific spin relaxation rates were measured and related to rotational tumbling time and molecular size. While the native-like recombinant proteins show spin-relaxation rates in agreement with those expected for monomeric globular proteins of their mass, our data indicate the presence of larger adducts for samples of proteins with very short amino acid extensions. The used approach is proposed as a further screening method for the quality assessment of biotechnological protein products.

  16. Recombinant proteins incorporating short non-native extensions may display increased aggregation propensity as detected by high resolution NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Zanzoni, Serena; D' Onofrio, Mariapina; Molinari, Henriette [Department of Biotechnology, University of Verona, 37134 Verona (Italy); Assfalg, Michael, E-mail: michael.assfalg@univr.it [Department of Biotechnology, University of Verona, 37134 Verona (Italy)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer Bile acid binding proteins from different constructs retain structural integrity. Black-Right-Pointing-Pointer NMR {sup 15}N-T{sub 1} relaxation data of BABPs show differences if LVPR extension is present. Black-Right-Pointing-Pointer Deviations from a {sup 15}N-T{sub 1}/molecular-weight calibration curve indicate aggregation. -- Abstract: The use of a recombinant protein to investigate the function of the native molecule requires that the former be obtained with the same amino acid sequence as the template. However, in many cases few additional residues are artificially introduced for cloning or purification purposes, possibly resulting in altered physico-chemical properties that may escape routine characterization. For example, increased aggregation propensity without visible protein precipitation is hardly detected by most analytical techniques but its investigation may be of great importance for optimizing the yield of recombinant protein production in biotechnological and structural biology applications. In this work we show that bile acid binding proteins incorporating the common C-terminal LeuValProArg extension display different hydrodynamic properties from those of the corresponding molecules without such additional amino acids. The proteins were produced enriched in nitrogen-15 for analysis via heteronuclear NMR spectroscopy. Residue-specific spin relaxation rates were measured and related to rotational tumbling time and molecular size. While the native-like recombinant proteins show spin-relaxation rates in agreement with those expected for monomeric globular proteins of their mass, our data indicate the presence of larger adducts for samples of proteins with very short amino acid extensions. The used approach is proposed as a further screening method for the quality assessment of biotechnological protein products.

  17. NMR in structure-based drug design.

    Science.gov (United States)

    Carneiro, Marta G; Ab, Eiso; Theisgen, Stephan; Siegal, Gregg

    2017-11-08

    NMR spectroscopy is a powerful technique that can provide valuable structural information for drug discovery endeavors. Here, we discuss the strengths (and limitations) of NMR applications to structure-based drug discovery, highlighting the different levels of resolution and throughput obtainable. Additionally, the emerging field of paramagnetic NMR in drug discovery and recent developments in approaches to speed up and automate protein-observed NMR data collection and analysis are discussed. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  18. NMR spectroscopy using liquid crystal solvents

    CERN Document Server

    Emsley, JW

    2013-01-01

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

  19. Solution NMR structure determination of proteins revisited

    International Nuclear Information System (INIS)

    Billeter, Martin; Wagner, Gerhard; Wuethrich, Kurt

    2008-01-01

    This 'Perspective' bears on the present state of protein structure determination by NMR in solution. The focus is on a comparison of the infrastructure available for NMR structure determination when compared to protein crystal structure determination by X-ray diffraction. The main conclusion emerges that the unique potential of NMR to generate high resolution data also on dynamics, interactions and conformational equilibria has contributed to a lack of standard procedures for structure determination which would be readily amenable to improved efficiency by automation. To spark renewed discussion on the topic of NMR structure determination of proteins, procedural steps with high potential for improvement are identified

