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Sample records for proton nmr nuclear

  1. Non-destructive ripeness sensing by using proton NMR [Nuclear Magnetic Resonance

    International Nuclear Information System (INIS)

    Cho, Seong In; Krutz, G.W.; Stroshine, R.L.

    1990-01-01

    More than 80 kinds of fruits and vegetables are available in the United States. But only about 6 of them have their quality standards (Dull, 1986). In the 1990 Fresh Trends survey (Zind, 1990), consumers were asked to rate 16 characteristics important to their decision to purchase fresh produce. The four top ranking factors were ripeness/freshness, taste/flavor, appearance/condition and nutritional value. Of these surveyed, 96% rated ripeness/freshness as extremely important or very important. Therefore, the development of reliable grading or sorting techniques for fresh commodities is essential. Determination of fruit quality often involves cutting and tasting. Non-destructive quality control in fruit and vegetables is a goal of growers and distributors, as well as the food processing industry. Many nondestructive techniques have been evaluated including soft x-ray, optical transmission, near infrared radiation, and machine vision. However, there are few reports of successful non-destructive measurement of sugar content directly in fruit. Higher quality fruit could be harvested and available to consumers if a nondestructive sensor that detects ripeness level directly by measuring sugar content were available. Using proton Nuclear Magnetic Resonance (NMR) principle is the possibility. A nondestructive ripeness (or sweetness) sensor for fruit quality control can be developed with the proton NMR principle (Cho, 1989). Several feasibility studies were necessary for the ripeness sensor development. Main objectives in this paper was to investigate the feasibilities (1) to detect ripeness (or sweetness level) of raw fruit tissue with an high resolution proton NMR spectroscopy (200 MHz) and (2) to measure sugar content of intact fruit with a low resolution proton NMR spectroscopy (10 MHz). 7 refs., 4 figs

  2. Non-destructive Ripeness Sensing by Using Proton NMR [Nuclear Magnetic Resonance

    Science.gov (United States)

    Cho, Seong In; Krutz, G. W.; Stroshine, R. L.; Bellon, V.

    1990-01-01

    More than 80 kinds of fruits and vegetables are available in the United States. But only about 6 of them have their quality standards (Dull, 1986). In the 1990 Fresh Trends survey (Zind, 1990), consumers were asked to rate 16 characteristics important to their decision to purchase fresh produce. The four top ranking factors were ripeness/freshness, taste/flavor, appearance/condition and nutritional value. Of these surveyed, 96% rated ripeness/freshness as extremely important or very important. Therefore, the development of reliable grading or sorting techniques for fresh commodities is essential. Determination of fruit quality often involves cutting and tasting. Non-destructive quality control in fruit and vegetables is a goal of growers and distributors, as well as the food processing industry. Many nondestructive techniques have been evaluated including soft x-ray, optical transmission, near infrared radiation, and machine vision. However, there are few reports of successful non-destructive measurement of sugar content directly in fruit. Higher quality fruit could be harvested and available to consumers if a nondestructive sensor that detects ripeness level directly by measuring sugar content were available. Using proton Nuclear Magnetic Resonance (NMR) principle is the possibility. A nondestructive ripeness (or sweetness) sensor for fruit quality control can be developed with the proton NMR principle (Cho, 1989). Several feasibility studies were necessary for the ripeness sensor development. Main objectives in this paper was to investigate the feasibilities (1) to detect ripeness (or sweetness level) of raw fruit tissue with an high resolution proton NMR spectroscopy (200 MHz) and (2) to measure sugar content of intact fruit with a low resolution proton NMR spectroscopy (10 MHz).

  3. Nuclear Magnetic Resonance Spectroscopy Applications: Proton NMR In Biological Objects Subjected To Magic Angle Spinning

    International Nuclear Information System (INIS)

    Wind, Robert A.; Hu, Jian Zhi

    2005-01-01

    Proton NMR in Biological Objects Submitted to Magic Angle Spinning, In Encyclopedia of Analytical Science, Second Edition (Paul J. Worsfold, Alan Townshend and Colin F. Poole, eds.), Elsevier, Oxford 6:333-342. Published January 1, 2005. Proposal Number 10896

  4. Proton NMR imaging in experimental ischemic infarction

    International Nuclear Information System (INIS)

    Buonanno, F.S.; Pykett, I.L.; Brady, T.J.; Vielma, J.; Burt, C.T.; Goldman, M.R.; Hinshaw, W.S.; Pohost, G.M.; Kistler, J.P.

    1983-01-01

    Proton nuclear magnetic resonance (NMR) images depict the distribution and concentration of mobile protons modified by the relaxation times T1 and T2. Using the steady-state-free-precession (SSFP) technique, serial coronal images were obtained sequentially over time in laboratory animals with experimental ischemic infarction. Image changes were evident as early as 2 hours after carotid artery ligation, and corresponded to areas of ischemic infarction noted pathologically. Resulting SSFP images in experimental stroke are contrasted to inversion-recovery NMR images in an illustrative patient with established cerebral infarction. Bulk T1 and T2 measurements were made in vitro in three groups of gerbils: normal, those with clinical evidence of infarction, and those clinically normal after carotid ligature. Infarcted hemispheres had significantly prolonged T1 and T2 (1.47 +/- .12 sec, 76.0 +/- 9.0 msec, respectively) when compared to the contralateral hemisphere (T1 . 1.28 +/- .05 sec, T2 . 58.7 +/- 3.9 msec) or to the other two groups. These data suggest that changes in NMR parameters occur and can be detected by NMR imaging as early as two hours after carotid artery ligation

  5. Characterizing source fingerprints and ageing processes in laboratory-generated secondary organic aerosols using proton-nuclear magnetic resonance (1H-NMR) analysis and HPLC HULIS determination

    Science.gov (United States)

    Zanca, Nicola; Lambe, Andrew T.; Massoli, Paola; Paglione, Marco; Croasdale, David R.; Parmar, Yatish; Tagliavini, Emilio; Gilardoni, Stefania; Decesari, Stefano

    2017-09-01

    The study of secondary organic aerosol (SOA) in laboratory settings has greatly increased our knowledge of the diverse chemical processes and environmental conditions responsible for the formation of particulate matter starting from biogenic and anthropogenic volatile compounds. However, characteristics of the different experimental setups and the way they impact the composition and the timescale of formation of SOA are still subject to debate. In this study, SOA samples were generated using a potential aerosol mass (PAM) oxidation flow reactor using α-pinene, naphthalene and isoprene as precursors. The PAM reactor facilitated exploration of SOA composition over atmospherically relevant photochemical ageing timescales that are unattainable in environmental chambers. The SOA samples were analyzed using two state-of-the-art analytical techniques for SOA characterization - proton nuclear magnetic resonance (1H-NMR) spectroscopy and HPLC determination of humic-like substances (HULIS). Results were compared with previous Aerodyne aerosol mass spectrometer (AMS) measurements. The combined 1H-NMR, HPLC, and AMS datasets show that the composition of the studied SOA systems tend to converge to highly oxidized organic compounds upon prolonged OH exposures. Further, our 1H-NMR findings show that only α-pinene SOA acquires spectroscopic features comparable to those of ambient OA when exposed to at least 1 × 1012 molec OH cm-3 × s OH exposure, or multiple days of equivalent atmospheric OH oxidation. Over multiple days of equivalent OH exposure, the formation of HULIS is observed in both α-pinene SOA and in naphthalene SOA (maximum yields: 16 and 30 %, respectively, of total analyzed water-soluble organic carbon, WSOC), providing evidence of the formation of humic-like polycarboxylic acids in unseeded SOA.

  6. Characterizing source fingerprints and ageing processes in laboratory-generated secondary organic aerosols using proton-nuclear magnetic resonance (1H-NMR analysis and HPLC HULIS determination

    Directory of Open Access Journals (Sweden)

    N. Zanca

    2017-09-01

    Full Text Available The study of secondary organic aerosol (SOA in laboratory settings has greatly increased our knowledge of the diverse chemical processes and environmental conditions responsible for the formation of particulate matter starting from biogenic and anthropogenic volatile compounds. However, characteristics of the different experimental setups and the way they impact the composition and the timescale of formation of SOA are still subject to debate. In this study, SOA samples were generated using a potential aerosol mass (PAM oxidation flow reactor using α-pinene, naphthalene and isoprene as precursors. The PAM reactor facilitated exploration of SOA composition over atmospherically relevant photochemical ageing timescales that are unattainable in environmental chambers. The SOA samples were analyzed using two state-of-the-art analytical techniques for SOA characterization – proton nuclear magnetic resonance (1H-NMR spectroscopy and HPLC determination of humic-like substances (HULIS. Results were compared with previous Aerodyne aerosol mass spectrometer (AMS measurements. The combined 1H-NMR, HPLC, and AMS datasets show that the composition of the studied SOA systems tend to converge to highly oxidized organic compounds upon prolonged OH exposures. Further, our 1H-NMR findings show that only α-pinene SOA acquires spectroscopic features comparable to those of ambient OA when exposed to at least 1  ×  1012 molec OH cm−3  ×  s OH exposure, or multiple days of equivalent atmospheric OH oxidation. Over multiple days of equivalent OH exposure, the formation of HULIS is observed in both α-pinene SOA and in naphthalene SOA (maximum yields: 16 and 30 %, respectively, of total analyzed water-soluble organic carbon, WSOC, providing evidence of the formation of humic-like polycarboxylic acids in unseeded SOA.

  7. NMR dispersion measurement of dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Davies, K.; Cox, S.F.J.

    1978-01-01

    The feasibility of monitoring dynamic nuclear polarization from the NMR dispersive susceptibility is examined. Two prototype instruments are tested in a polarized proton target using organic target material. The more promising employs a tunnel diode oscillator, inside the target cavity, and should provide a precise polarization measurement working at a frequency far enough from the main resonance for the disturbance of the measured polarization to be negligible. Other existing methods for measuring target polarization are briefly reviewed. (author)

  8. Proton and deuteron NMR study of PTFE ionomer membranes

    Energy Technology Data Exchange (ETDEWEB)

    Xu, G; Pak, Y S [Dept. of Materials Science, McMaster Univ., Hamilton, Ontario (Canada)

    1992-02-01

    Proton and deuteron NMR have been conducted to investigate the ionic motion in perfluorinated ionomer membranes from Dow Chemical (XUS) and DuPont (Nafion{sup R}). Two proton relaxation peaks were found in the XUS specimen absorbed with H{sub 2}O. The major (narrow) peak presented a spin-lattice relaxation time (T{sub 1}) of 107 ms while the minor (broader) one gave much longer T{sub 1}. While the former was attributed to the water molecules involved in restricted motion, the latter was expected to be associated with the protons located in the vicinity of the sulfonate groups. Similar to the previous results from the others, only a single peak was detected in Nafion{sup R} in {sup 1}H spectra, indicating that the protons in the different environments were engaging rapid exchange within NMR time scale. In contrast to the inverse proportion dependence of the linewidth on the water sorption in Nafion{sup R}, the major line of the XUS membrane exhibited insensitive linewidth dependence on the variation of H{sub 2}O concentration. The difference was attributed to the existence of narrow breaths of the pores in XUS sample, such that free water contribution to the enhancement of proton mobility was limited. The {sup 2}H spectra of Nafion{sup R} were found to possess a doublet, due to nuclear quadrupolar interaction. Dow (XUS) membrane treated in at 100% relative humidity (RH) D{sub 2}O presented a single peak with the linewidth insensitive to the amount of heavy water absorbed. An additional rise emerged on the ''shoulder'' of this single peak when treated at 33% RH. It is concluded that XUS membrane does not provide strong hydrogen bonding to eliminate the rapid motion average over the nuclear quadrupole interaction. (orig.).

  9. Proton and deuterium NMR experiments in zero field

    International Nuclear Information System (INIS)

    Millar, J.M.

    1986-02-01

    High field solid-state NMR lineshapes suffer from inhomogeneous broadening since resonance frequencies are a function of molecular orientation. Time domain zero field NMR is a two-dimensional field-cycling technique which removes this broadening by probing the evolution of the spin system under zero applied field. The simplest version, the sudden transition experiment, induces zero field evolution by the sudden removal of the applied magnetic field. Theory and experimental results of this experiment and several variations using pulsed dc magnetic fuelds to initiate zero field evolution are presented. In particular, the pulsed indirect detection method allows detection of the zero field spectrum of one nuclear spin species via another (usually protons) by utilizing the level crossings which occur upon adiabatic demagnetization to zero field. Experimental examples of proton/deuteron systems are presented which demonstrate the method results in enhanced sensitivity relative to that obtained in sudden transition experiments performed directly on deuterium. High resolution 2 H NQR spectra of a series of benzoic acid derivatives are obtained using the sudden transition and indirect detection methods. Librational oscillations in the water molecules of barium chlorate monohydrate are studied using proton and deuterium ZF experiments. 177 refs., 88 figs., 2 tabs

  10. Proton NMR studies of functionalized nanoparticles in aqueous environments

    Science.gov (United States)

    Tataurova, Yulia Nikolaevna

    Nanoscience is an emerging field that can provide potential routes towards addressing critical issues such as clean and sustainable energy, environmental remediation and human health. Specifically, porous nanomaterials, such as zeolites and mesoporous silica, are found in a wide range of applications including catalysis, drug delivery, imaging, environmental protection, and sensing. The characterization of the physical and chemical properties of nanocrystalline materials is essential to the realization of these innovative applications. The great advantage of porous nanocrystals is their increased external surface area that can control their biological, chemical and catalytic activities. Specific functional groups synthesized on the surface of nanoparticles are able to absorb heavy metals from the solution or target disease cells, such as cancer cells. In these studies, three main issues related to functionalized nanomaterials will be addressed through the application of nuclear magnetic resonance (NMR) techniques including: 1) surface composition and structure of functionalized nanocrystalline particles; 2) chemical properties of the guest molecules on the surface of nanomaterials, and 3) adsorption and reactivity of surface bound functional groups. Nuclear magnetic resonance (NMR) is one of the major spectroscopic techniques available for the characterization of molecular structure and conformational dynamics with atomic level detail. This thesis deals with the application of 1H solution state NMR to porous nanomaterial in an aqueous environment. Understanding the aqueous phase behavior of functionalized nanomaterials is a key factor in the design and development of safe nanomaterials because their interactions with living systems are always mediated through the aqueous phase. This is often due to a lack of fundamental knowledge in interfacial chemical and physical phenomena that occur on the surface of nanoparticles. The use of solution NMR spectroscopy results

  11. Proton NMR relaxation in hydrous melts

    International Nuclear Information System (INIS)

    Braunstein, J.; Bacarella, A.L.; Benjamin, B.M.; Brown, L.L.; Girard, C.

    1976-01-01

    Pulse and continuous wave NMR measurements are reported for protons in hydrous melts of calcium nitrate at temperatures between -4 and 120 0 C. Although measured in different temperature ranges, spin-lattice (T 1 ) and spin-spin (T 2 ) relaxation times appear to be nearly equal to each other and proportional to the self-diffusion coefficients of solute metal cations such as Cd 2+ . At temperatures near 50 0 C, mean Arrhenius coefficients Δ H/sub T 1 / (kcal/mol) are 7.9, 7.3, and 4.8, respectively, for melts containing 2.8, 4.0, and 8.0 moles of water per mole of calcium nitrate, compared to 4.6 kcal/mol for pure water. Temperature dependence of T 1 and T 2 in Ca(NO 3 ) 2 -2.8 H 2 O between -4 and 120 0 C are non-Arrhenius and can be represented by a Fulcher-type equation with a ''zero mobility temperature'' (T 0 ) of 225 0 K, close to the value of T 0 for solute diffusion, electrical conductance and viscosity. Resolution of the relaxation rates into correlation times for intramolecular (rotational) and intermolecular (translational) diffusional motion is discussed in terms of the Bloembergen-Purcell-Pound and more recent models for dipolar relaxation

  12. Proton nuclear scattering radiography

    International Nuclear Information System (INIS)

    Saudinos, J.

    1982-04-01

    Nuclear scattering of protons allows to radiograph objects with specific properties: 3-dimensional radiography, different information as compared to X-ray technique, hydrogen radiography. Furthermore the nuclear scattering radiography (NSR) is a well adapted method to gating techniques allowing the radiography of fast periodic moving objects. Results obtained on phantoms, formalin fixed head and moving object are shown and discussed. The dose delivery is compatible with clinical use, but at the moment, the irradiation time is too long between 1 and 4 hours. Perspectives to make the radiograph faster and to get a practical method are discussed

  13. High-resolution proton and carbon-13 NMR of membranes: why sonicate?

    International Nuclear Information System (INIS)

    Oldfield, E.; Bowers, J.L.; Forbes, J.

    1987-01-01

    The authors have obtained high-field (11.7-T) proton and carbon-13 Fourier transform (FT) nuclear magnetic resonance (NMR) spectra of egg lecithin and egg lecithin-chloresterol (1:1) multibilayers, using magic-angle sample spinning (MASS) techniques, and sonicated egg lecithin and egg lecithin-cholesterol (1:1) vesicles, using conventional FT NMR methods. Resolution of the proton and carbon-13 MASS NMR spectra of the pure egg lecithin samples is essentially identical with that of sonicated samples, but spectra of the unsonicated lipid, using MASS, can be obtained very much faster than with the more dilute, sonicated systems. With the 1:1 lecithin-cholesterol system, proton MASS NMR spectra are virtually identical with conventional FT spectra of sonicated samples, while the 13 C NMR, the authors demonstrate that most 13 C nuclei in the cholesterol moiety can be monitored, even though these same nuclei are essentially invisible, i.e., are severely broadened, in the corresponding sonicated systems. In addition, 13 C MASS NMR spectra can again be recorded much faster than with sonicated samples, due to concentration effects. Taken together, these results strongly suggest there will seldom be need in the future to resort to ultransonic disruption of lipid bilayer membranes in order to obtain high-resolution proton or carbon-13 NMR spectra

  14. Proton nuclear scattering radiography

    International Nuclear Information System (INIS)

    Duchazeaubeneix, J.C.; Faivre, J.C.; Garreta, D.

    1982-10-01

    Nuclear scattering of protons allows to radiograph objects with specific properties: direct 3- dimensional radiography, different information as compared to X-ray technique, hydrogen radiography. Furthermore, it is a well adapted method to gating techniques allowing the radiography of fast periodic moving systems. Results obtained on different objects (light and heavy materials) are shown and discussed. The dose delivery is compatible with clinical use, but at the moment, the irradiation time is too long between 1 and 4 hours. Perspectives to make the radiography faster and to get a practical method are discussed

  15. Proton NMR study of α-MnH 0.06

    Science.gov (United States)

    Soloninin, A. V.; Skripov, A. V.; Buzlukov, A. L.; Antonov, V. E.; Antonova, T. E.

    2004-07-01

    Proton nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation rates for the solid solution α-MnH 0.06 have been measured over the temperature range 11-297 K and the resonance frequency range 20-90 MHz. A considerable shift and broadening of the proton NMR line and a sharp peak of the spin-lattice relaxation rate are observed near 130 K. These effects are attributed to the onset of antiferromagnetic ordering below the Néel temperature TN≈130 K. The proton NMR line does not disappear in the antiferromagnetic phase; this suggests a small magnitude of the local magnetic fields at H-sites in α-MnH 0.06. The spin-lattice relaxation rate in the paramagnetic phase is dominated by the effects of spin fluctuations.

  16. Handbook of proton-NMR spectra and data index

    CERN Document Server

    Asahi Research Center Co, Ltd

    2013-01-01

    Handbook of Proton-NMR Spectra and Data: Index to Volumes 1-10 compiles four types of indexes used in charting the proton-NMR spectral database -Chemical Name Index, Molecular Formula Index, Substructure Index, and Chemical Shift Index. The Chemical Name Index compiles all chemical names in alphabetical order, followed by a spectrum number. When the desired organic compound cannot be found in the Chemical Name Index or its nomenclature is unclear, it becomes necessary to look for a compound by means of its molecular formula, hence the Molecular Formula Index. A unique notation system for repre

  17. NMR of insensitive nuclei enhanced by dynamic nuclear polarization.

    Science.gov (United States)

    Miéville, Pascal; Jannin, Sami; Helm, Lothar; Bodenhausen, Geoffrey

    2011-01-01

    Despite the powerful spectroscopic information it provides, Nuclear Magnetic Resonance (NMR) spectroscopy suffers from a lack of sensitivity, especially when dealing with nuclei other than protons. Even though NMR can be applied in a straightforward manner when dealing with abundant protons of organic molecules, it is very challenging to address biomolecules in low concentration and/or many other nuclei of the periodic table that do not provide as intense signals as protons. Dynamic Nuclear Polarization (DNP) is an important technique that provides a way to dramatically increase signal intensities in NMR. It consists in transferring the very high electron spin polarization of paramagnetic centers (usually at low temperature) to the surrounding nuclear spins with appropriate microwave irradiation. DNP can lead to an enhancement of the nuclear spin polarization by up to four orders of magnitude. We present in this article some basic concepts of DNP, describe the DNP apparatus at EPFL, and illustrate the interest of the technique for chemical applications by reporting recent measurements of the kinetics of complexation of 89Y by the DOTAM ligand.