  20. Ligand-receptor Interactions by NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Novak. P.

    2008-04-01

    Full Text Available Today NMR spectroscopy is a method of choice for elucidation of interactions between biomolecules and the potential ligands. Knowledge on these interactions is an essential prerequisite for the rational drug design. The most important contribution of NMR to drug design a few years ago was the 3D structure determination of proteins. Besides delivering the 3D structures of the free proteins as a raw material for the modeling studies on ligand binding, NMR can directly yield valuable experimental data on the biologically important protein-ligand complexes. In addition to X-ray diffraction, NMR spectroscopy can provide information on the internal protein dynamics ordynamics of intermolecular interactions. Changes in NMR parameters allow us to detect ("SAR by NMR" and quantitatively determine binding affinities (titration, diffusion NMR experiments, etc. of potential ligands. Also, it is possible to determine the binding site and conformations of ligands, receptors and receptor-ligand complexes with the help of NMR methods such as tr-NOESY. Epitopes or functional groups responsible for binding of ligands to the receptor can be identified by employing STD or WaterLOGSY experiments. In this review are described some of the most frequent NMR methods for the characterization of the interactions between biomolecules and ligands, together with their advantages and disadvantages.

  1. NMR characterization of pituitary tumors

    International Nuclear Information System (INIS)

    Osbakken, M.; Gonzales, J.; Page, R.

    1984-01-01

    Twelve patients (5 male, 7 female, mean age 37.9 +- 20) with pituitary tumors were extensively evaluated with NMR imaging using a 1.5K gauss resistive magnet. Saturation recovery (SR), inversion recovery (IR) and spin echo (SE) pulse sequences were used for qualitative characterization of the lesions. T/sub 1/ calculations were also performed for brain and pituitary. Tumor histology and endocrine status were correlated with NMR data. All tumors were large with suprasellar extension (6 with prolactin secretion, 6 without). Pituitary T/sub 1/'s ranged from .2 to .64, the mean T/sub 1/ being longer than that of brain (Brain = .4 +- .04; Pit = .48 +- .14). 3 patients with histological evidence of homogeneous adenomas had long T/sub 1/'s (0.58 +- .05). 3 patients with evidence of recent or old hemorhage into the pituitary had much shorter T/sub 1/'s (0.29 +- .12). There was no relationship between prolactin secretion and T/sub 1/. Qualitative T/sub 1/ and T/sub 2/ information can be obtained by using a combination of SR, IR, and SE images. Using this method in the patients, homogeneous adenomas had similar T/sub 1/'s and longer T/sub 2/'s compared to the brain, while patients with bleeds had shorter T/sub 1/'s and T/sub 2/'s. Image T/sub 1/ characteristics correlated well with the calculated T/sub 1/ values. The range of T/sub 1/ (and potentially T/sub 2/) values which occur in apparently similar lesions are most likely due to anatomical and pathophysiological variations in these lesions. It may be ultimately possible to separate different types of pathological processes based on NMR image T/sub 1/ and T/sub 2/ characteristics after careful comparative studies of NMR and histological data are completed. The combination of calculated T/sub 1/ and T/sub 2/ with image T/sub 1/ and T/sub 2/ information may also be useful in further characterization of lesions

  2. Short recovery time NMR probe

    International Nuclear Information System (INIS)

    Ramia, M.E.; Martin, C.A.; Jeandrevin, S.

    2011-01-01

    A NMR probe for low frequency and short recovery time is presented in this work. The probe contains the tuning circuit, diode expanders and quarter wavelength networks to protect the receiver from both the amplifier noise and the coil ringing following the transmitter power pulse. It also possesses a coil damper which is activated by of non active components. The probe performance shows a recovery time of about of 15μs a sensitive Q factor reduction and an increase of the signal to noise ratio of about 68% during the reception at a work frequency of 2 MHz. (author)

  3. Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR

    NARCIS (Netherlands)

    Van Der Schot, Gijs; Bonvin, Alexandre M J J

    We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on

  4. Exploring the metal coordination properties of the pyrimidine part of purine nucleobases: isomerization reactions in heteronuclear Pt(II)/Pd(II) of 9-methyladenine.

    Science.gov (United States)

    Ibáñez, Susana; Albertí, Francisca M; Sanz Miguel, Pablo J; Lippert, Bernhard

    2011-10-17

    The synthesis and characterization of three heteronuclear Pt(2)Pd(2) (4, 5) and PtPd(2) (6) complexes of the model nucleobase 9-methyladenine (9-MeA) is reported. The compounds were prepared by reacting [Pt(NH(3))(3)(9-MeA-N7)](ClO(4))(2) (1) with [Pd(en)(H(2)O)(2)](ClO(4))(2) at different ratios r between Pt and Pd, with the goal to probe Pd(II) binding to any of the three available nitrogen atoms, N1, N3, N6 or combinations thereof. Pd(II) coordination occurs at N1 and at the deprotonated N6 positions, yet not at N3. 4 and 5 are isomers of [{(en)Pd}(2){N1,N6-9-MeA(-)-N7)Pt(NH(3))(3)}(2)](ClO(4))(6)·nH(2)O, with a head-head orientation of the two bridging 9-MeA(-) ligands in 4 and a head-tail orientation in 5. 6 is [{(en)Pd}(2)(OH)(N1,N6-9MeA(-)-N7)Pt(NH(3))(3)](ClO(4))(4)·4H(2)O, hence a condensation product between [Pt(NH(3))(3)(9-MeA-N7)](2+) and a μ-OH bridged dinuclear (en)Pd-OH-Pd(en) unit, which connects the N1 and N6 positions of 9-MeA(-) in an intramolecular fashion. 4 and 5, which slowly interconvert in aqueous solution, display distinct structural differences such as significantly different intramolecular Pd···Pd contacts (3.124 0(16) Å in 4; 2.986 6(14) Å in 5), among others. Binding of (en)Pd(II) to the exocyclic N6 atom in 4 and 5 is accompanied by a large movement of Pd(II) out of the 9-MeA(-) plane and a trend to a further shortening of the C6-N6 bond as compared to free 9-MeA. The packing patterns of 4 and 5 reveal substantial anion-π interactions.

  5. 1H-NMR urinalysis

    International Nuclear Information System (INIS)

    Yamamoto, Hideaki; Yamaguchi, Shuichi

    1988-01-01

    In an effort to examine the usefulness of 1 H-nuclear magnetic resonance (NMR) urinalysis in the diagnosis of congenital metabolic disorders, 70 kinds of urinary metabolites were analysed in relation to the diagnosis of inborn errors of amino acid and organic acid disorders. Homogated decoupling (HMG) method failed to analyze six metabolites within the undetectable range. When non-decoupling method (NON), in which the materials are dissolved in dimethyl sulfoxide, was used, the identification of signals became possible. The combination of HMG and NON methods was, therefore, considered to identify all of the metabolites. When the urine samples, which were obtained from patients with hyperglycerolemia, hyperornithinemia, glutaric acidemia type II, or glycerol kinase deficiency, were analysed by using both HMG and NON methods, abnormally increased urinary metabolites were detected. 1 H-NMR urinalysis, if used in the combination of HMG and NON methods, may allow simultanenous screening of inborn errors of metabolism of amino acid and organic acid disorders. (Namekawa, K.)

  6. Early history of NMR at Los Alamos

    International Nuclear Information System (INIS)

    Jackson, J.A.

    1985-11-01

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

  7. Characterization of natural bentonite by NMR

    International Nuclear Information System (INIS)

    Leite, Sidnei Q.M.; Dieguez, Lidia C.; Menezes, Sonia M.C.; San Gil, Rosane A.S.

    1993-01-01

    Solid state NMR as well as several other instrumental chemical analysis techniques were used in order to characterize two natural occurring bentonite. The methodology is described. The NMR spectra, together with the other used techniques suggest that the observed differences are due to iron inclusions in tetrahedral and octahedral sites

  8. Using Cloud Storage for NMR Data Distribution

    Science.gov (United States)

    Soulsby, David

    2012-01-01

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

  9. Quartz Crystal Temperature Sensor for MAS NMR

    Science.gov (United States)

    Simon, Gerald

    1997-10-01

    Quartz crystal temperature sensors (QCTS) were tested for the first time as wireless thermometers in NMR MAS rotors utilizing the NMR RF technique itself for exiting and receiving electro-mechanical quartz resonances. This new tool in MAS NMR has a high sensitivity, linearity, and precision. When compared to the frequently used calibration of the variable temperature in the NMR system by a solid state NMR chemical shift thermometer (CST), such as lead nitrate, QCTS shows a number of advantages. It is an inert thermometer in close contact with solid samples operating parallel to the NMR experiment. QCTS can be manufactured for any frequency to be near a NMR frequency of interest (typically 1 to 2 MHz below or above). Due to the strong response of the crystal, signal detection is possible without changing the tuning of the MAS probe. The NMR signal is not influenced due to the relative sharp crystal resonance, restricted excitation by finite pulses, high probeQvalues, and commonly used audio filters. The quadratic dependence of the temperature increase on spinning speed is the same for the QCTS and for the CST lead nitrate and is discussed in terms of frictional heat in accordance with the literature about lead nitrate and with the results of a simple rotor speed jump experiment with differently radial located lead nitrate in the rotor.