  18. Peptides containing internal residues of pyroglutamic acid: proton NMR characteristics

    International Nuclear Information System (INIS)

    Khan, S.A.

    1986-01-01

    The proton NMR characteristics of internal pyroglutamic acid (Glp; 5-oxoproline) residues in seven tripeptides of the general structure Boc-Xxx-Glp-Yyy-NH 2 were studied. In general, the chemical shifts of several diagnostic protons moved downfield on going from the Glu-containing peptides (Boc-Xxx-Glu-Yyy-NH 2 ) to the corresponding Glp-containing peptides. The C-2 proton of the Xxx residue was shifted by about 1.1 ppm. The N-2 proton of the Yyy residue was shifted by about 0.5 ppm. The C-2 proton of the Glx residue itself was shifted by about 0.5 ppm. One of the Glx C-3 protons was also shifted by about 0.5 ppm, but the other remained essentially unchanged. Finally, the Glx C-4 protons were shifted by about 0.3 ppm. Internal Glu residues are readily converted chemically into internal Glp residues. This conversion also occurs as a side reaction during HP cleavage of the protecting group from Glu(OBzl) residues. The spontaneous fragmentation of serum proteins C3, C4 and λ 2 -macroglobulin under denaturing conditions is probably due to regioselective hydrolysis of an internal Glp residue formed in each of these proteins upon denaturation. These proton NMR characteristics may be useful in establishing the presence of internal Glp residues in synthetic and natural peptides

  19. Proton nuclear magnetic resonance imaging of regionally ischemic canine hearts: effects of paramagnetic proton signal enhancement

    International Nuclear Information System (INIS)

    Brady, T.J.; Goldman, M.R.; Pykett, I.L.; Buonanno, F.S.; Kistler, J.P.; Newhouse, J.H.; Burt, C.T.; Hinshaw, W.S.; Pohost, G.M.

    1982-01-01

    In a study to evaluate the potential of proton nuclear magnetic resonance (NMR) imaging with and without manganese contrast enhancement for detecting acute myocardial infarction, 12 dogs underwent 90-minute occlusion of the left circumflex coronary artery. Transverse-section NMR images of the excised, nonbeating heart were obtained at 1-cm intervals using the steady-state-free-precession (SSFP) technique. All NMR images revealed detailed structure of the heart. The three hearts without manganese showed no difference in intensity between the normal and the ischemic posterior regions, whereas those with manganese demonstrated a clearly demarcated zone of reduced signal intensity consistent with the ischemic zone. It is concluded that high-resolution tomograms of the excised canine myocardium can be obtained using proton NMR imaging. With the SSFP imaging technique, proton signal enhancement with manganese infusion is necessary to differentiate between ischemic and nonischemic myocardium after 90 minutes of coronary occlusion

  20. An NMR Protonation Study of Metal Diethylenetriaminepentaacetic Acid Complexes.

    Science.gov (United States)

    Letkeman, Peter

    1979-01-01

    This experiment is suitable for an integrated laboratory course for senior chemistry majors. It introduces the student to a study of the relative basicity of different proton accepting sites. It serves as an opportunity to learn about nmr techniques and could extend to infrared, as well. (BB)

  1. Cation Hydration Constants by Proton NMR: A Physical Chemistry Experiment.

    Science.gov (United States)

    Smith, Robert L.; And Others

    1988-01-01

    Studies the polarization effect on water by cations and anions. Describes an experiment to illustrate the polarization effect of sodium, lithium, calcium, and strontium ions on the water molecule in the hydration spheres of the ions. Analysis is performed by proton NMR. (MVL)

  2. Enhanced NMR signal detection of imino protons in RNA molecules containing 3' dangling nucleotides

    International Nuclear Information System (INIS)

    Amborski, Andrew N.; Johnson, Philip E.

    2008-01-01

    We present a method for improving the quality of nuclear magnetic resonance (NMR) spectra involving exchangeable protons near the base of the stem of RNA hairpin molecules. NMR spectra of five different RNA hairpins were compared. These hairpins consisted of a native RNA structure and four molecules each having different unpaired, or dangling, nucleotides at the 3' end. NMR experiments were acquired in water for each construct and the quality of the imino proton spectral regions were examined. The imino resonances near the base of the stem of the wild type RNA structure were not observed due to breathing motions. However, a significant increase in spectral quality for molecules with dangling 3' adenosine or guanosine nucleotides was observed, with imino protons detected in these constructs that were not observed in the wild type construct. A modest improvement in spectral quality was seen for the construct with a 3' unpaired uridine, whereas no significant improvement was observed for a 3' unpaired cytidine. This improvement in NMR spectral quality mirrors the increased thermodynamic stability observed for 3' unpaired nucleotides which is dependant on the stacking interactions of these nucleotides against the base of the stem. The use of a dangling 3' adenosine nucleotide represents an easy method to significantly improve the quality of NMR spectra of RNA molecules

  3. 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

  4. Techniques and approaches to proton NMR imaging of the head

    International Nuclear Information System (INIS)

    Pykett, I.L.; Buonanno, F.S.; Brady, T.J.; Kistler, J.P.

    1983-01-01

    The next few years will undoubtedly see a refinement of proton imaging technology and a broader data base will indicate to what extent proton relaxation parameters are able to detect and characterize disease. In addition, it is likely that imaging of other nuclei (e.g. 31 P, 23 Na, 19 F) will become a reality, although it must be stated that due to their inherently lower sensitivity to NMR detection and/or lower physiological concentration, clinical images of nuclei other than 1 H will undoubtedly have a low spatial resolution and may require relatively long imaging times. Nonetheless, herein lies the exciting possibility of non-invasive metabolic or functional imaging. The realm of NMR contrast agents is just beginning to be explored, and developments in high-speed imaging indicate useful applications in cardiology. So whilst improvements in image quality can be expected, as was the case with X-ray CT, the application of NMR in medicine will diversify to yield information of a more specifically functional nature. This, together with the very low attendant biological risk, heralds a bright future for NMR in clinical diagnosis

  5. From proton nuclear magnetic resonance spectra to pH. Assessment of {sup 1}H NMR pH indicator compound set for deuterium oxide solutions

    Energy Technology Data Exchange (ETDEWEB)

    Tynkkynen, Tuulia, E-mail: tuulia.tynkkynen@uku.fi [Laboratory of Chemistry, Department of Biosciences, University of Kuopio, PO Box 1627, 70211 Kuopio (Finland); Tiainen, Mika; Soininen, Pasi; Laatikainen, Reino [Laboratory of Chemistry, Department of Biosciences, University of Kuopio, PO Box 1627, 70211 Kuopio (Finland)

    2009-08-19

    In this study, a protocol for pH determination from D{sub 2}O samples using {sup 1}H NMR pH indicator compounds was developed and assessed by exploring the pH-dependency of 13 compounds giving pH-dependent {sup 1}H NMR signals. The indicators cover the pH range from pH* 0 to 7.2. Equations to transform the indicator chemical shifts to pH estimates are given here for acetic acid, formic acid, chloroacetic acid, dichloroacetic acid, creatine, creatinine, glycine, histidine, 1,2,4-triazole, and TSP (2,2,3,3-tetradeutero-3-(trimethylsilyl)-propionic acid). To characterize the method in presence of typical solutes, the effects of common metabolites, albumin and ionic strength were also evaluated. For the ionic strengths, the effects were also modelled. The experiments showed that the use of pH sensitive {sup 1}H NMR chemical shifts allows the pH determination of typical metabolite solutions with accuracy of 0.01-0.05 pH units. Also, when the ionic strength is known with accuracy better than 0.1 mol dm{sup -3} and the solute concentrations are low, pH{sub nmr}{sup *} (the NMR estimate of pH) can be assumed to be within 0.05 pH units from potentiometrically determined pH.

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

    International Nuclear Information System (INIS)

    Quibilan, E.I.

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

  7. High-resolution proton NMR spectroscopy of cerebrospinal fluid: methodological issues and potential clinical applications

    International Nuclear Information System (INIS)

    Kriat, M.; Nicoli, F.; Vion-Dury, J.; Confort-Gouny, S.; Cozzone, P.J.; Nicoli, F.; Gastaut, J.L.; Dano, P.; Grisoli, F.

    1991-01-01

    High resolution proton nuclear magnetic resonance (NMR) spectroscopy is a new analytical technique which allows to readily identify and quantitate a variety of key metabolites in cerebrospinal fluid (CSF) in relation to normal and pathological brain activity. Proton NMR spectroscopy can be performed on native CSF, with or without addition of exchange reagent (NH 4 Cl). The analysis of native CSF provides qualitative information (identification) of metabolites or xenobiotics present in the fluid. Alternately, CSF can be lyophilized and dissolved in deuterated water. This concentration offers 2 advantages: additional compounds are detected and a precise quantification of all CSF metabolites can be obtained. Both protocols require a very small volume of CFS (1-2 ml). The high informational content available on the NMR spectra of CSF, the ease-of-use of NMR spectroscopy and its cost effectiveness concur to predict that this analytical approach will keep developing to completement the array of existing tests which are already routinely performed on CSF. 6 figs [fr

  8. Conformation of antifreeze glycoproteins as determined from conformational energy calculations and fully assigned proton NMR spectra

    International Nuclear Information System (INIS)

    Bush, C.A.; Rao, B.N.N.

    1986-01-01

    The 1 H NMR spectra of AFGP's ranging in molecular weight from 2600 to 30,000 Daltons isolated from several different species of polar fish have been measured. The spectrum of AFGP 1-4 from Pagothenia borchgrevinki with an average of 30 repeating subunits has a single resonance for each proton of the glycotripeptide repeating unit, (ala-[gal-(β-1→3) galNAc-(α--O-]thr-ala)/sub n/. Its 1 H NMR spectrum including resonances of the amide protons has been completely assigned. Coupling constants and nuclear Overhauser enhancements (n.O.e.) between protons on distant residues imply conformational order. The 2600 dalton molecular weight glycopeptides (AFGP-8) have pro in place of ala at certain specific points in the sequence and AFGP-8R of Eleginus gracilis has arg in place of one thr. The resonances of pro and arg were assigned by decoupling. The resonances of the carboxy and amino terminals have distinct chemical shifts and were assigned in AFGP-8 of Boreogadus saida by titration. n.O.e. between α--protons and amide protons of the adjacent residue (sequential n.O.e.) were used in assignments of additional resonances and to assign the distinctive resonances of thr followed by pro. Conformational energy calculations on the repeating glycotripeptide subunit of AFGP show that the α--glucosidic linkage has a fixed conformation while the β--linkage is less rigid. A conformational model for AFGP 1-4, which is based on the calculations has the peptide in an extended left-handed helix with three residues per turn similar to polyproline II. The model is consistent with CD data, amide proton coupling constants, temperature dependence of amide proton chemical shifts

  9. Evaluation of human thyroid tumors by proton nuclear magnetic resonance

    International Nuclear Information System (INIS)

    deCertaines, J.; Herry, J.Y.; Lancien, G.; Benoist, L.; Bernard, A.M.; LeClech, G.

    1982-01-01

    Proton nuclear magnetic resonance (NMR) was used in a study of 40 patients with thyroid tumors following partial or total thyroidectomy. Three patient groups were considered: those with nodules showing increased uptake, those with solitary nodules with decreased uptake, and those with multinodular goiters. Spin-lattice and spin-spin relaxation times (T 1 and T 2 ) were measured on samples of nodular and extranodular tissue from each patient. Increased T 1 and T 2 were observed for benign cold nodules, an increase in T 1 alone for nodules with increased uptake, and a wide fluctuation in T 1 and T 2 for multinodular goiters. The four cancers in the series did not show a distinctive proton NMR pattern in comparison with the other nodular structures studied. The results point to the feasibility of applying NMR techniques to the detection of thyroid disease

  10. Multivariate analysis of fingerprinting of majority secondary metabolites of propolis of Costa Rica using proton nuclear magnetic resonance (1H-NMR)

    International Nuclear Information System (INIS)

    Umana Rojas, Eduardo

    2013-01-01

    Propolis is produced by Apis mellifera bees from resins of plants that are found around the apiary. The chemical composition is highly variable and Costa Rica has reported without studies of characterization to define the types of propolis in the country. 119 samples were collected from beekeeping areas of the country. The spectrum of 1 H-NMR and its antioxidant activity against DPPH radical were measured. The spectra have been divided into 243 blocks of 0,04 ppm and processed with the Minitab software for multivariate analysis. 99 of the samples collected were used for construction of models for the valuation of the predictive ability of the model have been used coefficients of determination (R 2 ) of prediction by the software and the remaining 20 samples. The existence of three types of propolis with chemically different metabolomes were determined by principal component analysis (PCA). A prediction model was constructed by analysis of partial least squares (PLS). The prediction model has allowed to classify a propolis according to the level of anti-oxidant activity (AAO), high (type I and II) or low (type III) from the spectrum of 1 H-NMR. The R 2 has been 0.88 and R 2 prediction of 0, 718 for new samples. The n-coniferyl benzoate of group I and nemorosone of the group II as two discriminated antioxidants among the groups I and II were isolated and high concentration levels of these compounds have been differentiated with respect to type III. This has allowed the construction of a linear discriminant model with a success rate of 100% for the samples used for formulation and 92,9 for the prediction of different samples. The classification systems could be applied to the standardization of the quality of propolis from Costa Rica for future medicinal or cosmetic applications that take advantage of its antioxidant properties. Also, the methylated derivative has isolated and identified of the n-coniferyl benzoate thereof propolis than was obtained his counterpart

  11. Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra

    Energy Technology Data Exchange (ETDEWEB)

    Mercier, Pascal; Lewis, Michael J.; Chang, David, E-mail: dchang@chenomx.com [Chenomx Inc (Canada); Baker, David [Pfizer Inc (United States); Wishart, David S. [University of Alberta, Department of Computing Science and Biological Sciences (Canada)

    2011-04-15

    Nuclear magnetic resonance (NMR) and Mass Spectroscopy (MS) are the two most common spectroscopic analytical techniques employed in metabolomics. The large spectral datasets generated by NMR and MS are often analyzed using data reduction techniques like Principal Component Analysis (PCA). Although rapid, these methods are susceptible to solvent and matrix effects, high rates of false positives, lack of reproducibility and limited data transferability from one platform to the next. Given these limitations, a growing trend in both NMR and MS-based metabolomics is towards targeted profiling or 'quantitative' metabolomics, wherein compounds are identified and quantified via spectral fitting prior to any statistical analysis. Despite the obvious advantages of this method, targeted profiling is hindered by the time required to perform manual or computer-assisted spectral fitting. In an effort to increase data analysis throughput for NMR-based metabolomics, we have developed an automatic method for identifying and quantifying metabolites in one-dimensional (1D) proton NMR spectra. This new algorithm is capable of using carefully constructed reference spectra and optimizing thousands of variables to reconstruct experimental NMR spectra of biofluids using rules and concepts derived from physical chemistry and NMR theory. The automated profiling program has been tested against spectra of synthetic mixtures as well as biological spectra of urine, serum and cerebral spinal fluid (CSF). Our results indicate that the algorithm can correctly identify compounds with high fidelity in each biofluid sample (except for urine). Furthermore, the metabolite concentrations exhibit a very high correlation with both simulated and manually-detected values.

  12. Towards automatic metabolomic profiling of high-resolution one-dimensional proton NMR spectra

    International Nuclear Information System (INIS)

    Mercier, Pascal; Lewis, Michael J.; Chang, David; Baker, David; Wishart, David S.

    2011-01-01

    Nuclear magnetic resonance (NMR) and Mass Spectroscopy (MS) are the two most common spectroscopic analytical techniques employed in metabolomics. The large spectral datasets generated by NMR and MS are often analyzed using data reduction techniques like Principal Component Analysis (PCA). Although rapid, these methods are susceptible to solvent and matrix effects, high rates of false positives, lack of reproducibility and limited data transferability from one platform to the next. Given these limitations, a growing trend in both NMR and MS-based metabolomics is towards targeted profiling or “quantitative” metabolomics, wherein compounds are identified and quantified via spectral fitting prior to any statistical analysis. Despite the obvious advantages of this method, targeted profiling is hindered by the time required to perform manual or computer-assisted spectral fitting. In an effort to increase data analysis throughput for NMR-based metabolomics, we have developed an automatic method for identifying and quantifying metabolites in one-dimensional (1D) proton NMR spectra. This new algorithm is capable of using carefully constructed reference spectra and optimizing thousands of variables to reconstruct experimental NMR spectra of biofluids using rules and concepts derived from physical chemistry and NMR theory. The automated profiling program has been tested against spectra of synthetic mixtures as well as biological spectra of urine, serum and cerebral spinal fluid (CSF). Our results indicate that the algorithm can correctly identify compounds with high fidelity in each biofluid sample (except for urine). Furthermore, the metabolite concentrations exhibit a very high correlation with both simulated and manually-detected values.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2013-06-15

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

  14. Membrane lipids protected from oxidation by red wine tannins: a proton NMR study.

    Science.gov (United States)

    Furlan, Aurélien L; Jobin, Marie-Lise; Buchoux, Sébastien; Grélard, Axelle; Dufourc, Erick J; Géan, Julie

    2014-12-01

    Dietary polyphenols widespread in vegetables and beverages like red wine and tea have been reported to possess antioxidant properties that could have positive effects on human health. In this study, we propose a new in situ and non-invasive method based on proton liquid-state nuclear magnetic resonance (NMR) to determine the antioxidant efficiency of red wine tannins on a twice-unsaturated phospholipid, 1,2-dilinoleoyl-sn-glycero-3-phosphocholine (DLiPC), embedded in a membrane model. Four tannins were studied: (+)-catechin (C), (-)-epicatechin (EC), (-)-epicatechin gallate (ECG), and (-)-epigallocatechin gallate (EGCG). The lipid degradation kinetics was determined by measuring the loss of the bis-allylic protons during oxidation induced by a radical initiator, 2,2'-Azobis(2-methylpropionamidine) dihydrochloride (AAPH). The antioxidant efficiency, i.e. the ability of tannins to slow down the lipid oxidation rate, was shown to be higher for galloylated tannins, ECG and EGCG. Furthermore, the mixture of four tannins was more efficient than the most effective tannin, EGCG, demonstrating a synergistic effect. To better understand the antioxidant action mechanism of polyphenols on lipid membranes, the tannin location was investigated by NMR and molecular dynamics. A correlation between antioxidant action of tannins and their location at the membrane interface (inserted at the glycerol backbone level) could thus be established. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

  15. Proton-rich nuclear statistical equilibrium

    International Nuclear Information System (INIS)

    Seitenzahl, I.R.; Timmes, F.X.; Marin-Lafleche, A.; Brown, E.; Magkotsios, G.; Truran, J.

    2008-01-01

    Proton-rich material in a state of nuclear statistical equilibrium (NSE) is one of the least studied regimes of nucleosynthesis. One reason for this is that after hydrogen burning, stellar evolution proceeds at conditions of an equal number of neutrons and protons or at a slight degree of neutron-richness. Proton-rich nucleosynthesis in stars tends to occur only when hydrogen-rich material that accretes onto a white dwarf or a neutron star explodes, or when neutrino interactions in the winds from a nascent proto-neutron star or collapsar disk drive the matter proton-rich prior to or during the nucleosynthesis. In this Letter we solve the NSE equations for a range of proton-rich thermodynamic conditions. We show that cold proton-rich NSE is qualitatively different from neutron-rich NSE. Instead of being dominated by the Fe-peak nuclei with the largest binding energy per nucleon that have a proton-to-nucleon ratio close to the prescribed electron fraction, NSE for proton-rich material near freezeout temperature is mainly composed of 56Ni and free protons. Previous results of nuclear reaction network calculations rely on this nonintuitive high-proton abundance, which this Letter explains. We show how the differences and especially the large fraction of free protons arises from the minimization of the free energy as a result of a delicate competition between the entropy and nuclear binding energy.

  16. Measuring proton shift tensors with ultrafast MAS NMR.

    Science.gov (United States)

    Miah, Habeeba K; Bennett, David A; Iuga, Dinu; Titman, Jeremy J

    2013-10-01

    A new proton anisotropic-isotropic shift correlation experiment is described which operates with ultrafast MAS, resulting in good resolution of isotropic proton shifts in the detection dimension. The new experiment makes use of a recoupling sequence designed using symmetry principles which reintroduces the proton chemical shift anisotropy in the indirect dimension. The experiment has been used to measure the proton shift tensor parameters for the OH hydrogen-bonded protons in tyrosine·HCl and citric acid at Larmor frequencies of up to 850 MHz. Copyright © 2013 Elsevier Inc. All rights reserved.

  17. Proton NMR studies of creatine in human erythrocytes

    Energy Technology Data Exchange (ETDEWEB)

    Kuchel, P W; Chapman, B E [Sydney Univ. (Australia). Dept. of Biochemistry

    1983-09-01

    Proton spin-echo nuclear magnetic resonance spectroscopy was used to measure the relative levels of some metabolites in intact human erythrocytes that had been fractionated by density gradient centrifugation. Age dependent changes in the concentrations of free glycine, choline and ergothioneine were seen for the first time, while glutathione was essentially invariant. In addition, there was a 10-fold decrease in creatine levels from the youngest to oldest cells. This confirms earlier reports and provides a simple explanation for the variable creatine resonance intensities seen in spectra obtained from different erythrocyte samples prepared from the same donor. The different chemical shifts of the methylene resonances of creatine and creatine phosphate was demonstrated and hence confirmed that the bulk of the creatine in intact erythrocytes is not phosphorylated. The chemical shift difference enabled the monitoring of the creatine phosphokinase catalysed reaction in lysates to which the rabbit muscle enzyme had been added. This experiment indicated that the enzyme is not significantly inhibited by factors in the lysates, and introduced a new means of assaying the in situ activity of the enzyme.