  10. NMR studies of the structure of glasses

    International Nuclear Information System (INIS)

    Bray, P.J.; Gravina, S.J.; Stallworth, P.E.; Szu, S.P.; Jianhui Zhong

    1988-01-01

    Earlier continuous wave (CW) NMR studies of chemical bonding and structure in glasses are summarized. Examples are given of this use of the quadrupolar interaction and chemical shift to obtain structural information. New NMR data and analyses are presented for alkali borate and gallate glasses. Extensions to other elements (e.g. molybdenum, lanthanum) are suggested. 44 refs. (author)

  11. An Inversion Recovery NMR Kinetics Experiment

    Science.gov (United States)

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

    2011-01-01

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

  12. Selective sensitivity enhancement in FT-NMR

    International Nuclear Information System (INIS)

    Farrar, T.C.

    1987-01-01

    In this article the basic two-spin nuclear magnetic resonance (NMR) experiment and the new sensitivity enhancement experiments are reviewed. In part two of this two-part series an overview of two-dimensional NMR experiments will be presented. Part two will appear in the June 1 issue of Analytical Chemistry

  13. 2D NMR studies of biomolecules

    International Nuclear Information System (INIS)

    Lamerichs, R.M.J.N.

    1989-01-01

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

  14. Synthesis and NMR Elucidation of Novel Pentacycloundecane ...

    African Journals Online (AJOL)

    Herein we report the synthesis and NMR elucidation of five novel pentacycloundecane (PCU)-derived short peptides as potential HIV protease inhibitors. 1H and 13C spectral analysis show major overlapping of methine resonance of the PCU 'cage' thereby making it extremely difficult to assign the NMR signals. Attachment ...

  15. Development and applications of quantitative NMR spectroscopy

    International Nuclear Information System (INIS)

    Yamazaki, Taichi

    2016-01-01

    Recently, quantitative NMR spectroscopy has attracted attention as an analytical method which can easily secure traceability to SI unit system, and discussions about its accuracy and inaccuracy are also started. This paper focuses on the literatures on the advancement of quantitative NMR spectroscopy reported between 2009 and 2016, and introduces both NMR measurement conditions and actual analysis cases in quantitative NMR. The quantitative NMR spectroscopy using an internal reference method enables accurate quantitative analysis with a quick and versatile way in general, and it is possible to obtain the precision sufficiently applicable to the evaluation of pure substances and standard solutions. Since the external reference method can easily prevent contamination to samples and the collection of samples, there are many reported cases related to the quantitative analysis of biologically related samples and highly scarce natural products in which NMR spectra are complicated. In the precision of quantitative NMR spectroscopy, the internal reference method is superior. As the quantitative NMR spectroscopy widely spreads, discussions are also progressing on how to utilize this analytical method as the official methods in various countries around the world. In Japan, this method is listed in the Pharmacopoeia and Japanese Standard of Food Additives, and it is also used as the official method for purity evaluation. In the future, this method will be expected to spread as the general-purpose analysis method that can ensure traceability to SI unit system. (A.O.)

  16. NMR imaging of soft tissue tumors

    International Nuclear Information System (INIS)

    Laval-Jeantet, M.; Tobolsk, F.; Delepine, N.; Delepine, G.; Roger, B.; Cabanis, E.A.

    1986-01-01

    Preliminary findings on NMR imaging of 30 soft tissue tumors demonstrated the indispensable value of this examination (particularly when a surface antenna is used) for preoperative investigation and diagnosis of tumoral recurrence when compared with other radiologic techniques. The possible potential of NMR imaging for characterization of tissues, apart from lipoma or liposarcoma, cannot be evaluated at the present time [fr

  17. Characterization of lithium coordination sites with magic-angle spinning NMR

    Science.gov (United States)

    Haimovich, A.; Goldbourt, A.

    2015-05-01

    Lithium, in the form of lithium carbonate, is one of the most common drugs for bipolar disorder. Lithium is also considered to have an effect on many other cellular processes hence it possesses additional therapeutic as well as side effects. In order to quantitatively characterize the binding mode of lithium, it is required to identify the interacting species and measure their distances from the metal center. Here we use magic-angle spinning (MAS) solid-state NMR to study the binding site of lithium in complex with glycine and water (LiGlyW). Such a compound is a good enzyme mimetic since lithium is four-coordinated to one water molecule and three carboxylic groups. Distance measurements to carbons are performed using a 2D transferred echo double resonance (TEDOR) MAS solid-state NMR experiment, and water binding is probed by heteronuclear high-resolution proton-lithium and proton-carbon correlation (wPMLG-HETCOR) experiments. Both HETCOR experiments separate the main complex from impurities and non-specifically bound lithium species, demonstrating the sensitivity of the method to probe the species in the binding site. Optimizations of the TEDOR pulse scheme in the case of a quadrupolar nucleus with a small quadrupole coupling constant show that it is most efficient when pulses are positioned on the spin-1/2 (carbon-13) nucleus. Since the intensity of the TEDOR signal is not normalized, careful data analysis that considers both intensity and dipolar oscillations has to be performed. Nevertheless we show that accurate distances can be extracted for both carbons of the bound glycine and that these distances are consistent with the X-ray data and with lithium in a tetrahedral environment. The lithium environment in the complex is very similar to the binding site in inositol monophosphatase, an enzyme associated with bipolar disorder and the putative target for lithium therapy. A 2D TEDOR experiment applied to the bacterial SuhB gene product of this enzyme was designed

  18. An introduction to biological NMR spectroscopy

    International Nuclear Information System (INIS)

    Marion, Dominique

    2013-01-01

    NMR spectroscopy is a powerful tool for biologists interested in the structure, dynamics, and interactions of biological macromolecules. This review aims at presenting in an accessible manner the requirements and limitations of this technique. As an introduction, the history of NMR will highlight how the method evolved from physics to chemistry and finally to biology over several decades. We then introduce the NMR spectral parameters used in structural biology, namely the chemical shift, the J-coupling, nuclear Overhauser effects, and residual dipolar couplings. Resonance assignment, the required step for any further NMR study, bears a resemblance to jigsaw puzzle strategy. The NMR spectral parameters are then converted into angle and distances and used as input using restrained molecular dynamics to compute a bundle of structures. When interpreting a NMR-derived structure, the biologist has to judge its quality on the basis of the statistics provided. When the 3D structure is a priori known by other means, the molecular interaction with a partner can be mapped by NMR: information on the binding interface as well as on kinetic and thermodynamic constants can be gathered. NMR is suitable to monitor, over a wide range of frequencies, protein fluctuations that play a crucial role in their biological function. In the last section of this review, intrinsically disordered proteins, which have escaped the attention of classical structural biology, are discussed in the perspective of NMR, one of the rare available techniques able to describe structural ensembles. This Tutorial is part of the International Proteomics Tutorial Programme (IPTP 16 MCP). (authors)

  19. NMR imaging of the brain: initial impressions

    International Nuclear Information System (INIS)

    Spencer, D.H.; Bydder, G.M.

    1983-01-01

    An NMR imaging system designed and built by Thorn-EMI Ltd was installed at Hammersmith Hospital in March 1981. In the first year of operation 180 patients and 40 volunteers have had cranial examinations and initial impressions bases on this experience are presented. Patients with a wide variety of neurological diseases have been studied to provide a basis for diagnostic interpretation, to define distinctive features, and to evaluate different types of scanning sequences. NMR imaging appears to be of considerable value in neurological diagnosis and has a number of advantages over CT. The detailed evaluation of NMR imaging will require much more work but the initial results are very promising

  20. Oriented solid-state NMR spectrosocpy

    DEFF Research Database (Denmark)

    Bertelsen, Kresten

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