  18. Proton NMR studies of creatine in human erythrocytes

    International Nuclear Information System (INIS)

    Kuchel, P.W.; Chapman, B.E.

    1983-01-01

    Proton spin-echo nuclear magnetic resonance spectroscopy was used to measure the relative levels of some metabolites in intact human erythrocytes that had been fractionated by density gradient centrifugation. Age dependent changes in the concentrations of free glycine, choline and ergothioneine were seen for the first time, while glutathione was essentially invariant. In addition, there was a 10-fold decrease in creatine levels from the youngest to oldest cells. This confirms earlier reports and provides a simple explanation for the variable creatine resonance intensities seen in spectra obtained from different erythrocyte samples prepared from the same donor. The different chemical shifts of the methylene resonances of creatine and creatine phosphate was demonstrated and hence confirmed that the bulk of the creatine in intact erythrocytes is not phosphorylated. The chemical shift difference enabled the monitoring of the creatine phosphokinase catalysed reaction in lysates to which the rabbit muscle enzyme had been added. This experiment indicated that the enzyme is not significantly inhibited by factors in the lysates, and introduced a new means of assaying the in situ activity of the enzyme. (author)

  19. TU-EF-BRA-01: NMR and Proton Density MRI of the 1D Patient

    International Nuclear Information System (INIS)

    Wolbarst, A.

    2015-01-01

    NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common

  20. TU-EF-BRA-01: NMR and Proton Density MRI of the 1D Patient

    Energy Technology Data Exchange (ETDEWEB)

    Wolbarst, A. [Univ Kentucky (United States)

    2015-06-15

    NMR, and Proton Density MRI of the 1D Patient - Anthony Wolbarst Net Voxel Magnetization, m(x,t). T1-MRI; The MRI Device - Lisa Lemen ‘Classical’ NMR; FID Imaging in 1D via k-Space - Nathan Yanasak Spin-Echo; S-E/Spin Warp in a 2D Slice - Ronald Price Magnetic resonance imaging not only reveals the structural, anatomic details of the body, as does CT, but also it can provide information on the physiological status and pathologies of its tissues, like nuclear medicine. It can display high-quality slice and 3D images of organs and vessels viewed from any perspective, with resolution better than 1 mm. MRI is perhaps most extraordinary and notable for the plethora of ways in which it can create unique forms of image contrast, reflective of fundamentally different biophysical phenomena. As with ultrasound, there is no risk from ionizing radiation to the patient or staff, since no X-rays or radioactive nuclei are involved. Instead, MRI harnesses magnetic fields and radio waves to probe the stable nuclei of the ordinary hydrogen atoms (isolated protons) occurring in water and lipid molecules within and around cells. MRI consists, in essence, of creating spatial maps of the electromagnetic environments around these hydrogen nuclei. Spatial variations in the proton milieus can be related to clinical differences in the biochemical and physiological properties and conditions of the associated tissues. Imaging of proton density (PD), and of the tissue proton spin relaxation times known as T1 and T2, all can reveal important clinical information, but they do so with approaches so dissimilar from one another that each is chosen for only certain clinical situations. T1 and T2 in a voxel are determined by different aspects of the rotations and other motions of the water and lipid molecules involved, as constrained by the local biophysical surroundings within and between its cells – and they, in turn, depend on the type of tissue and its state of health. Three other common

  1. 1H-NMR and photochemically-induced dynamic nuclear polarization studies on bovine pancreatic phospholipase A2

    NARCIS (Netherlands)

    Egmond, M.R.; Slotboom, A.J.; Haas, G.H. de; Dijkstra, Klaas; Kaptein, R.

    1980-01-01

    Proton-NMR resonances of trytophan 3 and tyrosine 69 in bovine pancreatic phospholipase A2, its pro-enzyme and in Ala1-transaminated protein were assigned using photochemically-induced dynamic nuclear polarization (photo-CIDNP) as such or in combination with spin-echo measurements. In addition

  2. Proton nuclear magnetic resonance in paramagnetic CoCl2.6H2O

    International Nuclear Information System (INIS)

    Oravcova, J.; Murin, J.; Rakos, M.; Olcak, D.

    1978-01-01

    Nuclear magnetic resonance (NMR) is studied of protons of the crystal water of paramagnetic CoCl 2 .6H 2 O. The measurements were carried out on powdered samples at room temperature, for values of the external magnetic field ranging from 0.3 to 1.0 T. The NMR signals of protons of the crystal water exhibit asymmetric shape which changes with the applied external magnetic field. We found that the second moment of the resonance line shows a linear dependence on the square of the induction of the externally applied magnetic field. The cause of the asymmetry of the NMR line of protons of the crystal water and the dependence of the second moment of the resonance line on the induction of external magnetic field are interpreted. (author)

  3. Nuclear structure at the proton dripline

    International Nuclear Information System (INIS)

    Maglione, Enrico; Ferreira, Lidia S.; Costa Lopes, Miguel

    2007-01-01

    Recent studies with exotic nuclei far from the stability region, lead to the discovery of one and two proton radioactivity, from ground state of spherical, as well as deformed nuclei. Isomeric decay and fine structure were also measured, and in some cases, a prompt proton and alpha particle emission was observed. It was established that, the majority of prompt particle decays proceeds from superdeformed initial states, into spherical daughter states, revealing a change of deformation during the decay. Proton radioactivity has been the unique way to probe nuclear structure mechanisms in this region of stability. Since proton emitters lie beyond the proton drip-line, they also give the possibility of observing Nilsson resonances. In fact, the experimental data on proton radioactivity in regionswhere theoretical models predict a certain deformation for the nucleus is consistent with the idea that the proton was in a single particle resonance state, in the field of the daughter nucleus. An important aspect of such calculations is the inclusion of the nuclear structure properties of the core,like the rotational spectrum of the daughter nucleus, and the pairing residual interaction. We will address various questions concerning what we have learned from the data and how far our theoretical models have taken us in the region of neutron deficient nuclei at the borders of stability. (Author)

  4. Ground-state magnetization of the molecular cluster Mn12O12-acetate as seen by proton NMR

    International Nuclear Information System (INIS)

    Furukawa, Y.; Watanabe, K.; Kumagai, K.; Jang, Z. H.; Lascialfari, A.; Borsa, F.; Gatteschi, D.

    2000-01-01

    1 H nuclear magnetic resonance (NMR) measurements have been carried out in Mn 12 O 12 -acetate clusters at low temperature in order to investigate microscopically the static and dynamic magnetic properties of the molecule in its high-spin S=10 ground state. Below liquid helium temperature it is found that the local hyperfine fields at the proton sites are static as expected for the very slow superparamagnetic relaxation of Mn 12 O 12 at low temperature. The magnitude and distribution of the hyperfine fields can be reproduced to a good approximation by considering only the dipolar interaction of protons with the local Mn magnetic moments and by assigning the magnitude and orientation of the local moments of the different Mn 3+ and Mn 4+ ions according to an accepted coupling scheme for the total S=10 ground state. The relaxation time of the macroscopic magnetization of the cluster was measured by monitoring the change of the intensity of the 1 H-NMR shifted lines following inversion of the applied magnetic field. This is possible because the sudden change of the field orientation changes the sign of the shift of the NMR lines in the proton spectrum. Although important differences are noticed, the relaxation time of the magnetization as measured indirectly by the 1 H-NMR method is comparable to the one obtained directly with a superconducting quantum interference device magnetometer. In particular we could reproduce the minima in the relaxation time as a function of magnetic field at the fields for level crossing, minima which are considered to be a signature of the quantum tunneling of the magnetization

  5. Two- and three-dimensional proton NMR studies of apo-neocarzinostatin

    International Nuclear Information System (INIS)

    Xiaolian Gao; Burkhart, W.

    1991-01-01

    Neocarzinostatin (NCS) is an antitumor protein from Streptomyces carzinostaticus that is identical in apo-protein sequence with mitomalcin (MMC) from Streptomyces malayensis. The authors describe the use of apo-NCS as a model system for applying combined two-and three-dimensional (2D and 3D) proton NMR spectroscopy to the structure determination of proteins without isotope labeling. Strategies aimed at accurately assigning overlapped 2D cross-peaks by using semiautomated combined 2D and 3D data analysis are developed. Using this approach, they have assigned 99% of the protons, including those of the side chains, and identified about 1,270 intra- and interresidue proton-proton interactions (fixed distances are not included) in apo-NCS. Comparing these results with those reported recently on 2D NMR studies of apo-NCS demonstrated advantages of proton 3D NMR spectroscopy in protein spectral assignments. They are able to obtain more complete proton resonance and secondary structural assignments and find several misassignments in the earlier report. Strategies utilized in this work should be useful for developing automation procedures for spectral assignments

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

    International Nuclear Information System (INIS)

    Neumann, J.M.; Macquaire, F.

    1991-01-01

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

  7. Amide proton exchange rates of a bound pepsin inhibitor determined by isotope-edited proton NMR experiments

    International Nuclear Information System (INIS)

    Fesik, S.W.; Luly, J.R.; Stein, H.H.; BaMaung, N.

    1987-01-01

    From a series of isotope-edited proton NMR spectra, amide proton exchange rates were measured at 20 C, 30 C, and 40 0 C for a tightly bound 15 N-labeled tripeptide inhibitor of porcine pepsin (IC50 = 1.7 X 10(-) M). Markedly different NH exchange rates were observed for the three amide protons of the bound inhibitor. The P1 NH exchanged much more slowly than the P2 NH and P3 NH. These results are discussed in terms of the relative solvent accessibility in the active site and the role of the NH protons of the inhibitor for hydrogen bonding to the enzyme. In this study a useful approach is demonstrated for obtaining NH exchange rates on ligands bound to biomacromolecules, the knowledge of which could be of potential utility in the design of therapeutically useful nonpeptide enzyme inhibitors from peptide leads

  8. Solid-state NMR analysis of membrane proteins and protein aggregates by proton detected spectroscopy

    International Nuclear Information System (INIS)

    Zhou, Donghua H.; Nieuwkoop, Andrew J.; Berthold, Deborah A.; Comellas, Gemma; Sperling, Lindsay J.; Tang, Ming; Shah, Gautam J.; Brea, Elliott J.; Lemkau, Luisel R.; Rienstra, Chad M.

    2012-01-01

    Solid-state NMR has emerged as an important tool for structural biology and chemistry, capable of solving atomic-resolution structures for proteins in membrane-bound and aggregated states. Proton detection methods have been recently realized under fast magic-angle spinning conditions, providing large sensitivity enhancements for efficient examination of uniformly labeled proteins. The first and often most challenging step of protein structure determination by NMR is the site-specific resonance assignment. Here we demonstrate resonance assignments based on high-sensitivity proton-detected three-dimensional experiments for samples of different physical states, including a fully-protonated small protein (GB1, 6 kDa), a deuterated microcrystalline protein (DsbA, 21 kDa), a membrane protein (DsbB, 20 kDa) prepared in a lipid environment, and the extended core of a fibrillar protein (α-synuclein, 14 kDa). In our implementation of these experiments, including CONH, CO(CA)NH, CANH, CA(CO)NH, CBCANH, and CBCA(CO)NH, dipolar-based polarization transfer methods have been chosen for optimal efficiency for relatively high protonation levels (full protonation or 100 % amide proton), fast magic-angle spinning conditions (40 kHz) and moderate proton decoupling power levels. Each H–N pair correlates exclusively to either intra- or inter-residue carbons, but not both, to maximize spectral resolution. Experiment time can be reduced by at least a factor of 10 by using proton detection in comparison to carbon detection. These high-sensitivity experiments are especially important for membrane proteins, which often have rather low expression yield. Proton-detection based experiments are expected to play an important role in accelerating protein structure elucidation by solid-state NMR with the improved sensitivity and resolution.

  9. NMR evidence for protonated tetraethyl p-tert-butylcalix[4]arene tetracacetate

    Czech Academy of Sciences Publication Activity Database

    Kříž, Jaroslav; Dybal, Jiří; Makrlík, E.; Vaňura, P.

    2007-01-01

    Roč. 81, č. 7 (2007), s. 1321-1326 ISSN 0137- 5083 Institutional research plan: CEZ:AV0Z40500505 Keywords : calix[4]arene * protonation * NMR * acetonitrile Subject RIV: CC - Organic Chemistry Impact factor: 0.483, year: 2007

  10. Proton nuclear magnetic resonance spectroscopy of plasma lipoproteins in malignancy

    International Nuclear Information System (INIS)

    Nabholtz, J.M.; Rossignol, A.; Farnier, M.; Gambert, P.; Tremeaux, J.C.; Friedman, S.; Guerrin, J.

    1988-01-01

    A recent study described a method of detecting malignant tumors by water-supressed proton nuclear magnetic resonance (1 H NMR) study of plasma. We performed a similar study of the W 1/2, a mean of the full width at half height of the resonances of the methyl and methylene groups of the lipids of plasma lipoproteins which is inversely related to the spin-spin apparent relaxation time (T 2 * ). W 1/2 values were measured at a fixed baseline width of 310 Hz. The study was prospective and blinded and comprised 182 subjects consisting of 40 controls, 68 patients with untreated malignancies, 45 with malignant tumors undergoing therapy and 29 benign tumor patients. No differences were seen between any groups that could serve as a basis for a useful clinical test. The major difficulty in the determination of W 1/2 was due to interference of metabolite protons (particularly lactate) within the lipoprotein resonance signal. Triglyceride level was seen to correlate inversely with W 1/2 within malignant patient groups. These discrepant results may be related to differing triglyceride-rich very low density lipoprotein (VLDL) levels in the ;atient populations of each study. We conclude that the water-suppressed 1H NMR of plasma lipoproteins is not a valid measurement for assessing malignancy. (orig.)

  11. Nuclear reactions excited by recoil protons on a nuclear reactor

    International Nuclear Information System (INIS)

    Mukhammedov, S.; Khaydarov, A.; Barsukova, E.G.

    2006-01-01

    The nuclear reactions excited by recoil protons and of the detection possibility of the various chemical elements with the use of these secondary nucleus reactions were investigated. The recoil protons are produced on a nuclear reactor in the result of (n, p) inelastic and elastic scattering interaction of fast neutrons with nuclei of hydrogen. It is well known that the share of fast neutrons in energetic spectrum of reactor's neutrons in comparison with the share of thermal neutrons is small. . Consequently, the share of recoil protons produced in the result of fast neutron interaction with nuclei of light elements, capable to cause the nuclear reactions, is also small, des, due to Coulomb barrier of nuclei the recoil protons can cause the nuclear reactions only on nuclei of light and some middle elements. Our studies show that observable yields have radio nuclides excited in the result of nuclear reactions on Li, B, O, V and Cu. Our experimental results have demonstrated that the proton activation analysis based on the application of secondary nuclear reactions is useful technique to determine large contents of various light and medium chemical elements. Detection limits for studied chemical elements are estimated better than 10 ppm

  12. Line-narrowing in proton-detected nitrogen-14 NMR

    Science.gov (United States)

    Cavadini, Simone; Vitzthum, Veronika; Ulzega, Simone; Abraham, Anuji; Bodenhausen, Geoffrey

    2010-01-01

    In solids spinning at the magic angle, the indirect detection of single-quantum (SQ) and double-quantum (DQ) 14N spectra ( I = 1) via spy nuclei S = 1/2 such as protons can be achieved in the manner of heteronuclear single- or multiple-quantum correlation (HSQC or HMQC) spectroscopy. The HMQC method relies on the excitation of two-spin coherences of the type T11IT11S and T21IT11S at the beginning of the evolution interval t1. The spectra obtained by Fourier transformation from t1 to ω1 may be broadened by the homogenous decay of the transverse terms of the spy nuclei S. This broadening is mostly due to homonuclear dipolar S- S' interactions between the proton spy nuclei. In this work we have investigated the possibility of inserting rotor-synchronized symmetry-based C or R sequences and decoupling schemes such as Phase-Modulated Lee-Goldburg (PMLG) sequences in the evolution period. These schemes reduce the homonuclear proton-proton interactions and lead to an enhancement of the resolution of both SQ and DQ proton-detected 14N HMQC spectra. In addition, we have investigated the combination of HSQC with symmetry-based sequences and PMLG and shown that the highest resolution in the 14N dimension is achieved by using HSQC in combination with symmetry-based sequences of the R-type. We show improvements in resolution in samples of L-alanine and the tripeptide ala-ala-gly (AAG). In particular, for L-alanine the width of the 14N SQ peak is reduced from 2 to 1.2 kHz, in agreement with simulations. We report accurate measurements of quadrupolar coupling constants and asymmetry parameters for amide 14N in AAG peptide bonds.

  13. NMR clinical imaging and spectroscopy: Its impact on nuclear medicine

    International Nuclear Information System (INIS)

    1990-01-01

    This is a collection of four papers describing aspects of past and future use of nuclear magnetic resonance as a clinical diagnostic tool. The four papers are entitled (1) What Does NMR Offer that Nuclear Medicine Does Not? by Jerry W. Froelich, (2) Oncological Imaging: Now, Future and Impact Jerry W. Froelich, (3) Magnetic Resonance Spectroscopy/Spectroscopic Imaging and Nuclear Medicine: Past, Present and Future by H. Cecil Charles, and (4) MR Cardiology: Now, Future and Impact by Robert J. Herfkens

  14. Proton NMR studies on Megaphaera elsdenii flavodoxin : structure elucidation by 2D-NMR and implications

    NARCIS (Netherlands)

    Mierlo, van C.

    1990-01-01

    1H NMR techniques have been applied for a thorough study of the uncrystallizable Megasphaera elsdenii flavodoxin in its three redox states. The aim of the research project described in this thesis was to obtain answers regarding questions

  15. NMR studies of proton exchange kinetics in aqueous formaldehyde solutions.

    Science.gov (United States)

    Rivlin, Michal; Eliav, Uzi; Navon, Gil

    2014-05-01

    Aqueous solutions of formaldehyde, formalin, are commonly used for tissue fixation and preservation. Treatment with formalin is known to shorten the tissue transverse relaxation time T2. Part of this shortening is due to the effect of formalin on the water T2. In the present work we show that the shortening of water T2 is a result of proton exchange between water and the major constituent of aqueous solutions of formaldehyde, methylene glycol. We report the observation of the signal of the hydroxyl protons of methylene glycol at 2ppm to high frequency of the water signal that can be seen at low temperatures and at pH range of 6.0±1.5 and, at conditions where it cannot be observed by the single pulse experiment, it can be detected indirectly through the water signal by the chemical exchange saturation transfer (CEST) experiment. The above finding made it possible to obtain the exchange rate between the hydroxyl protons of the methylene glycol and water in aqueous formaldehyde solutions, either using the dispersion of the spin-lattice relaxation rate in the rotating frame (1/T1ρ) or, at the slow exchange regime, from the line width hydroxyl protons of methylene glycol. The exchange rate was ∼10(4)s(-1) at pH 7.4 and 37°C, the activation energy, 50.2kJ/mol and its pH dependence at 1.1°C was fitted to: k (s(-1))=520+6.5×10(7)[H(+)]+3.0×10(9)[OH(-)]. Copyright © 2014. Published by Elsevier Inc.

  16. Anatomising proton NMR spectra with pure shift 2D J-spectroscopy: A cautionary tale

    Science.gov (United States)

    Kiraly, Peter; Foroozandeh, Mohammadali; Nilsson, Mathias; Morris, Gareth A.

    2017-09-01

    Analysis of proton NMR spectra has been a key tool in structure determination for over 60 years. A classic tool is 2D J-spectroscopy, but common problems are the difficulty of obtaining the absorption mode lineshapes needed for accurate results, and the need for a 45° shear of the final 2D spectrum. A novel 2D NMR method is reported here that allows straightforward determination of homonuclear couplings, using a modified version of the PSYCHE method to suppress couplings in the direct dimension. The method illustrates the need for care when combining pure shift data acquisition with multiple pulse methods.

  17. Nuclear magnetic resonance apparatus having semitoroidal RF coil for use in topical NMR and NMR imaging

    International Nuclear Information System (INIS)

    Fukushima, E.; Assink, R.A.; Roeder, S.B.W.; Gibson, A.A.V.

    1984-01-01

    An improved nuclear magnetic resonance (NMR) apparatus for use in topical magnetic resonance (TMR) spectroscopy and other remote sensing NMR applications includes a semitoroidal radio frequency (rf) coil. The semitoroidal rf coil produces an effective alternating magnetic field at a distance from the poles of the coil, to enable NMR measurements to be taken from selected regions inside an object, particularly human and other living subjects. The semitoroidal rf coil is relatively insensitive to magnetic interference from metallic objects located behind the coil, thereby rendering the coil particularly suited for use in both conventional and superconducting NMR magnets. The semitoroidal NMR coil can be constructed so that it emits little or no excess rf electric field associated with the rf magnetic field, thus avoiding adverse effects due to dielectric heating of the sample or to any other electric field interactions. The coil may be combined with a like orthogonal coil and suitably driven to provide a circularly polarised field; or it may be used in conjunction with a concentrically nested smaller semitoroidal coil to move the maximum field further from the coil assembly. (author)

  18. Analysis of human muscle extracts by proton NMR

    International Nuclear Information System (INIS)

    Venkatasubramanian, P.N.; Barany, M.; Arus, C.

    1986-01-01

    Perchloric acid extracts were prepared from pooled human muscle biopsies from patients diagnosed with scoliosis (SCOL) and cerebral palsy (CP). After neutralization with KOH and removal of perchlorate, the extracts were concentrated by freeze drying and dissolved in 2 H 2 O to contain 120 O.D. units at 280 nm per 0.5 ml. 1 H NMR spectroscopy was performed with the 5 mm probe of a Varian XL300 instrument. Creatine, lactate, carnosine, and choline were the major resonances in the one-dimensional spectra of both extracts. With creatine as reference, 2.5-fold more lactate was found in SCOL than in CP, and a much smaller difference was also found in their carnosine content. Two-dimensional COSY comparison revealed several differences between the two extracts. Taurine, N-acetyl glutamate, glycerophosphoryl choline (or phosphoryl choline) and an unidentified spot were present only in the extract from SCOL but not in that from CP. On the other hand, aspartate, hydroxy-proline, carnitine and glycerophosphoryl ethanolamine were only present in CP but absent in SCOL. Alanine, cysteine, lysine and arginine appeared in both extracts without an apparent intensity difference

  19. Determination of scutellarin in breviscapine preparations using quantitative proton nuclear magnetic resonance spectroscopy

    Directory of Open Access Journals (Sweden)

    Zhenzuo Jiang

    2016-04-01

    Full Text Available The objective of the present study was to develop the selection criteria of proton signals for the determination of scutellarin using quantitative nuclear magnetic resonance (qNMR, which is the main bioactive compound in breviscapine preparations for the treatment of cerebrovascular disease. The methyl singlet signal of 3-(trimethylsilylpropionic-2,2,3,3-d4 acid sodium salt was selected as the internal standard for quantification. The molar concentration of scutellarin was determined by employing different proton signals. To obtain optimum proton signals for the quantification, different combinations of proton signals were investigated according to two selection criteria: the recovery rate of qNMR method and quantitative results compared with those obtained with ultra-performance liquid chromatography. As a result, the chemical shift of H-2′ and H-6′ at δ 7.88 was demonstrated as the most suitable signal with excellent linearity range, precision, and recovery for determining scutellarin in breviscapine preparations from different manufacturers, batch numbers, and dosage forms. Hierarchical cluster analysis was employed to evaluate the determination results. The results demonstrated that the selection criteria of proton signals established in this work were reliable for the qNMR study of scutellarin in breviscapine preparations.

  20. Proton nuclear magnetic resonance studies on brain edema

    International Nuclear Information System (INIS)

    Naruse, S.; Horikawa, Y.; Tanaka, C.; Hirakawa, K.; Nishikawa, H.; Yoshizaki, K.

    1982-01-01

    The water in normal and edematous brain tissues of rats was studied by the pulse nuclear magnetic resonance (NMR) technique, measuring the longitudinal relaxation time (T1) and the transverse relaxation time (T2). In the normal brain, T1 and T2 were single components, both shorter than in pure water. Prolongation and separation of T2 into two components, one fast and one slow, were the characteristic findings in brain edema induced by both cold injury and triethyl tin (TET), although some differences between the two types of edema existed in the content of the lesion and in the degree of changes in T1 and T2 values. Quantitative analysis of T1 and T2 values in their time course relating to water content demonstrated that prolongation of T1 referred to the volume of increased water in tissues examined, and that two phases of T2 reflected the distribution and the content of the edema fluid. From the analysis of the slow component of T2 versus water content during edema formation, it was demonstrated that the increase in edema fluid was steady, and its content was constant during formation of TET-induced edema. On the contrary, during the formation of cold-injury edema, water-rich edema fluid increased during the initial few hours, and protein-rich edema fluid increased thereafter. It was concluded that proton NMR relaxation time measurements may provide new understanding in the field of brain edema research

  1. Interaction of the Saccharomyces cerevisiae α-factor with phospholipid vesicles as revealed by proton and phosphorus NMR

    International Nuclear Information System (INIS)

    Jelicks, L.A.; Broido, M.S.; Becker, J.M.; Naider, F.R.

    1989-01-01

    Proton and phosphorus-31 nuclear magnetic resonance ( 1 H and 31 P NMR) studies of the interaction between a tridecapeptide pheromone, the α-factor of Saccharomyces cerevisiae, and sonicated lipid vesicles are reported. 31 P NMR studies demonstrate that there is interaction of the peptide with the phosphorus headgroups, and quasielastic light scattering (QLS) studies indicate that lipid vesicles increase in size upon addition of peptide. Previous solution (aqueous and DMSO) studies from this laboratory indicate that α-factor is highly flexible with only one long-lived identifiable structural feature, a type II β-turn spanning the central portion of the peptide. Two-dimensional (2D) 1 H nuclear Overhauser effect spectroscopy (NOESY) studies demonstrate a marked ordering of the peptide upon interaction with lipid, suggesting a compact N-terminus, in addition to a stabilized β-turn. In contrast to these results in both solution and lipid environment, Wakamatsu et al. proposed a lipid environment conformation, on the basis of one-dimensional transferred NOE studies in D 2 O, which does not include the β-turn

  2. Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.

    Science.gov (United States)

    Stevens, Joanna S; Byard, Stephen J; Seaton, Colin C; Sadiq, Ghazala; Davey, Roger J; Schroeder, Sven L M

    2014-01-21

    The properties of nitrogen centres acting either as hydrogen-bond or Brønsted acceptors in solid molecular acid-base complexes have been probed by N 1s X-ray photoelectron spectroscopy (XPS) as well as (15)N solid-state nuclear magnetic resonance (ssNMR) spectroscopy and are interpreted with reference to local crystallographic structure information provided by X-ray diffraction (XRD). We have previously shown that the strong chemical shift of the N 1s binding energy associated with the protonation of nitrogen centres unequivocally distinguishes protonated (salt) from hydrogen-bonded (co-crystal) nitrogen species. This result is further supported by significant ssNMR shifts to low frequency, which occur with proton transfer from the acid to the base component. Generally, only minor chemical shifts occur upon co-crystal formation, unless a strong hydrogen bond is formed. CASTEP density functional theory (DFT) calculations of (15)N ssNMR isotropic chemical shifts correlate well with the experimental data, confirming that computational predictions of H-bond strengths and associated ssNMR chemical shifts allow the identification of salt and co-crystal structures (NMR crystallography). The excellent agreement between the conclusions drawn by XPS and the combined CASTEP/ssNMR investigations opens up a reliable avenue for local structure characterization in molecular systems even in the absence of crystal structure information, for example for non-crystalline or amorphous matter. The range of 17 different systems investigated in this study demonstrates the generic nature of this approach, which will be applicable to many other molecular materials in organic, physical, and materials chemistry.

  3. N-acetylated metabolites in urine: proton nuclear magnetic resonance spectroscopic study on patients with inborn errors of metabolism.

    NARCIS (Netherlands)

    Engelke, U.F.H.; Liebrand-van Sambeek, M.L.F.; Jong, J.G.N. de; Leroy, J.G.; Morava, E.; Smeitink, J.A.M.; Wevers, R.A.

    2004-01-01

    BACKGROUND: There is no comprehensive analytical technique to analyze N-acetylated metabolites in urine. Many of these compounds are involved in inborn errors of metabolism. In the present study, we examined the potential of proton nuclear magnetic resonance ((1)H-NMR) spectroscopy as a tool to

  4. Proton-neutron interaction and nuclear structure

    International Nuclear Information System (INIS)

    Casten, R.F.

    1986-01-01

    The pervasive role of the proton-neutron interaction in nuclear structure is discussed. Particular emphasis is given to its influence on the onset of collectivity and deformation, on intruder states, and on the evolution of subshell structure. The N/sub p/N/sub n/ scheme is outlined and some applications of it to collective model calculations and to nuclei far off stability are described. The concept of N/sub p/N/sub n/ multiplets is introduced. 32 refs., 20 figs

  5. NMR magnetic field controller for pulsed nuclear magnetic resonance experiments

    International Nuclear Information System (INIS)

    Scheler, G.; Anacker, M.

    1975-01-01

    A nuclear magnetic resonance controller for magnetic fields, which can also be used for pulsed NMR investigations, is described. A longtime stability of 10 -7 is achieved. The control signal is generated by a modified time sharing circuit with resonance at the first side band of the 2 H signal. An exact calibration of the magnetic field is achieved by the variation of the H 1 - or of the time-sharing frequency. (author)

  6. Comparison of PET and proton NMR imaging in the diagnosis of Alzheimer-type dementia

    International Nuclear Information System (INIS)

    Friedland, R.P.; Budinger, T.F.; Jagust, W.J.; Brant-Zawadzki, M.

    1985-01-01

    Despite recent advances in the understanding of the pathophysiology of Alzheimer's disease (AD), medical personnel remain unable to make the diagnosis noninvasively, except by exclusion. The more recently developed technique of positron emission tomography (PET) has been used with a labeled glucose analogue, ( 18 F)-2-fluoro-2-deoxy-D-glucose (FDG), to noninvasively study glucose metabolism in dementia. Specific regional alterations, particularly in the temporal-parietal cortex, have been found. Nuclear magnetic resonance (NMR) imaging is another powerful new technology that is beginning to be applied to dementia. The authors have compared the findings in PET studies using FDG with NMR imaging in two subjects with Alzheimer-type dementia

  7. Use of acetimidation in the NMR identification of neurophysin lysine protons

    International Nuclear Information System (INIS)

    Sardana, V.; Breslow, E.

    1986-01-01

    Acetimidation of the two lysine residues of neurophysin (NP) results in localized changes in the proton magnetic resonance spectrum, allowing identification of lysine side-chain resonances. Neither peptide-binding nor protein self-association appeared to be significantly altered by acetimidation. Additionally, no significant effect of either peptide-binding or self-association on lysine epsilon-CH 2 protons was seen. However, dimerization-induced NMR changes in the 1.6-1.8 ppm region, associated with lysine β,γ,σ protons, were altered in the acetimidated protein. In particular, while the spectrum of the acetimidated NP monomer was almost identical to that of the native protein, a shoulder at 1.72 ppm in the native protein dimer was shifted upfield in the modified dimer. Additionally the direction of NMR shifts in the 1.6-1.8 ppm region normally associated with peptide binding to the NP dimer appeared to be reversed in the acetimidated protein. Binding-induced and dimerization-induced changes in all other regions of the spectrum were identical in the native and modified proteins. These results suggest that one or both NP lysine residues may be near the dimer subunit interface and indicate an effect of peptide-binding on lysine side-chain environment

  8. Database proton NMR chemical shifts for RNA signal assignment and validation

    Energy Technology Data Exchange (ETDEWEB)

    Barton, Shawn; Heng Xiao [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States); Johnson, Bruce A., E-mail: bruce@onemoonscientific.com [University of Maryland, Baltimore County, Department of Chemistry and Biochemistry (United States); Summers, Michael F., E-mail: summers@hhmi.umbc.edu [University of Maryland, Baltimore County, Howard Hughes Medical Institute (United States)

    2013-01-15

    The Biological Magnetic Resonance Data Bank contains NMR chemical shift depositions for 132 RNAs and RNA-containing complexes. We have analyzed the {sup 1}H NMR chemical shifts reported for non-exchangeable protons of residues that reside within A-form helical regions of these RNAs. The analysis focused on the central base pair within a stretch of three adjacent base pairs (BP triplets), and included both Watson-Crick (WC; G:C, A:U) and G:U wobble pairs. Chemical shift values were included for all 4{sup 3} possible WC-BP triplets, as well as 137 additional triplets that contain one or more G:U wobbles. Sequence-dependent chemical shift correlations were identified, including correlations involving terminating base pairs within the triplets and canonical and non-canonical structures adjacent to the BP triplets (i.e. bulges, loops, WC and non-WC BPs), despite the fact that the NMR data were obtained under different conditions of pH, buffer, ionic strength, and temperature. A computer program (RNAShifts) was developed that enables convenient comparison of RNA {sup 1}H NMR assignments with database predictions, which should facilitate future signal assignment/validation efforts and enable rapid identification of non-canonical RNA structures and RNA-ligand/protein interaction sites.

  9. Nuclear data for proton activation analysis

    Energy Technology Data Exchange (ETDEWEB)

    Mukhammedov, S; Vasidov, A [Institute of Nuclear Physics of Academy of Sciences of Uzbekistan, 702132 Ulugbek, Tashkent (Uzbekistan); Comsan, M N.H. [Nuclear Research Centre, Inshas Cyclotron Facility, AEA 13759 Cairo (Egypt)

    2000-11-15

    The activation analysis with charged particles (ChPAA), as well as proton activation analysis (PAA), mainly requires separately irradiation of thick (thicker than the range of particles) samples and standard. Therefore for simplicity of determination of traces of chemical elements by instrumental PAA the absolute activity of the radionuclides must be known. Consequently we compilated data for nuclear decays (half life, radiation energy and intensity, type of decay, saturation factor), for nuclear reactions (excitation function, threshold energy, Q-value, yields of radionuclides), for the element under study (natural isotopic abundance of the nuclide, which yields the nuclear reaction considered, molar mass), stopping power of the irradiated material and the range of the particle that are used in the calculation of the absolute activity of the radionuclides and for the resolution of a nuclear interference problems of PAA. These data are tabulated. The tables of the radionuclides are presented in dependence on increasing atomic number and radiation energy as well as on methods of the radionuclide formation. The thick target yields of analytical radionuclides are presented versus particle energy.

  10. Nuclear data for proton activation analysis

    International Nuclear Information System (INIS)

    Mukhammedov, S.; Vasidov, A.; Comsan, M.N.H.

    2000-01-01

    The activation analysis with charged particles (ChPAA), as well as proton activation analysis (PAA), mainly requires separately irradiation of thick (thicker than the range of particles) samples and standard. Therefore for simplicity of determination of traces of chemical elements by instrumental PAA the absolute activity of the radionuclides must be known. Consequently we compilated data for nuclear decays (half life, radiation energy and intensity, type of decay, saturation factor), for nuclear reactions (excitation function, threshold energy, Q-value, yields of radionuclides), for the element under study (natural isotopic abundance of the nuclide, which yields the nuclear reaction considered, molar mass), stopping power of the irradiated material and the range of the particle that are used in the calculation of the absolute activity of the radionuclides and for the resolution of a nuclear interference problems of PAA. These data are tabulated. The tables of the radionuclides are presented in dependence on increasing atomic number and radiation energy as well as on methods of the radionuclide formation. The thick target yields of analytical radionuclides are presented versus particle energy

  11. A proton NMR study of the effect of Mucuna pruriens on seminal plasma metabolites of infertile males.

    Science.gov (United States)

    Gupta, Ashish; Mahdi, Abbas Ali; Ahmad, Mohammad Kaleem; Shukla, Kamla Kant; Bansal, Navneeta; Jaiswer, Shyam Pyari; Shankhwar, Satya Narain

    2011-07-15

    The objective of this study was to employ proton nuclear magnetic resonance ((1)H NMR) spectroscopy to evaluate the impact of Mucuna pruriens seeds on the metabolic profile of seminal plasma of infertile patients. A total of 180 infertile patients were administered M. pruriens seed powder for a period of three months. Age-matched healthy men comprised the control (n=50) group in the study. Lactate, alanine, choline, citrate, glycerophosphocholine (GPC), glutamine, tyrosine, histidine, phenylalanine, and uridine were measured in seminal plasma by (1)H NMR spectroscopy. To evaluate the degree of infertility and extent of hormonal imbalance induced by this milieu, separate sperm concentration, motility, lipid peroxide in seminal plasma and LH, FSH, T, and PRL hormone concentration in serum were measured using standard laboratory methods and RIA, respectively, in the same subjects. M. pruriens therapy rectifies the perturbed alanine, citrate, GPC, histidine and phenylalanine content in seminal plasma and improves the semen quality of post-treated infertile men with compared to pre-treated. Concomitantly, clinical variables in seminal plasma and blood serum were also improved over post therapy in infertile men. On the basis of these observations, it may be proposed that M. pruriens seed powder not only reactivates the enzymatic activity of metabolic pathways and energy metabolism but also rejuvenates the harmonic balance of male reproductive hormones in infertile men. These findings open more opportunities for infertility treatment and management by improving semen quality. Copyright © 2011 Elsevier B.V. All rights reserved.

  12. New insight into hydration and aging mechanisms of paper by the line shape analysis of proton NMR spectra

    International Nuclear Information System (INIS)

    Mallamace, D.; Vasi, S.; Missori, M.; Corsaro, C.

    2016-01-01

    The action of water within biological systems is strictly linked either with their physical chemical properties and with their functions. Cellulose is one of the most studied biopolymers due to its biological importance and its wide use in manufactured products. Among them, paper is mainly constituted by an almost equimolar ratio of cellulose and water. Therefore the study of the behavior of water within pristine and aged paper samples can help to shed light on the degradation mechanisms that irremediably act over time and spoil paper. In this work we present Nuclear Magnetic Resonance (NMR) experiments on modern paper samples made of pure cellulose not aged and artificially aged as well as on ancient paper samples made in 1413 in Perpignan (France). The line shape parameters of the proton NMR spectra were studied as a function of the hydration content. Results indicate that water in aged samples is progressively involved in the hydration of the byproducts of cellulose degradation. This enhances the degradation process itself through the progressive consumption of the cellulose amorphous regions.

  13. Synthesis and proton-NMR studies of oligonucleotides containing an apurinic (AP) site

    International Nuclear Information System (INIS)

    Raap, J.; Dreef, C.E.; van der Marel, G.A.; van Boom, J.H.; Hilbers, C.W.

    1987-01-01

    In order to elucidate the conformational properties of base-deleted oligodeoxyribonucleotides, the molecules d-CpS(pCpG)n (n = 1,2; S = sugar) were synthesized by the phosphotriester method and characterized by 1H-NMR spectroscopy. Complete assignment of all non-exchangeable proton resonances of both compounds was obtained by 1D- and 2D-NMR techniques. In combination with computer simulation, these spectra yielded proton-proton and proton-phosphorus coupling constants of high accuracy. These data provide valuable information about the sugar and the backbone conformation. It appears that d-Cp1Sp2Cp3G4 does not form a duplex under any of the conditions studied. On the contrary, the base-deleted hexamer d-Cp1Sp2Cp3Gp4Cp5G6 occurs as a right-handed' staggered' DNA duplex at 280 K: the core of this duplex is formed by the residues C(3)-G(6); two 'dangling' residues C(1) and S(2) are located at the two 5'-ends of the duplex. The assignment of the corresponding imino proton resonances for [d-CpS(pCpG)2]2 was based on their thermal behavior: the line broadening of these resonances was studied as a function of temperature. The chemical shift and the number of imino proton resonances accord well with the number and type of Watson-Crick base pairs which can be formed in the staggered duplex described above. Thermodynamic parameters of duplex formation were obtained from an analysis of the chemical shift versus temperature profiles of aromatic base and H-1' protons. It is suggested that the cytosine ring of C(1) stacks, at least part of the time, with the guanine ring on the nucleotide residue, G(6), situated in the complementary strand. The binding of Lys-Trp-Lys to [d-CpS(pCpG)2]2 as well as to [d-CpGpCpG]1 was investigated

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

    International Nuclear Information System (INIS)

    Zhang, Rongchun; Mroue, Kamal H.; Ramamoorthy, Ayyalusamy

    2015-01-01

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

  15. Chiral discrimination of sibutramine enantiomers by capillary electrophoresis and proton nuclear magnetic resonance spectroscopy.

    Science.gov (United States)

    Lee, Yong-Jae; Choi, Seungho; Lee, Jinhoo; Nguyen, NgocVan Thi; Lee, Kyungran; Kang, Jong Seong; Mar, Woongchon; Kim, Kyeong Ho

    2012-03-01

    Capillary electrophoresis (CE) and proton nuclear magnetic resonance spectroscopy ((1)H-NMR) have been used to discriminate the enantiomers of sibutramine using cyclodextrin derivatives. Possible correlation between CE and (1)H-NMR was examined. Good correlation between the (1)H-NMR shift non-equivalence data for sibutramine and the degree of enantioseparation in CE was observed. In CE study, a method of enantiomeric separation and quantitation of sibutramine was developed using enantiomeric standards. The method was based on the use of 50 mM of phosphate buffer of pH 3.0 with 10 mM of methyl-beta-cyclodextrin (M-β-CD). 0.05% of LOD, 0.2% of LOQ for S-sibutramine enantiomer was achieved, and the method was validated and applied to the quantitative determination of sibutramine enantiomers in commercial drugs. On a 600 MHz (1)H-NMR analysis, enantiomer signal separation of sibutramine was obtained by fast diastereomeric interaction with a chiral selector M-β-CD. For chiral separation and quantification, N-methyl proton peaks (at 2.18 ppm) were selected because of its being singlet and simple for understanding of diastereomeric interaction. Effects of temperature and concentration of chiral selector on enantiomer signal separation were investigated. The optimum condition was 0.5 mg/mL of sibutramine and 10 mg/mL of M-β-CD at 10°C. Distinguishment of 0.5% of S-sibutramine in R-sibutramine was found to be possible by (1)H-NMR with M-β-CD as chiral selector. Host-guest interaction between sibutramine and M-β-CD was confirmed by (1)H-NMR studies and CE studies. A Structure of the inclusion complex was proposed considering (1)H-NMR and 2D ROESY studies.

  16. Proton capture reactions and nuclear structure

    International Nuclear Information System (INIS)

    Kikstra, S.W.

    1989-01-01

    Experimental studies are described of the structure of 40 Ca and 42 Sc with measurements at proton-capture of (p, gamma) reactions. Where possible, an attempt has been made to interpret the results of the measurements in termsof existing models. The 40 Ca and 42 Sc nuclides were excited by bombarding 39 K and 41 Ca targets, respectively with low energy protons (E p = 0.3-3.0 MeV), that were produced by the Utrecht 3MV van de Graaff accelerator. From the measured energy and intensity of the gamma-rays created in the subsequent decay of the cuclei, information was obtained on the existence and properties of their excited states. In addition properties of two T = 3/2 levels at high excitation energy of the 9 Be nucleus were investigated. These levels were excited by the resonant absorption of gamma-rays from the 11 B(p, gamma) 12 C reaction. The results of the measurements are interpreted by a comparison to the analoque β-decay of 9 Li and to shell model calculations. The total decay energy of the superallowed O + → O + transition between the ground states of 42 Sc and 42 Ca was determined by measurements in Utrecht of the proton separation energy S p of 42 Sc and in Oak Ridge of S n of 42 Sc and 42 Ca. The results were used for verification of the conserved vector current hypothesis, which implies that the ft values of all superallowed O + → O + β-decays are the same. An attempt was made to describe properties of odd-parity states of A = 37-41 nuclei with a variant of the Warburton, Becker, Millener and Brown (WBMB) interaction.Finally a new method for the assignment of nuclear spins by a simple statistical analysis of spectroscopic information is proposed. (author). 169 refs.; 22 figs.; 24 schemes; 29 tabs

  17. 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

  18. Nuclear magnetic resonance and medicine. Present applications

    International Nuclear Information System (INIS)

    1984-01-01

    At the workshop on nuclear magnetic resonance and medicine held at Saclay, the following topics were presented: physical principles of NMR; NMR spectroscopy signal to noise ratio; principles of NMR imaging; methods of NMR imaging; image options in NMR; biological significance of contrast in proton NMR imaging; measurement and significance of relaxation times in cancers; NMR contrast agents; NMR for in-vivo biochemistry; potential effects and hazards of NMR applications in Medicine; difficulties of NMR implantation in Hospitals; NMR imaging of brain tumors and diseases of the spinal cord; NMR and Nuclear Medicine in brain diseases [fr

  19. Proton NMR relaxivity of blood samples in the presence of some gadolinium and dysprosium compounds

    International Nuclear Information System (INIS)

    Coroiu, I.; Darabont, Al.; Bogdan, M.

    1999-01-01

    The use of some new compounds in MRI tissue and blood characterisation based on nuclear spin relaxation time measurements cannot be sustained until the molecular sources of these variations are understood. Tissues and blood are complex molecular systems with complex NMR properties. A better comprehension of the molecular basis of relaxation offers the possibility to predict the changes expected for a given pathology. The purpose of this contribution is to evidence the different relaxation characteristics of some gadolinium and dysprosium compounds in the presence and absence of the blood and to give a possible explanation about the molecular processes that cause occurrence of changes. Some gadolinium and dysprosium compounds such as: Gd-CIT (gadolinium citrate), Dy-DTPA (DTPA-diethylenetriamine pentaacetic acid), iron oxide - gadolinium oxide (or dysprosium oxide)- dextran complexes were prepared. The longitudinal T 1 -1 and transverse T 2 -1 'relaxation rates' measurements have been carried out as a function of molar concentrations. All measurements have been made at room temperature (about 25 deg.C) and the proton Larmor frequency ν o = 90 MHz. The pulsed NMR spectrometer utilised was a commercial Bruker SXP4/100 spectrometer. Transverse relaxation rate measurements have been made using the Carr-Purcell method, while longitudinal relaxation rate measurements using the inversion recovery pulse sequence, 180 angle-τ-90 angle. The accuracy was about 2-3% for the longitudinal relaxation rates and about 5-7% for the transverse relaxation rates. R 1 and R 2 relaxivities, in mM -1 s -1 were determined from the least square determination of the slopes of plots 1/T 1,2 versus compound molar concentration, using at least five independent measurements at several concentrations between 0 and 2 mM. Increased R 2 relaxivity observed for dysprosium compounds in the blood presence can be explained by PRE effect. The largest gain in R 2 relaxivity seems to imply a noncovalent

  20. Relativistic force field: parametric computations of proton-proton coupling constants in (1)H NMR spectra.

    Science.gov (United States)

    Kutateladze, Andrei G; Mukhina, Olga A

    2014-09-05

    Spin-spin coupling constants in (1)H NMR carry a wealth of structural information and offer a powerful tool for deciphering molecular structures. However, accurate ab initio or DFT calculations of spin-spin coupling constants have been very challenging and expensive. Scaling of (easy) Fermi contacts, fc, especially in the context of recent findings by Bally and Rablen (Bally, T.; Rablen, P. R. J. Org. Chem. 2011, 76, 4818), offers a framework for achieving practical evaluation of spin-spin coupling constants. We report a faster and more precise parametrization approach utilizing a new basis set for hydrogen atoms optimized in conjunction with (i) inexpensive B3LYP/6-31G(d) molecular geometries, (ii) inexpensive 4-31G basis set for carbon atoms in fc calculations, and (iii) individual parametrization for different atom types/hybridizations, not unlike a force field in molecular mechanics, but designed for the fc's. With the training set of 608 experimental constants we achieved rmsd <0.19 Hz. The methodology performs very well as we illustrate with a set of complex organic natural products, including strychnine (rmsd 0.19 Hz), morphine (rmsd 0.24 Hz), etc. This precision is achieved with much shorter computational times: accurate spin-spin coupling constants for the two conformers of strychnine were computed in parallel on two 16-core nodes of a Linux cluster within 10 min.

  1. Nanoscale measurements of proton tracks using fluorescent nuclear track detectors

    Energy Technology Data Exchange (ETDEWEB)

    Sawakuchi, Gabriel O., E-mail: gsawakuchi@mdanderson.org; Sahoo, Narayan [Department of Radiation Physics, The University of Texas MD Anderson Cancer Center, Houston, Texas 77030 and Graduate School of Biomedical Sciences, The University of Texas, Houston, Texas 77030 (United States); Ferreira, Felisberto A. [Department of Nuclear Physics, University of Sao Paulo, SP 05508-090 (Brazil); McFadden, Conor H. [Department of Radiation Physics, The University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States); Hallacy, Timothy M. [Biophysics Program, Harvard University, Cambridge, Massachusetts 02138 (United States); Granville, Dal A. [Department of Medical Physics, The Ottawa Hospital Cancer Centre, Ottawa, Ontario K1H 8L6 (Canada); Akselrod, Mark S. [Crystal Growth Division, Landauer, Inc., Stillwater, Oklahoma 74074 (United States)

    2016-05-15

    Purpose: The authors describe a method in which fluorescence nuclear track detectors (FNTDs), novel track detectors with nanoscale spatial resolution, are used to determine the linear energy transfer (LET) of individual proton tracks from proton therapy beams by allowing visualization and 3D reconstruction of such tracks. Methods: FNTDs were exposed to proton therapy beams with nominal energies ranging from 100 to 250 MeV. Proton track images were then recorded by confocal microscopy of the FNTDs. Proton tracks in the FNTD images were fit by using a Gaussian function to extract fluorescence amplitudes. Histograms of fluorescence amplitudes were then compared with LET spectra. Results: The authors successfully used FNTDs to register individual proton tracks from high-energy proton therapy beams, allowing reconstruction of 3D images of proton tracks along with delta rays. The track amplitudes from FNTDs could be used to parameterize LET spectra, allowing the LET of individual proton tracks from therapeutic proton beams to be determined. Conclusions: FNTDs can be used to directly visualize proton tracks and their delta rays at the nanoscale level. Because the track intensities in the FNTDs correlate with LET, they could be used further to measure LET of individual proton tracks. This method may be useful for measuring nanoscale radiation quantities and for measuring the LET of individual proton tracks in radiation biology experiments.

  2. Correlation of the antimicrobial activity of salicylaldehydes with broadening of the NMR signal of the hydroxyl proton. Possible involvement of proton exchange processes in the antimicrobial activity.

    Science.gov (United States)

    Elo, Hannu; Kuure, Matti; Pelttari, Eila

    2015-03-06

    Certain substituted salicylaldehydes are potent antibacterial and antifungal agents and some of them merit consideration as potential chemotherapeutic agents against Candida infections, but their mechanism of action has remained obscure. We report here a distinct correlation between broadening of the NMR signal of the hydroxyl proton of salicylaldehydes and their activity against several types of bacteria and fungi. When proton NMR spectra of the compounds were determined using hexadeuterodimethylsulfoxide as solvent and the height of the OH proton signal was measured, using the signal of the aldehyde proton as an internal standard, it was discovered that a prerequisite of potent antimicrobial activity is that the proton signal is either unobservable or relatively very low, i.e. that it is extremely broadened. Thus, none of the congeners whose OH proton signal was high were potent antimicrobial agents. Some congeners that gave a very low OH signal were, however, essentially inactive against the microbes, indicating that although drastic broadening of the OH signal appears to be a prerequisite, also other (so far unknown) factors are needed for high antimicrobial activity. Because broadening of the hydroxyl proton signal is related to the speed of the proton exchange process(es) involving that proton, proton exchange may be involved in the mechanism of action of the compounds. Further studies are needed to analyze the relative importance of different factors (such as electronic effects, strength of the internal hydrogen bond, co-planarity of the ring and the formyl group) that determine the rates of those processes. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  3. Sunflower oil ozonation. Following of the reaction by proton Nuclear Magnetic Resonance

    International Nuclear Information System (INIS)

    Diaz Gomez, Maritza F.

    2005-01-01

    Previous studies have demonstrated that the technique of Proton Nuclear Magnetic Resonance can be used for the pursuit of the reaction between the ozone and the unsaturated fatty acids. It's carried out the sunflower oil ozonization to different applied dose of ozone and the index of peroxides and the concentration of aldehydes are determined. The main reaction products were identified by Proton Nuclear Magnetic Resonance Spectroscopy (NMR 1 H). The intensities of the signs were used to follow the advance of the reaction between the ozone and the sunflower oil. It is was carried out until obtaining an index of peroxides of 1 202 mmol-equiv/kg. The intensities of the signs of the olefinic protons diminish with a gradual increment in the dose of applied ozone, but without ending up disappearing completely. The ozonides of Criegee obtained to applied dose of ozone of 107,1 mg/g were approximately bigger 7,4 times that those obtained at the beginning from the reaction to applied dose of ozone of 15,3 mg/g. The aldehydes protons were observed as a sign of weak intensity in all the spectra. The signs belonging to the olenifics protons of the hydroperoxides in d = 5,55 ppm increases with the increment of the applied dose of ozone. You concludes that to higher applied dose of ozone, haggler is the advance of the ozonization reaction, what belongs together with a bigger formation of oxygenated compounds

  4. Neutrino interactions, proton production and a nuclear effect

    International Nuclear Information System (INIS)

    Guy, J.; Allport, P.P.; Cooper-Sarkar, A.; Sansum, R.A.; Venus, W.; Berggren, M.; Morrison, D.R.O.; Parker, M.A.; Wachsmuth, H.; Clayton, E.F.; Mobayyen, M.M.; Hulth, P.O.; Katz, U.; Wittek, W.; Marage, P.; Sacton, J.; Matsinos, E.; Simopoulou, E.; Myatt, G.; Neveu, M.; Apeldoorn, G.W. van

    1989-01-01

    Neutrino interactions are classified by the presence or absence of protons with momentum below 600 MeV/c at the interaction vertex. Interactions producing protons have softer x distributions for hydrogen and deuterium targets as well as for neon. In contrast to a recent claim, the effect is therefore not directly related to any nuclear effect in neon. (orig.)

  5. Neutrino interactions, proton production and a nuclear effect

    Science.gov (United States)

    Guy, J.; Allport, P. P.; Berggren, M.; Clayton, E. F.; Cooper-Sarkar, A.; Hulth, P. O.; Jones, G. T.; Katz, U.; Marage, P.; Matsinos, E.; Mobayyen, M. M.; Morrison, D. R. O.; Myatt, G.; Neveu, M.; O'Neale, S.; Parker, M. A.; Sacton, J.; Sansum, R. A.; Simopoulou, E.; van Apeldoorn, G. W.; Varvell, K.; Venus, W.; Wachsmuth, H.; Wittek, W.

    1989-10-01

    Neutrino interactions are classified by the presence or absence of protons with momentum below 600 MeV/c at the interaction vertex. Interactions producing protons have softer x distributions for hydrogen and deuterium targets as well as for neon. In contrast to a recent claim, the effect is therefore not directly related to any nuclear effect in neon.

  6. NMR Study of Solvation Effect on Geometry of Proton-Bound Homodimers of Increasing Size

    KAUST Repository

    Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.

    2017-01-01

    Hydrogen bond geometries in the proton-bound homodimers of quinoline and acridine derivatives in an aprotic polar solution have been experimentally studied using 1H NMR at 120 K. The reported results show that increase of the dielec-tric permittivity of the medium results in contraction of the N…N distance. The degree of contraction depends on the homodimer's size and its substituent-specific solvation features. Neither of these effects can be reproduced using conven-tional implicit solvent models employed in computational studies. In general, the N…N distance in the homodimers of pyridine, quinoline, and acridine derivatives decreases in the sequence gas phase > solid state > polar solvent.

  7. NMR Study of Solvation Effect on Geometry of Proton-Bound Homodimers of Increasing Size

    KAUST Repository

    Gurinov, Andrei A.

    2017-10-24

    Hydrogen bond geometries in the proton-bound homodimers of quinoline and acridine derivatives in an aprotic polar solution have been experimentally studied using 1H NMR at 120 K. The reported results show that increase of the dielec-tric permittivity of the medium results in contraction of the N…N distance. The degree of contraction depends on the homodimer\\'s size and its substituent-specific solvation features. Neither of these effects can be reproduced using conven-tional implicit solvent models employed in computational studies. In general, the N…N distance in the homodimers of pyridine, quinoline, and acridine derivatives decreases in the sequence gas phase > solid state > polar solvent.

  8. NMR determination of the order parameter in proton and deuteron glasses

    International Nuclear Information System (INIS)

    Blinc, R.; Dolinsek, J.; Zalar, B.

    1989-01-01

    The inhomogeneous broadening of the ND + deuteron, O-D--O deuteron and 87 Rb quadrapole perturbed NMR spectra in Rb 0.56 (ND 4 ) 0.44 D 2 PO 4 is used for a direct determination of the Edwards-Anderson pseudo-spin glass order parameter. The data provide strong support for a model where the basic difference between magnetic spin glasses and proton or deuteron glasses is the presence of an inherent random field resulting from substitutional disorder which linearly couples to the O-D--O pseudo spins. In these systems we do not deal with a transition from a paraelectric to a pseudo-spin glass phase but rather with a transition from an ergodic pseudo-spin glass phase with a single order parameter q to a non-ergodic pseudo-spin glass phase with an infinite number of order parameters. (author). 11 refs.; 6 figs

  9. Response of melanoma tumor phospholipid metabolism to chloroethyle nitrosourea: a high resolution proton NMR spectroscopy study.

    Science.gov (United States)

    Morvan, Daniel; Demidem, Aïcha; Madelmont, Jean-Claude

    2003-07-01

    Phospholipid metabolism is tightly involved in tumor growth regulation and tumor cell survival. The response of phospholipid metabolism to chloroethyle nitrosourea treatment is investigated in a murine B16 melanoma model. Measurements of phospholipid derivatives are performed on intact tumor tissue samples using one- and two-dimensional proton NMR spectroscopy. During the tumor growth inhibition phase under treatment, tumors overexpress phosphocholine, phosphoethanolamine, glycerophosphocholine and glycerophosphoethanolamine, whereas phosphatidylcholine and phosphatidylethanolamine levels are maintained to control levels. During re-growth, which remained quantitatively much below control growth, chloroethyle nitrosourea-treated melanoma tumors overexpress phosphocholine and phosphoethanolamine only. In treated melanoma, phosphatidylcholine levels show an inverse relationship with tumor growth rates. In conclusion, chloroethyle nitrosourea-treated melanoma tumors maintain their phosphatidylcholine levels and exhibit transformed phospholipid metabolism phenotype, by mechanisms that could participate in tumor cell survival.

  10. Magnetic resonance spectroscopy and metabolism. Applications of proton and sup 13 C NMR to the study of glutamate metabolism in cultured glial cells and human brain in vivo

    Energy Technology Data Exchange (ETDEWEB)

    Portais, J.C.; Pianet, I.; Merle, M.; Raffard, G.; Biran, M.; Labouesse, J.; Canioni, P. (Bordeaux-2 Univ., 33 (FR)); Allard, M.; Kien, P.; Caille, J.M. (Centre Hospitalier Universitaire, 33 Bordeaux (FR))

    1991-01-01

    Nuclear magnetic resonance (NMR) spectroscopy was used to study the metabolism of cells from the central nervous system both in vitro on perchloric acid extracts obtained either from cultured tumoral cells (C6 rat glioma) or rat astrocytes in primary culture, and in vivo within the human brain. Analysis of carbon 13 NMR spectra of perchloric acid extracts prepared from cultured cells in the presence of NMR (1-{sup 13}C) glucose as substrate allowed determination of the glutamate and glutamine enrichments in both normal and tumoral cells. Preliminary results indicated large changes in the metabolism of these amino acids (and also of aspartate and alanine) in the C6 cell as compared to its normal counterpart. Localized proton NMR spectra of the human brain in vivo were obtained at 1.5 T, in order to evaluate the content of various metabolites, including glutamate, in peritumoral edema from a selected volume of 2 x 2 x 2 cm{sup 3}. N-acetyl aspartate, glutamate, phosphocreatine, creatine, choline and inositol derivative resonances were observed in 15 min spectra. N-acetyl-aspartate was found to be at a lower level in contrast to glutamate which was detected at a higher level in the injured area as compared to the controlateral unaffected side.

  11. Protein folding kinetics by combined use of rapid mixing techniques and NMR observation of individual amide protons

    International Nuclear Information System (INIS)

    Roder, H.; Wuethrich, K.

    1986-01-01

    A method to be used for experimental studies of protein folding introduced by Schmid and Baldwin, which is based on the competition between amide hydrogen exchange and protein refolding, was extended by using rapid mixing techniques and 1 H NMR to provide site-resolved kinetic information on the early phases of protein structure acquisition. In this method, a protonated solution of the unfolded protein is rapidly mixed with a deuterated buffer solution at conditions assuring protein refolding in the mixture. This simultaneously initiates the exchange of unprotected amide protons with solvent deuterium and the refolding of protein segments which can protect amide groups from further exchange. After variable reaction times the amide proton exchange is quenched while folding to the native form continues to completion. By using 1 H NMR, the extent of exchange at individual amide sites is then measured in the refolded protein. Competition experiments at variable reaction times or variable pH indicate the time at which each amide group is protected in the refolding process. This technique was applied to the basic pancreatic trypsin inhibitor, for which sequence-specific assignments of the amide proton NMR lines had previously been obtained. For eight individual amide protons located in the beta-sheet and the C-terminal alpha-helix of this protein, apparent refolding rates in the range from 15 s-1 to 60 s-1 were observed. These rates are on the time scale of the fast folding phase observed with optical probes

  12. Detection of early gamma-postirradiation effects in murine spleen by proton NMR relaxation times.

    Science.gov (United States)

    Zebrowska, G; Lewa, C J; Ramee, M P; Husson, F; De Certaines, J D

    2001-01-01

    It was our aim to evaluate the potential of proton relaxation times for the early detection of radiation-induced spleen changes. Female Swiss mice were irradiated with doses ranging from 0.05 Gy to 4 Gy. The body weight, the spleen weight and the spleen water content of single animals were determined. Measurements of longitudinal (T1) and transversal (T2) proton relaxation times of the spleen samples were performed in a 0.47 T spectrometer. Histological examinations of the control and irradiated organs were performed. NMR measurements during the first five days after irradiation showed that total body gamma-irradiation with doses from 1.5 Gy to 4 Gy results in decreasing T1 of the murine spleen. Significant shortening in T2 was observed for the spleen of animals irradiated with a dose of 4 Gy. Histological examinations demonstrated subnormal architecture in slices derived from animals irradiated with 2 Gy and 4 Gy. The fluctuations of the spleen T1 and T2 of irradiated mice are correlated with relative spleen weight and can be used to estimate radiation induced changes in this organ.

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

    Science.gov (United States)

    Guo, Chengchen

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

  14. Nuclear magnetic moment of 69As from on-line β-NMR on oriented nuclei

    International Nuclear Information System (INIS)

    Golovko, V.V.; Kraev, I.S.; Phalet, T.; Severijns, N.; Delaure, B.; Beck, M.; Kozlov, V.Yu.; Lindroth, A.; Coeck, S.; Zakoucky, D.; Venos, D.; Srnka, D.; Honusek, M.; Herzog, P.; Tramm, C.; Koester, U.

    2005-01-01

    A precise value for the magnetic moment of the 69 As 5/2 - ground state has been obtained from nuclear magnetic resonance on oriented nuclei (NMR/ON) using the NICOLE 3 He- 4 He dilution refrigerator setup at ISOLDE/CERN. The NMR/ON signal was observed by monitoring the anisotropy of the 69 As β particles. The center frequency ν[B ext =0.0994(10)T]=169.98(9) MHz corresponds to μ[ 69 As]=+1.6229(16)μ N . This result differs considerably from the πf 5/2 single-particle value obtained with g factors for a free proton but is in reasonable agreement with the value obtained with effective g factors and with values from a core polarization calculation and from calculations in the framework of the interacting boson-fermion model. Assuming a single exponential spin-lattice relaxation behavior a relaxation time T 1 ' =10(25) s was observed for 69 AsFe -bar at a temperature of about 20 mK in a magnetic field B=0.1 T

  15. Amide proton solvent protection in amylin fibrils probed by quenched hydrogen exchange NMR.

    Directory of Open Access Journals (Sweden)

    Andrei T Alexandrescu

    Full Text Available Amylin is an endocrine hormone that accumulates in amyloid plaques in patients with advanced type 2 diabetes. The amyloid plaques have been implicated in the destruction of pancreatic β-cells, which synthesize amylin and insulin. To better characterize the secondary structure of amylin in amyloid fibrils we assigned the NMR spectrum of the unfolded state in 95% DMSO and used a quenched hydrogen-deuterium exchange technique to look at amide proton solvent protection in the fibrils. In this technique, partially exchanged fibrils are dissolved in 95% DMSO and information about amide proton occupancy in the fibrils is determined from DMSO-denatured monomers. Hydrogen exchange lifetimes at pH 7.6 and 37°C vary between ∼5 h for the unstructured N-terminus to 600 h for amide protons in the two β-strands that form inter-molecular hydrogen bonds between amylin monomers along the length of the fibril. Based on the protection data we conclude that residues A8-H18 and I26-Y37 comprise the two β-strands in amylin fibrils. There is variation in protection within the β-strands, particularly for strand β1 where only residues F15-H18 are strongly protected. Differences in protection appear to be due to restrictions on backbone dynamics imposed by the packing of two-layers of C2-symmetry-related β-hairpins in the protofilament structure, with strand β1 positioned on the surface and β2 in the interior.

  16. NMR-based approach to the analysis of radiopharmaceuticals: radiochemical purity, specific activity, and radioactive concentration values by proton and tritium NMR spectroscopy.

    Science.gov (United States)

    Schenk, David J; Dormer, Peter G; Hesk, David; Pollack, Scott R; Lavey, Carolee Flader

    2015-06-15

    Compounds containing tritium are widely used across the drug discovery and development landscape. These materials are widely utilized because they can be efficiently synthesized and produced at high specific activity. Results from internally calibrated (3)H and (1)H nuclear magnetic resonance (NMR) spectroscopy suggests that at least in some cases, this calibrated approach could supplement or potentially replace radio-high-performance liquid chromatography for radiochemical purity, dilution and scintillation counting for the measurement of radioactivity per volume, and liquid chromatography/mass spectrometry analysis for the determination of specific activity. In summary, the NMR-derived values agreed with those from the standard approaches to within 1% to 9% for solution count and specific activity. Additionally, the NMR-derived values for radiochemical purity deviated by less than 5%. A benefit of this method is that these values may be calculated at the same time that (3)H NMR analysis provides the location and distribution of tritium atoms within the molecule. Presented and discussed here is the application of this method, advantages and disadvantages of the approach, and a rationale for utilizing internally calibrated (1)H and (3)H NMR spectroscopy for specific activity, radioactive concentration, and radiochemical purity whenever acquiring (3)H NMR for tritium location. Copyright © 2015 John Wiley & Sons, Ltd.

  17. Dynamic domains of amyloid fibrils can be site-specifically assigned with proton detected 3D NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Falk, Alexander S.; Siemer, Ansgar B., E-mail: asiemer@usc.edu [Keck School of Medicine of USC, Department of Biochemistry and Molecular Medicine, Zilkha Neurogenetic Institute (United States)

    2016-11-15

    Several amyloid fibrils have cores framed by highly dynamic, intrinsically disordered, domains that can play important roles for function and toxicity. To study these domains in detail using solid-state NMR spectroscopy, site-specific resonance assignments are required. Although the rapid dynamics of these domains lead to considerable averaging of orientation-dependent NMR interactions and thereby line-narrowing, the proton linewidths observed in these samples is far larger than what is regularly observed in solution. Here, we show that it is nevertheless possible to record 3D HNCO, HNCA, and HNcoCA spectra on these intrinsically disordered domains and to obtain site-specific assignments.

  18. Dynamic domains of amyloid fibrils can be site-specifically assigned with proton detected 3D NMR spectroscopy

    International Nuclear Information System (INIS)

    Falk, Alexander S.; Siemer, Ansgar B.

    2016-01-01

    Several amyloid fibrils have cores framed by highly dynamic, intrinsically disordered, domains that can play important roles for function and toxicity. To study these domains in detail using solid-state NMR spectroscopy, site-specific resonance assignments are required. Although the rapid dynamics of these domains lead to considerable averaging of orientation-dependent NMR interactions and thereby line-narrowing, the proton linewidths observed in these samples is far larger than what is regularly observed in solution. Here, we show that it is nevertheless possible to record 3D HNCO, HNCA, and HNcoCA spectra on these intrinsically disordered domains and to obtain site-specific assignments.

  19. Development and applications of NMR [nuclear magnetic resonance] in low fields and zero field

    International Nuclear Information System (INIS)

    Bielecki, A.

    1987-05-01

    This dissertation is about nuclear magnetic resonance (NMR) spectroscopy in the absence of applied magnetic fields. NMR is usually done in large magnetic fields, often as large as can be practically attained. The motivation for going the opposite way, toward zero field, is that for certain types of materials, particularly powdered or polycrystalline solids, the NMR spectra in zero field are easier to interpret than those obtained in high field. 92 refs., 60 figs., 1 tab

  20. Proton NMR for Measuring Quantum Level Crossing in the Magnetic Molecular Ring Fe10

    International Nuclear Information System (INIS)

    Julien, M.; Jang, Z.H.; Borsa, F.; Julien, M.; Lascialfari, A.; Borsa, F.; Horvatic, M.; Caneschi, A.; Gatteschi, D.

    1999-01-01

    The proton nuclear spin-lattice relaxation rate 1/T 1 has been measured as a function of temperature and magnetic field (up to 15thinspthinspT) in the molecular magnetic ring Fe 10 ( OCH 3 ) 20 (O 2 CCH 2 Cl) 10 (Fe10). Striking enhancement of 1/T 1 is observed around magnetic field values corresponding to a crossing between the ground state and the excited states of the molecule. We propose that this is due to a cross-relaxation effect between the nuclear Zeeman reservoir and the reservoir of the Zeeman levels of the molecule. This effect provides a powerful tool to investigate quantum dynamical phenomena at level crossing. copyright 1999 The American Physical Society

  1. Two-dimensional NMR studies of squash family inhibitors. Sequence-specific proton assignments and secondary structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III

    Energy Technology Data Exchange (ETDEWEB)

    Krisnamoorthi, R.; Yuxi Gong; Chanlan Sun Lin (Kansas State Univ., Manhattan (United States)); VanderVelde, D. (Univ. of Kansas, Lawrence (United States))

    1992-01-28

    The solution structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III*) was investigated by two-dimensional proton nuclear magnetic resonance (2D NMR) spectroscopy. CMTI-III*, prepared by reacting CMTI-III with trypsin which cleaved the Arg5-Ile6 peptide bond, had the two fragments held together by a disulfide linkage. Sequence-specific {sup 1}H NMR resonance assignments were made for all the 29 amino acid residues of the protein. The secondary structure of CMTI-III*, as deduced from NOESY cross peaks and identification of slowly exchanging hydrogens, contains two turns, a 3{sub 10}-helix, and a triple-stranded {beta}-sheet. Sequential proton assignments were also made for the virgin inhibitor, CMTI-III, at pH 4.71, 30C. Comparison of backbone hydrogen chemical shifts of CMTI-III and CMTI-III* revealed significant changes for residues located far away from the reactive-site region as well as for those located near it, indicating tertiary structural changes that are transmitted through most of the 29 residues of the inhibitor protein. These chemical shift changes were relatively small compared to changes that occurred upon hydrolysis of the reactive-site peptide bond between Arg 5 and Ile6 in CMTI-III.

  2. Structure and dynamics of paramagnetic transients by pulsed EPR and NMR detection of nuclear resonance

    International Nuclear Information System (INIS)

    Trifunac, A.D.

    1981-01-01

    Structure and dynamics of transient radicals in pulse radiolysis can be studied by time resolved EPR and NMR techniques. EPR study of kinetics and relaxation is illustrated. The NMR detection of nuclear resonance in transient radicals is a new method which allows the study of hyperfine coupling, population dynamics, radical kinetics, and reaction mechanism. 9 figures

  3. Use of proton-enhanced, natural abundance /sup 13/C NMR to study the molecular dynamics of model and biological membranes

    Energy Technology Data Exchange (ETDEWEB)

    Cornell, B A [Commonwealth Scientific and Industrial Research Organization, North Ryde (Australia). Div. of Food Research; Keniry, M [Sydney Univ. (Australia). Dept. of Physical Chemistry; Hiller, R G [Macquarie Univ., North Ryde (Australia). School of Biological Sciences; Smith, R [La Trobe Univ., Bundoora (Australia). Dept. of Biochemistry

    1980-06-16

    Proton-enhanced NMR of the natural abundance /sup 13/C nuclei is used to study the lipid mobility in dispersions containing cholesterol, the polypeptide gramicidin A, and in membrane proparations derived from spinach chloroplasts and bovine brain myelin.

  4. Metabolic profiling of vitamin C deficiency in Gulo-/- mice using proton NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Duggan, Gavin E. [University of Calgary, Biochemistry Research Group, Department of Biological Sciences (Canada); Joan Miller, B.; Jirik, Frank R. [University of Calgary, Department of Biochemistry and Molecular Biology, The McCaig Institute for Bone and Joint Health (Canada); Vogel, Hans J., E-mail: vogel@ucalgary.ca [University of Calgary, Biochemistry Research Group, Department of Biological Sciences (Canada)

    2011-04-15

    Nutrient deficiencies are an ongoing problem in many populations and ascorbic acid is a key vitamin whose mild or acute absence leads to a number of conditions including the famously debilitating scurvy. As such, the biochemical effects of ascorbate deficiency merit ongoing scrutiny, and the Gulo knockout mouse provides a useful model for the metabolomic examination of vitamin C deficiency. Like humans, these animals are incapable of synthesizing ascorbic acid but with dietary supplements are otherwise healthy and grow normally. In this study, all vitamin C sources were removed after weaning from the diet of Gulo-/- mice (n = 7) and wild type controls (n = 7) for 12 weeks before collection of serum. A replicate study was performed with similar parameters but animals were harvested pre-symptomatically after 2-3 weeks. The serum concentration of 50 metabolites was determined by quantitative profiling of 1D proton NMR spectra. Multivariate statistical models were used to describe metabolic changes as compared to control animals; replicate study animals were used for external validation of the resulting models. The results of the study highlight the metabolites and pathways known to require ascorbate for proper flux.

  5. Metabolic profiling of vitamin C deficiency in Gulo−/− mice using proton NMR spectroscopy

    International Nuclear Information System (INIS)

    Duggan, Gavin E.; Joan Miller, B.; Jirik, Frank R.; Vogel, Hans J.

    2011-01-01

    Nutrient deficiencies are an ongoing problem in many populations and ascorbic acid is a key vitamin whose mild or acute absence leads to a number of conditions including the famously debilitating scurvy. As such, the biochemical effects of ascorbate deficiency merit ongoing scrutiny, and the Gulo knockout mouse provides a useful model for the metabolomic examination of vitamin C deficiency. Like humans, these animals are incapable of synthesizing ascorbic acid but with dietary supplements are otherwise healthy and grow normally. In this study, all vitamin C sources were removed after weaning from the diet of Gulo−/− mice (n = 7) and wild type controls (n = 7) for 12 weeks before collection of serum. A replicate study was performed with similar parameters but animals were harvested pre-symptomatically after 2–3 weeks. The serum concentration of 50 metabolites was determined by quantitative profiling of 1D proton NMR spectra. Multivariate statistical models were used to describe metabolic changes as compared to control animals; replicate study animals were used for external validation of the resulting models. The results of the study highlight the metabolites and pathways known to require ascorbate for proper flux.

  6. Hairpin and duplex formation in DNA fragments CCAATTTTGG, CCAATTTTTTGG, and CCATTTTTGG: a proton NMR study

    International Nuclear Information System (INIS)

    Pramanik, P.; Kanhouwa, N.; Kan, L.

    1988-01-01

    Three DNA fragments, CCAATTTTGG (1), CCAATTTTTTGG (2), AND CCATTTTTGG (3), were studied by proton NMR spectroscopy in aqueous solution. All these oligodeoxyribonucleotides contain common sequences at the 5' and 3' ends (5'-CCA and TGG-3'). 2 as well as 3 forms only hairpin structures with four unpaired thymidylyl units, four and three base pair stems, respectively, in neutral solution under low and high NaCl concentrations. At high salt concentration the oligomer 1 forms a duplex structure with -TT- internal loop. On the other hand, the same oligomer forms a stable hairpin structure at low salt and low strand concentrations at pH 7. The hairpin structure of 1 has a stem containing only three base pairs (CCA x TGG) and a loop containing four nucleotides (-ATTT-) that includes a dissociated A x T base pair. The two secondary structures of 1 coexist in an aqueous solution containing 0.1 M NaCl, at pH 7. The equilibrium shifts to the hairpin side when the temperature is raised. The stabilities and base-stacking modes of all three oligonucleotides in tow different structures are reported

  7. Synthesis and evaluation of nitroxide-based oligoradicals for low-temperature dynamic nuclear polarization in solid state NMR

    Science.gov (United States)

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

    2014-07-01

    We describe the synthesis of new nitroxide-based biradical, triradical, and tetraradical compounds and the evaluation of their performance as paramagnetic dopants in dynamic nuclear polarization (DNP) experiments in solid state nuclear magnetic resonance (NMR) spectroscopy with magic-angle spinning (MAS). Under our experimental conditions, which include temperatures in the 25-30 K range, a 9.4 T magnetic field, MAS frequencies of 6.2-6.8 kHz, and microwave irradiation at 264.0 GHz from a 800 mW extended interaction oscillator source, the most effective compounds are triradicals that are related to the previously-described compound DOTOPA-TEMPO (see Thurber et al., 2010), but have improved solubility in glycerol/water solvent near neutral pH. Using these compounds at 30 mM total nitroxide concentration, we observe DNP enhancement factors of 92-128 for cross-polarized 13C NMR signals from 15N,13C-labeled melittin in partially protonated glycerol/water, and build-up times of 2.6-3.8 s for 1H spin polarizations. Net sensitivity enhancements with biradical and tetraradical dopants, taking into account absolute 13C NMR signal amplitudes and build-up times, are approximately 2-4 times lower than with the best triradicals.

  8. 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.

  9. Medium range energy proton nuclear scattering radiography

    International Nuclear Information System (INIS)

    Duchazeaubeneix, J.C.

    1982-02-01

    This thesis is concerned with a new application of the strong nuclear interaction aiming to radiographic analysis. In this work, some physical processes have been analyzed with detail; these processes play a fundamental role in method quality and limitations; they have been detailed to facilitate comprehension to scientists who are not nuclear physicists. To better appreciate specific qualities of the RDN (Radiography par Diffusion Nucleaire), a chapter reviews strong nuclear interaction properties. Then, the experimental device is described, processing and acquisition system. Spatial resolution and sensitivity limits are studied. Results are presented [fr

  10. Nuclear data for fast neutron and proton therapy

    International Nuclear Information System (INIS)

    Chadwick, M.B.; Jones, D.T.L.; Barschall, H.H.

    2001-01-01

    ICRU Report 63 entitled 'Nuclear Data for Neutron and Proton Radiotherapy and for Radiation Protection' has recently been published. The present paper presents an overview of this report, along with examples of some of the results obtained for evaluated nuclear cross sections and kerma coefficients. These cross sections are evaluated using a combination of measured data and the GNASH nuclear model code for elements of importance for biological, dosimetric, beam modification and shielding purposes. In the case of hydrogen both R-matrix and phase-shift scattering theories are used. Neutron cross sections and kerma coefficients were evaluated up to 100 MeV and proton cross sections up to 250 MeV. (author)

  11. Proton decay in a nucleus: Nonrelativistic treatment of nuclear effects

    International Nuclear Information System (INIS)

    Fernandez, L.A.; Alvarez-Estrada, R.F.; Sanchez-Gomez, J.L.

    1983-01-01

    In this paper, proton decay in a large nucleus is studied in the framework of SU(5) grand unification theory (GUT). By using a method based upon the Green's-function technique of many-body physics, nuclear effects on spectator and pole terms are computed. The decay width in the nucleus is found to be practically the same as in free space. However, nuclear effects are of considerable importance concerning the positron spectrum. A density-correlation expansion is introduced which is useful for carrying out a systematic study of nuclear effects in proton decay in a large nucleus. The method presented here can be easily extended to other GUT's or supersymmetric GUT's

  12. Proton detection for signal enhancement in solid-state NMR experiments on mobile species in membrane proteins

    Energy Technology Data Exchange (ETDEWEB)

    Ward, Meaghan E.; Ritz, Emily [University of Guelph, Department of Physics (Canada); Ahmed, Mumdooh A. M. [Suez University, The Department of Physics, Faculty of Science (Egypt); Bamm, Vladimir V.; Harauz, George [University of Guelph, Biophysics Interdepartmental Group (Canada); Brown, Leonid S.; Ladizhansky, Vladimir, E-mail: vladizha@uoguelph.ca [University of Guelph, Department of Physics (Canada)

    2015-12-15

    Direct proton detection is becoming an increasingly popular method for enhancing sensitivity in solid-state nuclear magnetic resonance spectroscopy. Generally, these experiments require extensive deuteration of the protein, fast magic angle spinning (MAS), or a combination of both. Here, we implement direct proton detection to selectively observe the mobile entities in fully-protonated membrane proteins at moderate MAS frequencies. We demonstrate this method on two proteins that exhibit different motional regimes. Myelin basic protein is an intrinsically-disordered, peripherally membrane-associated protein that is highly flexible, whereas Anabaena sensory rhodopsin is composed of seven rigid transmembrane α-helices connected by mobile loop regions. In both cases, we observe narrow proton linewidths and, on average, a 10× increase in sensitivity in 2D insensitive nuclear enhancement of polarization transfer-based HSQC experiments when proton detection is compared to carbon detection. We further show that our proton-detected experiments can be easily extended to three dimensions and used to build complete amino acid systems, including sidechain protons, and obtain inter-residue correlations. Additionally, we detect signals which do not correspond to amino acids, but rather to lipids and/or carbohydrates which interact strongly with membrane proteins.

  13. Monitoring of organic contaminants in sediments using low field proton nuclear magnetic resonance

    Science.gov (United States)

    Zhang, Chi; Rupert, Yuri

    2016-04-01

    The effective monitoring of soils and groundwater contaminated with organic compounds is an important goal of many environmental restoration efforts. Recent geophysical methods such as electrical resistivity, complex conductivity, and ground penetrating radar have been successfully applied to characterize organic contaminants in the subsurface and to monitor remediation process both in laboratory and in field. Low field proton nuclear magnetic resonance (NMR) is a geophysical tool sensitive to the molecular-scale physical and chemical environment of hydrogen-bearing fluids in geological materials and shows promise as a novel method for monitoring contaminant remediation. This laboratory research focuses on measurements on synthetic samples to determine the sensitivity of NMR to the presence of organic contaminants and improve understanding of relationships between NMR observables, hydrological properties of the sediments, and amount and state of contaminants in porous media. Toluene, a light non-aqueous phase liquid (LNAPL) has been selected as a representative organic contaminant. Three types of porous media (pure silica sands, montmorillonite clay, and various sand-clay mixtures with different sand/clay ratios) were prepared as synthetic sediments. NMR relaxation time (T2) and diffusion-relaxation (D - T2) correlation measurements were performed in each sediment saturated with water and toluene mixed fluid at assorted concentrations (0% toluene and 100% water, 1% toluene and 99% water, 5% toluene and 95% water, 25% toluene and 75% water, and 100% toluene and 0% water) to 1) understand the effect of different porous media on the NMR responses in each fluid mixture, 2) investigate the role of clay content on T2 relaxation of each fluid, 3) quantify the amount hydrocarbons in the presence of water in each sediment, and 4) resolve hydrocarbons from water in D - T2 map. Relationships between the compositions of porous media, hydrocarbon concentration, and hydraulic

  14. High current proton linear accelerators and nuclear power

    International Nuclear Information System (INIS)

    Tunnicliffe, P.R.; Chidley, B.G.; Fraser, J.S.

    1976-01-01

    This paper outlines a possible role that high-current proton linear accelerators might play as ''electrical breeders'' in the forthcoming nuclear-power economy. A high-power beam of intermediate energy protons delivered to an actinide-element target surrounded by a blanket of fertile material may produce fissile material at a competitive cost. Criteria for technical performance and, in a Canadian context, for costs are given and the major problem areas outlined not only for the accelerator and its associated rf power source but also for the target assembly. (author)

  15. New NMR method for measuring the difference between corresponding proton and deuterium chemical shifts: isotope effects on exchange equilibria

    International Nuclear Information System (INIS)

    Saunders, M.; Saunders, S.; Johnson, C.A.

    1984-01-01

    A convenient and accurate method is described for measuring the difference between a proton frequency and the corresponding deuterium frequency in its deuterated analogue relative to a reference system by using the deuterium lock in a Fourier-transform NMR spectrometer. This measurement is a sensitive way of measuring equilibrium isotope effects for hydrogen-deuterium exchange. A value of 1.60 per H-D pair is obtained for the equilibrium 2H 3 O + + 3D 2 O in equilibrium 2D 3 O + + 3H 2 O at 30 0 C in aqueous perchloric acid (HClO 4 ). 7 references, 2 tables

  16. Hyperpolarized Xenon Nuclear Magnetic Resonance (NMR of Building Stone Materials

    Directory of Open Access Journals (Sweden)

    Michele Mauri

    2012-09-01

    Full Text Available We have investigated several building stone materials, including minerals and rocks, using continuous flow hyperpolarized xenon (CF-HP NMR spectroscopy to probe the surface composition and porosity. Chemical shift and line width values are consistent with petrographic information. Rare upfield shifts were measured and attributed to the presence of transition metal cations on the surface. The evolution of freshly cleaved rocks exposed to the atmosphere was also characterized. The CF-HP 129Xe NMR technique is non-destructive and it could complement currently used techniques, like porosimetry and microscopy, providing additional information on the chemical nature of the rock surface and its evolution.

  17. Measurement of the relaxation rate of the magnetization in Mn12O12-acetate using proton NMR echo

    Science.gov (United States)

    Jang; Lascialfari; Borsa; Gatteschi

    2000-03-27

    We present a novel method to measure the relaxation rate W of the magnetization of Mn 12O (12)-acetate (Mn12) magnetic molecular cluster in its S = 10 ground state at low T. It is based on the observation of an exponential growth in time of the proton NMR signal during the thermal equilibration of the magnetization of the molecules. We can explain the novel effect with a simple model which relates the intensity of the proton echo signal to the microscopic reversal of the magnetization of each individual Mn12 molecule during the equilibration process. The method should find wide application in the study of magnetic molecular clusters in off-equilibrium conditions.

  18. Measurement of the Relaxation Rate of the Magnetization in Mn12O12 -Acetate Using Proton NMR Echo

    International Nuclear Information System (INIS)

    Jang, Z. H.; Lascialfari, A.; Borsa, F.; Gatteschi, D.

    2000-01-01

    We present a novel method to measure the relaxation rate W of the magnetization of Mn 12 O 12 -acetate (Mn12) magnetic molecular cluster in its S=10 ground state at low T . It is based on the observation of an exponential growth in time of the proton NMR signal during the thermal equilibration of the magnetization of the molecules. We can explain the novel effect with a simple model which relates the intensity of the proton echo signal to the microscopic reversal of the magnetization of each individual Mn12 molecule during the equilibration process. The method should find wide application in the study of magnetic molecular clusters in off-equilibrium conditions. (c) 2000 The American Physical Society

  19. NMR water-proton spin-lattice relaxation time of human red blood cells and red blood cell suspensions

    International Nuclear Information System (INIS)

    Sullivan, S.G.; Rosenthal, J.S.; Winston, A.; Stern, A.

    1988-01-01

    NMR water-proton spin-lattice relaxation times were studied as probes of water structure in human red blood cells and red blood cell suspensions. Normal saline had a relaxation time of about 3000 ms while packed red blood cells had a relaxation time of about 500 ms. The relaxation time of a red blood cell suspension at 50% hematocrit was about 750 ms showing that surface charges and polar groups of the red cell membrane effectively structure extracellular water. Incubation of red cells in hypotonic saline increases relaxation time whereas hypertonic saline decreases relaxation time. Relaxation times varied independently of mean corpuscular volume and mean corpuscular hemoglobin concentration in a sample population. Studies with lysates and resealed membrane ghosts show that hemoglobin is very effective in lowering water-proton relaxation time whereas resealed membrane ghosts in the absence of hemoglobin are less effective than intact red cells. 9 refs.; 3 figs.; 1 table

  20. Dependence of two-proton radioactivity on nuclear pairing models

    Science.gov (United States)

    Oishi, Tomohiro; Kortelainen, Markus; Pastore, Alessandro

    2017-10-01

    Sensitivity of two-proton emitting decay to nuclear pairing correlation is discussed within a time-dependent three-body model. We focus on the 6Be nucleus assuming α +p +p configuration, and its decay process is described as a time evolution of the three-body resonance state. For a proton-proton subsystem, a schematic density-dependent contact (SDDC) pairing model is employed. From the time-dependent calculation, we observed the exponential decay rule of a two-proton emission. It is shown that the density dependence does not play a major role in determining the decay width, which can be controlled only by the asymptotic strength of the pairing interaction. This asymptotic pairing sensitivity can be understood in terms of the dynamics of the wave function driven by the three-body Hamiltonian, by monitoring the time-dependent density distribution. With this simple SDDC pairing model, there remains an impossible trinity problem: it cannot simultaneously reproduce the empirical Q value, decay width, and the nucleon-nucleon scattering length. This problem suggests that a further sophistication of the theoretical pairing model is necessary, utilizing the two-proton radioactivity data as the reference quantities.

  1. An analysis of the NMR-CT image by the measurement of proton-relaxation times in tissue

    International Nuclear Information System (INIS)

    Naruse, Shoji; Horikawa, Yoshiharu; Tanaka, Chuzo; Hirakawa, Kimiyoshi; Nishikawa, Hiroyasu; Shimizu, Koji; Kiri, Motosada.

    1984-01-01

    NMR-CT images were analyzed by measuring the proton-relaxation times in tissues. The NMR-CT images were obtained in 10 normal volunteers and 16 patients with brain tumors with a prototype superconducting magnet (Shimadzu Corp., Japan) operating at 0.2 T and 0.375 T. A smooth T 1 relaxation curve was obtained in each part of the brain and the brain tumor by the use of the data of the NMR-CT image; consequently, the in vivo T 1 value was proved to be reliable. The in vivo T 1 value showed the specific value corresponding to each region of the normal brain in all cases. Cerebral gray matter normally had the longest T 1 value, followed by the medulla oblongata, the pons, and white matter. The T 1 value of each region of the brain varied to the same degree in proportion to the strength of the static magnetic field. The in vivo T 1 values of the brain tumor varied with the histological type. All were longer than any part of the brain parenchyma, being between 480 and 780 msec at 0.2 T. The prolongation of the T 1 value does not always correspond to the degree of the malignancy in a tumor. The in vitro T 1 and T 2 values were also prolonged in all tumors. Although the absolute value of T 1 did not coincide between the in vitro and in vivo data, the tendency of the prolongation was the same between them. This result indicated that the NMR-CT images could be analysed by the use of the data of the in vitro T 1 and T 2 values in the tumor tissues. It is important to analyse the NMR-CT image by both in vivo and in vitro examinations of the relaxation times. (J.P.N.)

  2. Hydroxy protons as structural probes to reveal hydrogen bonding properties of polyols in aqueous solution by NMR spectroscopy

    Science.gov (United States)

    Oruc, Gizem; Varnali, Tereza; Bekiroglu, Somer

    2018-05-01

    The solution properties of ethylene glycol (ethane-1,2-diol), glycerol (propane-1,2,3-triol), erythritol ((2R,3S)-butane-1,2,3,4-tetraol), D-xylitol ((2R,3r,4S)-pentane-1,2,3,4,5-pentaol), D-mannitol ((2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol), and D-sorbitol ((2S,3R,4R,5R)-hexane-1,2,3,4,5,6-hexaol), constituting a subgroup of polyalcohols/polyols of maximum six carbon atoms have been investigated using 1H NMR chemical shifts, coupling constants, temperature coefficients, and chemical exchange rates of hydroxy protons in aqueous medium. Relative within a molecule, minimum two-fold difference in rate of exchange values and higher temperature dependence of chemical shifts of the hydroxy protons on terminal carbon atoms confirm that sustainable hydrogen bonding interactions is accentuated for the hydroxyl groups on secondary carbons. Compared to the primary carbons i.e. terminal ones, the hydroxy protons on second and third carbon atoms exhibit much lower rate of exchange and smaller temperature coefficients, indicating that they are further involved in transient hydrogen bonding interactions. Scalar 3JOH,CH-couplings ranging between 3.9 and 7.2 Hz imply that the hydroxyl groups are practically in free rotation regime. Examination of the chemical shift differences with respect to the shift of glycol hydroxy proton reveals that the disparity between terminal and inner hydroxyl groups disclosed by the exchange rates and temperature coefficients is sustained with the exception of 0.003 and 0.053 ppm for O(3)H of mannitol and O(5)H of sorbitol respectively. The experimental findings have been augmented by quantum chemical calculations targeting theoretical NMR chemical shifts, as well as the conformational analysis of the structures.

  3. NMR experiments for the measurement of proton-proton and carbon-carbon residual dipolar couplings in uniformly labelled oligosaccharides

    Energy Technology Data Exchange (ETDEWEB)

    Martin-Pastor, Manuel [Universidad de Santiago de Compostela, Laboratorio Integral de Estructura de Biomoleculas Jose. R. Carracido, Unidade de Resonancia Magnetica, RIAIDT (Spain)], E-mail: mmartin@usc.es; Canales-Mayordomo, Angeles; Jimenez-Barbero, Jesus [Departamento de Estructura y funcion de proteinas, Centro de Investigaciones Biologicas, CSIC (Spain)], E-mail: jjbarbero@cib.csic.es

    2003-08-15

    A 2D-HSQC-carbon selective/proton selective-constant time COSY, 2D-HSQC-(sel C, sel H)-CT COSY experiment, which is applicable to uniformly {sup 13}C isotopically enriched samples (U-{sup 13}C) of oligosaccharides or oligonucleotides is proposed for the measurement of proton-proton RDC in crowded regions of 2D-spectra. In addition, a heteronuclear constant time-COSY experiment, {sup 13}C-{sup 13}C CT-COSY, is proposed for the measurement of one bond carbon-carbon RDC in these molecules. These two methods provide an extension, to U-{sup 13}C molecules, of the original homonuclear constant time-COSY experiment proposed by Tian et al. (1999) for saccharides. The combination of a number of these RDC with NOE data may provide the method of choice to study oligosaccharide conformation in the free and receptor-bound state.

  4. Two-dimensional NMR studies of squash family inhibitors. Sequence-specific proton assignments and secondary structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III.

    Science.gov (United States)

    Krishnamoorthi, R; Gong, Y X; Lin, C L; VanderVelde, D

    1992-01-28

    The solution structure of reactive-site hydrolyzed Cucurbita maxima trypsin inhibitor III (CMTI-III*) was investigated by two-dimensional proton nuclear magnetic resonance (2D NMR) spectroscopy. CMTI-III*, prepared by reacting CMTI-III with trypsin which cleaved the Arg5-Ile6 peptide bond, had the two fragments held together by a disulfide linkage. Sequence-specific 1H NMR resonance assignments were made for all the 29 amino acid residues of the protein. The secondary structure of CMTI-III*, as deduced from NOESY cross peaks and identification of slowly exchanging hydrogens, contains two turns (residues 8-12 and 24-27), a 3(10)-helix (residues 13-16), and a triple-stranded beta-sheet (residues 8-10, 29-27, and 21-25). This secondary structure is similar to that of CMTI-I [Holak, T. A., Gondol, D., Otlewski, J., & Wilusz, T. (1989) J. Mol. Biol. 210, 635-648], which has a Glu instead of a Lys at position 9. Sequential proton assignments were also made for the virgin inhibitor, CMTI-III, at pH 4.71, 30 degrees C. Comparison of backbone hydrogen chemical shifts of CMTI-III and CMTI-III* revealed significant changes for residues located far away from the reactive-site region as well as for those located near it, indicating tertiary structural changes that are transmitted through most of the 29 residues of the inhibitor protein. Many of these residues are functionally important in that they make contact with atoms of the enzyme in the trypsin-inhibitor complex, as revealed by X-ray crystallography [Bode, W., Greyling, H. J., Huber, R., Otlewski, J., & Wilusz, T. (1989) FEBS Lett. 242, 285-292].(ABSTRACT TRUNCATED AT 250 WORDS)

  5. Communication: Proton NMR dipolar-correlation effect as a method for investigating segmental diffusion in polymer melts

    International Nuclear Information System (INIS)

    Lozovoi, A.; Mattea, C.; Stapf, S.; Herrmann, A.; Rössler, E. A.; Fatkullin, N.

    2016-01-01

    A simple and fast method for the investigation of segmental diffusion in high molar mass polymer melts is presented. The method is based on a special function, called proton dipolar-correlation build-up function, which is constructed from Hahn Echo signals measured at times t and t/2. The initial rise of this function contains additive contributions from both inter- and intramolecular magnetic dipole-dipole interactions. The intermolecular contribution depends on the relative mean squared displacements (MSDs) of polymer segments from different macromolecules, while the intramolecular part reflects segmental reorientations. Separation of both contributions via isotope dilution provides access to segmental displacements in polymer melts at millisecond range, which is hardly accessible by other methods. The feasibility of the method is illustrated by investigating protonated and deuterated polybutadiene melts with molecular mass 196 000 g/mol at different temperatures. The observed exponent of the power law of the segmental MSD is close to 0.32 ± 0.03 at times when the root MSD is in between 45 Å and 75 Å, and the intermolecular proton dipole-dipole contribution to the total proton Hahn Echo NMR signal is larger than 50% and increases with time.

  6. Suppression of Protonated Organic Solvents in NMR Spectroscopy Using a Perfect Echo Low-Pass Filtration Pulse Sequence.

    Science.gov (United States)

    Howe, Peter W A

    2018-04-03

    Proton NMR spectra are usually acquired using deuterated solvents, but in many cases it is necessary to obtain spectra on samples in protonated solvents. In these cases, the intense resonances of the protonated solvents need to be suppressed to maximize sensitivity and spectral quality. A wide range of highly effective solvent suppression methods have been developed, but additional measures are needed to suppress the 13 C satellites of the solvent. Because the satellites represent 1.1% of the original solvent signal, they remain problematic if unsuppressed. The recently proposed DISPEL pulse sequences suppress 13 C satellites extremely effectively, and this Technical Note demonstrates that combining DISPEL and presaturation results in exceptionally effective solvent suppression. An important element in the effectiveness is volume selection, which is inherent within the DISPEL sequence. Spectra acquired in protonated dimethlysulfoxide and tetrahydrofuran show that optimum results are obtained by modifying the phase cycle, cycling the pulse-field gradients, and using broadband 13 C inversion pulses to reduce the effects of radiofrequency offset and inhomogeneity.

  7. High intensity proton linear accelerator development for nuclear waste transmutation

    International Nuclear Information System (INIS)

    Mizumoto, M.; Hasegawa, K.; Oguri, H.; Ito, N.; Kusano, J.; Okumura, Y.; Murata, H.; Sakogawa, K.

    1997-01-01

    A high-intensity proton linear accelerator with an energy of 1.5 GeV and an average current of 10 mA has been proposed for various engineering tests for the transmutation system of nuclear waste by JAERI. The conceptual and optimization studies for this accelerator performed for a proper choice of operating frequency, high b structure, mechanical engineering considerations and RF source aspects are briefly described

  8. Proton Nuclear Magnetic Resonance-Spectroscopic Discrimination of Wines Reflects Genetic Homology of Several Different Grape (V. vinifera L.) Cultivars

    Science.gov (United States)

    Zhu, Yong; Wen, Wen; Zhang, Fengmin; Hardie, Jim W.

    2015-01-01

    Background and Aims Proton nuclear magnetic resonance spectroscopy coupled multivariate analysis (1H NMR-PCA/PLS-DA) is an important tool for the discrimination of wine products. Although 1H NMR has been shown to discriminate wines of different cultivars, a grape genetic component of the discrimination has been inferred only from discrimination of cultivars of undefined genetic homology and in the presence of many confounding environmental factors. We aimed to confirm the influence of grape genotypes in the absence of those factors. Methods and Results We applied 1H NMR-PCA/PLS-DA and hierarchical cluster analysis (HCA) to wines from five, variously genetically-related grapevine (V. vinifera) cultivars; all grown similarly on the same site and vinified similarly. We also compared the semi-quantitative profiles of the discriminant metabolites of each cultivar with previously reported chemical analyses. The cultivars were clearly distinguishable and there was a general correlation between their grouping and their genetic homology as revealed by recent genomic studies. Between cultivars, the relative amounts of several of the cultivar-related discriminant metabolites conformed closely with reported chemical analyses. Conclusions Differences in grape-derived metabolites associated with genetic differences alone are a major source of 1H NMR-based discrimination of wines and 1H NMR has the capacity to discriminate between very closely related cultivars. Significance of the Study The study confirms that genetic variation among grape cultivars alone can account for the discrimination of wine by 1H NMR-PCA/PLS and indicates that 1H NMR spectra of wine of single grape cultivars may in future be used in tandem with hierarchical cluster analysis to elucidate genetic lineages and metabolomic relations of grapevine cultivars. In the absence of genetic information, for example, where predecessor varieties are no longer extant, this may be a particularly useful approach. PMID

  9. Proton conduction in biopolymer exopolysaccharide succinoglycan

    Energy Technology Data Exchange (ETDEWEB)

    Kweon, Jin Jung [Department of Physics, Korea University, Seoul 136-713 (Korea, Republic of); National High Magnetic Field Laboratory, Florida State University, Tallahassee, Florida 32310 (United States); Lee, Kyu Won; Kim, Hyojung; Lee, Cheol Eui, E-mail: rscel@korea.ac.kr [Department of Physics, Korea University, Seoul 136-713 (Korea, Republic of); Jung, Seunho [Department of Bioscience and Biotechnology and UBITA, Konkuk University, Seoul 143-701 (Korea, Republic of); Kwon, Chanho [Naraebio Research Laboratories, 177 Dangha-ri, Bongdam-eup, Hawseong-si 445-892 (Korea, Republic of)

    2014-07-07

    Protonic currents play a vital role in electrical signalling in living systems. It has been suggested that succinoglycan plays a specific role in alfalfa root nodule development, presumably acting as the signaling molecules. In this regard, charge transport and proton dynamics in the biopolymer exopolysaccharide succinoglycan have been studied by means of electrical measurements and nuclear magnetic resonance (NMR) spectroscopy. In particular, a dielectric dispersion in the system has revealed that the electrical conduction is protonic rather electronic. Besides, our laboratory- and rotating-frame {sup 1}H NMR measurements have elucidated the nature of the protonic conduction, activation of the protonic motion being associated with a glass transition.

  10. Magnetization transfer from macromolecules to water protons in murine dental tissues as revealed by 500 MHz 1H-NMR

    International Nuclear Information System (INIS)

    Nakamura, Koji; Era, Seiichi; Nagai, Naoki; Sogami, Masaru; Takasaki, Akihiko; Kato, Kazuo.

    1997-01-01

    Although much is known about magnetization transfer phenomena in biological soft tissues, little is known about those in hard tissues. Using a 500 MHz 1 H-NMR spectrometer, we studied the spin-lattice relaxation time (T 1 (H 2 O)) and the intermolecular cross-relaxation times (T IS (H 2 O)) from irradiated macromolecular protons to observed water protons in murine lower incisors (hard tissue) and compared with those in murine lens tissue (soft tissue). Mean values for the water content (%) of murine lower incisors and lens tissue were 16.02±2.39 (n=14) and 67.20±4.60 (n=15), respectively. These findings were consistent with the large different in water content between soft tissues and hard tissues. T IS (H 2 O) values obtained by f 2 -irradiation at 7.13 or -4.00 ppm showed no significant difference between lower incisors and lens tissue. Plots of 1/T IS (H 2 O) values vs. tissue dry weight (W(%)) for lower incisor tissue approximated a straight line with slope approximately equal for that obtained for lens tissue. These results suggest that the state of water in hard tissue may be similar to that in soft tissues, in spite of the significant difference in water content. Thus, saturation transfer NMR techniques such as measurement of T IS (H 2 O) values may be applicable to the study of water-macromolecule interactions in both biological soft and hard tissues. (author)

  11. Nuclear magnetic resonance (NMR) imaging of Arnold-Chiari type I malformation with hydromyelia

    International Nuclear Information System (INIS)

    DeLaPaz, R.L.; Brady, T.J.; Buonanno, F.S.; New, P.F.; Kistler, J.P.; McGinnis, B.D.; Pykett, I.L.; Taveras, J.M.

    1983-01-01

    Saturation recovery nuclear magnetic resonance (NMR) images and metrizamide computed tomography (CT) scans were obtained in an adult patient with a clinical history suggestive of syringomyelia. Both NMR and CT studies showed low lying cerebellar tonsils. The CT study demonstrated central cavitation of the spinal cord from the midthoracic to midcervical levels but could not exclude an intramedullary soft tissue mass at the cervico-medullary junction. The NMR images in transverse, coronal, and sagittal planes demonstrated extension of an enlarged central spinal cord cerebrospinal fluid space to the cervico-medullary junction. This was felt to be strong evidence for exclusion of an intramedullary soft tissue mass and in favor of a diagnosis of Arnold-Chiari Type I malformation with hydromyelia. The noninvasive nature of spinal cord and cervico-medullary junction evaluation with NMR is emphasized

  12. Effect of solvent on proton location and dynamic behavior in short intramolecular hydrogen bonds studied by molecular dynamics simulations and NMR experiments

    Energy Technology Data Exchange (ETDEWEB)

    Mori, Yukie, E-mail: mori.yukie@ocha.ac.jp; Masuda, Yuichi

    2015-09-08

    Highlights: • MD simulations were performed to study dynamics of strong hydrogen bonds. • Nuclear magnetic relaxation times of proton were measured in solution. • The hydrogen bond of dibenzoylmethane enol is asymmetric in methanol solution. • Formation or breakage of intermolecular hydrogen bonds can trigger proton transfer. • Dimethylsulfoxide may form a bifurcated hydrogen bond with a hydrogen-bonded system. - Abstract: Hydrogen phthalate anion has a short strong O–H–O hydrogen bond (H-bond). According to previous experimental studies, the H-bond is asymmetric and two tautomers are interconverted in aqueous solutions. In the present study, the effects of polar solvents on the H-bond in a zwitterionic hydrogen phthalate derivative 1 were investigated by quantum mechanics/molecular mechanics molecular dynamics (MD) simulations. The analyses of the trajectories for the methanol solution showed that the H-bonding proton tends to be located closer to the carboxylate group that forms fewer intermolecular H-bonds, than to the other carboxylate group and that the intramolecular proton transfer in 1 is triggered by the breakage and/or formation of an intermolecular H-bond. The enol form of dibenzoylmethane (2) also has a short H-bond, and the OH bond is reported to be rather long (>1.1 Å) in the crystal. In the present study, the effects of the solvent on the H-bond in 2 were investigated by molecular orbital (MO) calculations, MD simulations and nuclear magnetic resonance (NMR) spectroscopy. Density functional theory (DFT) calculations for 2 in vacuum indicated that the barrier height for the intramolecular proton transfer is almost the same as the zero-point energy of the vibrational ground state, resulting in broad distribution of the proton density along the H-bond, owing to the nuclear quantum effect. The OH distances were determined in CCl{sub 4}, acetonitrile, and dimethylsulfoxide solutions from the magnetic dipolar interactions between the {sup 17

  13. Effect of solvent on proton location and dynamic behavior in short intramolecular hydrogen bonds studied by molecular dynamics simulations and NMR experiments

    International Nuclear Information System (INIS)

    Mori, Yukie; Masuda, Yuichi

    2015-01-01

    Highlights: • MD simulations were performed to study dynamics of strong hydrogen bonds. • Nuclear magnetic relaxation times of proton were measured in solution. • The hydrogen bond of dibenzoylmethane enol is asymmetric in methanol solution. • Formation or breakage of intermolecular hydrogen bonds can trigger proton transfer. • Dimethylsulfoxide may form a bifurcated hydrogen bond with a hydrogen-bonded system. - Abstract: Hydrogen phthalate anion has a short strong O–H–O hydrogen bond (H-bond). According to previous experimental studies, the H-bond is asymmetric and two tautomers are interconverted in aqueous solutions. In the present study, the effects of polar solvents on the H-bond in a zwitterionic hydrogen phthalate derivative 1 were investigated by quantum mechanics/molecular mechanics molecular dynamics (MD) simulations. The analyses of the trajectories for the methanol solution showed that the H-bonding proton tends to be located closer to the carboxylate group that forms fewer intermolecular H-bonds, than to the other carboxylate group and that the intramolecular proton transfer in 1 is triggered by the breakage and/or formation of an intermolecular H-bond. The enol form of dibenzoylmethane (2) also has a short H-bond, and the OH bond is reported to be rather long (>1.1 Å) in the crystal. In the present study, the effects of the solvent on the H-bond in 2 were investigated by molecular orbital (MO) calculations, MD simulations and nuclear magnetic resonance (NMR) spectroscopy. Density functional theory (DFT) calculations for 2 in vacuum indicated that the barrier height for the intramolecular proton transfer is almost the same as the zero-point energy of the vibrational ground state, resulting in broad distribution of the proton density along the H-bond, owing to the nuclear quantum effect. The OH distances were determined in CCl 4 , acetonitrile, and dimethylsulfoxide solutions from the magnetic dipolar interactions between the 17 O and 1

  14. Decay Spectroscopy for Nuclear Astrophysics: {beta}-delayed Proton Decay

    Energy Technology Data Exchange (ETDEWEB)

    Trache, L.; Simmons, E.; Spiridon, A.; McCleskey, M.; Roeder, B. T.; Tribble, R. E. [Texas A and M University, College Station, TX 77845 (United States); Saastamoinen, A.; Jokinen, A.; Aysto, J. [University of Jyvaskyla, Jyvaskyla (Finland); Davinson, T.; Woods, P. J. [University of Edinburgh, Edinburgh (United Kingdom); Pollacco, E.; Kebbiri, M. [CEA/IRFU Saclay (France); Pascovici, G. [IKP, Universitaet zu Koeln (Germany)

    2011-11-30

    Decay spectroscopy is one of the oldest indirect methods in nuclear astrophysics. We have developed at TAMU techniques to measure beta- and beta-delayed proton decay of sd-shell, proton-rich nuclei. The short-lived radioactive species are produced in-flight, separated, then slowed down (from about 40 MeV/u) and implanted in the middle of very thin Si detectors. These allowed us to measure protons with energies as low as 200 keV from nuclei with lifetimes of 100 ms or less. At the same time we measure gamma-rays up to 8 MeV with high resolution HPGe detectors. We have studied the decay of {sup 23}Al, {sup 27}P, {sup 31}Cl, all important for understanding explosive H-burning in novae. The technique has shown a remarkable selectivity to beta-delayed charged-particle emission and works even at radioactive beam rates of a few pps. The states populated are resonances for the radiative proton capture reactions {sup 22}Na(p,{gamma}){sup 23}Mg(crucial for the depletion of {sup 22}Na in novae), {sup 26m}Al(p,{gamma}){sup 27}Si and {sup 30}P(p,{gamma}){sup 31}S(bottleneck in novae and XRB burning), respectively. More recently we have radically improved the technique using a gas based detector we call AstroBox.

  15. Size of nuclear sources from measurements of proton-proton correlations at small relative momentum

    International Nuclear Information System (INIS)

    Rebreyend, D.; Kox, S.; Merchez, F.; Noren, B.; Perrin, C.; Khelfaoui, B.; Gondrand, J.C.; Bondorf, J.P.

    1990-01-01

    This contribution will present recent measurements performed on light heavy ion reactions at intermediate energies. Nuclear source sizes were determined by measuring the correlation at small relative momentum, between two protons detected in the EMRIC set-up. This technique allows the determination of the extent of the emitting source by constructing a correlation function for the coincident protons and analyzing it in the framework of a final state interaction model. We found the apparent source size to be large compared to the dimension of the studied system and low sensitivity of the extracted radii as a function of the target mass and detection angle. We will show that simulations may be needed to fully estimate the correlation induced by detectors with small angular acceptance

  16. Characterization of urban aerosol using aerosol mass spectrometry and proton nuclear magnetic resonance spectroscopy

    Science.gov (United States)

    Cleveland, M. J.; Ziemba, L. D.; Griffin, R. J.; Dibb, J. E.; Anderson, C. H.; Lefer, B.; Rappenglück, B.

    2012-07-01

    Particulate matter was measured during August and September of 2006 in Houston as part of the Texas Air Quality Study II Radical and Aerosol Measurement Project. Aerosol size and composition were determined using an Aerodyne quadrupole aerosol mass spectrometer. Aerosol was dominated by sulfate (4.1 ± 2.6 μg m-3) and organic material (5.5 ± 4.0 μg m-3), with contributions of organic material from both primary (˜32%) and secondary (˜68%) sources. Secondary organic aerosol appears to be formed locally. In addition, 29 aerosol filter samples were analyzed using proton nuclear magnetic resonance (1H NMR) spectroscopy to determine relative concentrations of organic functional groups. Houston aerosols are less oxidized than those observed elsewhere, with smaller relative contributions of carbon-oxygen double bonds. These particles do not fit 1H NMR source apportionment fingerprints for identification of secondary, marine, and biomass burning organic aerosol, suggesting that a new fingerprint for highly urbanized and industrially influenced locations be established.

  17. Nuclear magnetic resonance (NMR) imaging in the diagnosis of liver disease. Differential diagnosis of hepatic tumors and correlation between NMR imaging and histological findings

    Energy Technology Data Exchange (ETDEWEB)

    Ebara, Masaaki; Oto, Masao; Sugiura, Nobuyuki; Kimura, Kunio; Okuda, Kunio; Hirooka, Noboru; Ikehira, Hiroo; Fukuda, Nobuo; Tateno, Yukio

    1984-06-01

    Characteristics of nuclear magnetic resonance (NMR) images for various liver diseases were examined using a 0.1 T resistive NMR imaging unit on 26 patients with liver disease and 10 normal volunteers. Hepatic tumors, including small hepatocellular carcinoma 1.5 cm in diameter, were detected on NMR imaging. Ring sign characteristic of nodular type hepatocellular carcinoma was shown on NMR-CT in 60 % of patients. T/sub 1/ values allowed differential diagnosis of hepatic tumors. There was close correlation between NMR images and histopathological findings. The T/sub 1/ in the liver and spleen was more prolonged in patients with liver cirrhosis than in normal volunteers, with significant differences. (Namekawa, K.).

  18. Nuclear spin response studies in inelastic polarized proton scattering

    International Nuclear Information System (INIS)

    Jones, K.W.

    1988-01-01

    Spin-flip probabilities S/sub nn/ have been measured for inelastic proton scattering at incident proton energies around 300 MeV from a number of nuclei. At low excitation energies S/sub nn/ is below the free value. For excitation energies above about 30 MeV for momentum transfers between about 0.35 fm/sup /minus/1/ and 0.65 fm/sup / minus/1/ S/sub nn/ exceeds free values significantly. These results suggest that the relative ΔS = 1(ΔS = 0 + ΔS = 1) nuclear spin response approaches about 90% in the region of the enhancement. Comparison of the data with slab response calculations are presented. Decomposition of the measured cross sections into σ(ΔS = 0) and σ(ΔS = 1) permit extraction of nonspin-flip and spin-flip dipole and quadrupole strengths. 29 refs., 11 figs

  19. Principles of nuclear magnetic resonance (NMR) - current state of the art

    International Nuclear Information System (INIS)

    Lerski, R.A.

    1985-01-01

    Nuclear magnetic resonance (NMR) imaging has progressed rapidly from laboratory curiosity to commercial exploitation and clinical application in the space of only three years. The physical principles underlying the technique are described and the equipment requirements outlined. The question of optimal magnetic field strength is discussed. (author)

  20. Rheo-NMR: nuclear magnetic resonance and the rheology of complex fluids

    International Nuclear Information System (INIS)

    Callaghan, Paul T.

    1999-01-01

    The application of nuclear magnetic resonance methods to the study of complex fluids under shearing and extensional flows is reviewed. Both NMR velocimetry and spectroscopy approaches are discussed while specific systems studied include polymer melts, rigid rod and random coil polymers in solution, lyotropic and thermotropic liquid crystals and liquid crystalline polymers, and wormlike micelles. Reference is made to food systems. (author)

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

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Hodgkinson, P.

    2014-01-01

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

  2. Two-proton correlation functions in nuclear reactions

    International Nuclear Information System (INIS)

    Verde, G.

    2001-01-01

    Full text: Proton-proton correlation functions can be used to study the space-time characteristics of nuclear reactions. For very short-lived sources, the maximum value of the correlation at 20 MeV/c, due to the attractive nature of the S-wave phase shift, provides a unique measure of the size of the emitting source. For long-lived sources, the height of this maximum depends, in addition, on the life time of the source. In this talk, we investigate the common reaction scenario involving both fast dynamical as well as slower emissions from evaporation and/or secondary decays of heavy fragments. We show that the maximum at 20 MeV/c depends both on the source dimension and on the fraction of coincident proton pairs produced in the early stage of the reaction, dominated by fast dynamical preequilibrium emission. The width of the peak at 20 MeV/c, on the other hand, is uniquely correlated to the size of the source. Hence, the size of the emitting source must be extracted from the width or, even better, from the entire shape of the correlation peak, and not from the height. By numerically inverting the measured correlation function, we show that existing data determine only the shape of the fast dynamical source and that its size changes little with proton momenta, contrary to previous analyses with Gaussian sources of zero-lifetime. We further show that the well documented dramatic decrease in the correlation maximum with decreasing total proton momentum reflects directly a corresponding decrease in the fraction of contributing proton pairs from preequilibrium emissions. This provides a powerful method to decompose the proton spectrum into a fraction that originates from fast dynamical emission and a complimentary fraction that originates from slower evaporative emission or secondary decays. We discuss also the comparison of such correlations to transport theories and the generalizations of these techniques to correlations between composite particles. Such studies can

  3. Differentiation of Organically and Conventionally Grown Tomatoes by Chemometric Analysis of Combined Data from Proton Nuclear Magnetic Resonance and Mid-infrared Spectroscopy and Stable Isotope Analysis.

    Science.gov (United States)

    Hohmann, Monika; Monakhova, Yulia; Erich, Sarah; Christoph, Norbert; Wachter, Helmut; Holzgrabe, Ulrike

    2015-11-04

    Because the basic suitability of proton nuclear magnetic resonance spectroscopy ((1)H NMR) to differentiate organic versus conventional tomatoes was recently proven, the approach to optimize (1)H NMR classification models (comprising overall 205 authentic tomato samples) by including additional data of isotope ratio mass spectrometry (IRMS, δ(13)C, δ(15)N, and δ(18)O) and mid-infrared (MIR) spectroscopy was assessed. Both individual and combined analytical methods ((1)H NMR + MIR, (1)H NMR + IRMS, MIR + IRMS, and (1)H NMR + MIR + IRMS) were examined using principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), linear discriminant analysis (LDA), and common components and specific weight analysis (ComDim). With regard to classification abilities, fused data of (1)H NMR + MIR + IRMS yielded better validation results (ranging between 95.0 and 100.0%) than individual methods ((1)H NMR, 91.3-100%; MIR, 75.6-91.7%), suggesting that the combined examination of analytical profiles enhances authentication of organically produced tomatoes.

  4. Suppression of soft nuclear bremsstrahlung in proton-nucleus collisions

    International Nuclear Information System (INIS)

    Goethem, M.J. van; Bacelar, J.C.S.; Hoefman, M.; Huisman, H.; Kalantar-Nayestanaki, N.; Loehner, H.; Messchendorp, J.G.; Ostendorf, R.W.; Schadmand, S.; Siemssen, R.H.; Turrisi, R.; Volkerts, M.; Wilschut, H.W.; Aphecetche, L.; Delagrange, H.; D'Enterria, D.; Martinez, G.; Schutz, Y.; Diaz, J.; Holzmann, R.

    2002-01-01

    Photon energy spectra up to the kinematic limit have been measured in 190 MeV proton reactions with light and heavy nuclei to investigate the influence of the multiple-scattering process on the photon production. Relative to the predictions of models based on a quasifree production mechanism, a strong suppression of bremsstrahlung is observed in the low-energy region of the photon spectrum. We attribute this effect to the interference of photon amplitudes due to multiple scattering of nucleons in the nuclear medium

  5. Radiative proton-capture nuclear processes in metallic hydrogen

    International Nuclear Information System (INIS)

    Ichimaru, Setsuo

    2001-01-01

    Protons being the lightest nuclei, metallic hydrogen may exhibit the features of quantum liquids most relevant to enormous enhancement of nuclear reactions; thermonuclear and pycnonuclear rates and associated enhancement factors of radiative proton captures of high-Z nuclei as well as of deuterons are evaluated. Atomic states of high-Z impurities are determined in a way consistent with the equations of state and screening characteristics of the metallic hydrogen. Rates of pycnonuclear p-d reactions are prodigiously high at densities ≥20 g/cm 3 , pressures ≥1 Gbar, and temperatures ≥950 K near the conditions of solidification. It is also predicted that proton captures of nuclei such as C, N, O, and F may take place at considerable rates, owing to strong screening by K-shell electrons, if the densities ≥60-80 g/cm 3 , the pressures ≥7-12 Gbar, and the temperatures just above solidification. The possibilities and significance of pycnonuclear p-d fusion experiments are specifically remarked

  6. Proton and deuterium NMR experiments in zero field. [Perdeuterated p-demethoxybenzene, perdeuterated malonic acid, diethyl terephthalate-d4, nonadecane-2,2'-D2, sodium propionate-D2

    Energy Technology Data Exchange (ETDEWEB)

    Millar, J.M.

    1986-02-01

    High field solid-state NMR lineshapes suffer from inhomogeneous broadening since resonance frequencies are a function of molecular orientation. Time domain zero field NMR is a two-dimensional field-cycling technique which removes this broadening by probing the evolution of the spin system under zero applied field. The simplest version, the sudden transition experiment, induces zero field evolution by the sudden removal of the applied magnetic field. Theory and experimental results of this experiment and several variations using pulsed dc magnetic fuelds to initiate zero field evolution are presented. In particular, the pulsed indirect detection method allows detection of the zero field spectrum of one nuclear spin species via another (usually protons) by utilizing the level crossings which occur upon adiabatic demagnetization to zero field. Experimental examples of proton/deuteron systems are presented which demonstrate the method results in enhanced sensitivity relative to that obtained in sudden transition experiments performed directly on deuterium. High resolution /sup 2/H NQR spectra of a series of benzoic acid derivatives are obtained using the sudden transition and indirect detection methods. Librational oscillations in the water molecules of barium chlorate monohydrate are studied using proton and deuterium ZF experiments. 177 refs., 88 figs., 2 tabs.

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

    Science.gov (United States)

    Fetler, Bayard Keith

    1993-01-01

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

  8. Investigating the Dissolution Performance of Amorphous Solid Dispersions Using Magnetic Resonance Imaging and Proton NMR

    Directory of Open Access Journals (Sweden)

    Francesco Tres

    2015-09-01

    Full Text Available We have investigated the dissolution performance of amorphous solid dispersions of poorly water-soluble bicalutamide in a Kollidon VA64 polymeric matrix as a function of the drug loading (5% vs. 30% bicalutamide. A combined suite of state-of-the-art analytical techniques were employed to obtain a clear picture of the drug release, including an integrated magnetic resonance imaging UV-Vis flow cell system and 1H-NMR. Off-line 1H-NMR was used for the first time to simultaneously measure the dissolution profiles and rates of both the drug and the polymer from a solid dispersion. MRI and 1H-NMR data showed that the 5% drug loading compact erodes linearly, and that bicalutamide and Kollidon VA64 are released at approximately the same rate from the molecular dispersion. For the 30% extrudate, data indicated a slower water ingress into the compact which corresponds to a slower dissolution rate of both bicalutamide and Kollidon VA64.

  9. 12. Nuclear magnetic resonance users meeting; 3. Iberoamerican NMR meeting. Extended abstracts book

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2009-07-01

    The NMR Users Meeting is held every year in Brazil and its twelfth edition took place from May 4 - 8, 2009 together with the third Iberoamerican NMR Meeting. The extended abstracts book comprise: five plenary lectures, six major conferences, three mini-conferences and summaries of results from one hundred and two research works. Among these research results which have been discussed, ninety three were presented as congress panels/posters and nine as oral communications. The major topics of the scientific and technological research works are thus distributed: 65% in chemical sciences (mainly structural elucidation and stereochemistry of organic compounds and dynamical studies of chemical reactions), 16% in applied life sciences (agricultural and food sciences, biological sciences and medicine), 11% in materials science (including petroleum and alternative fuels), and 8% regarding theoretical aspects related to nuclear magnetic resonance or improvements in NMR instrumental techniques.

  10. Nuclear proton-proton elastic scattering via the Trojan Horse method

    International Nuclear Information System (INIS)

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A.

    2009-01-01

    The Trojan Horse Method (THM) is a powerful indirect technique to study charged particle two-body reactions at sub-Coulomb energies [1,2]. As known, it makes it possible to extract their cross sections down to the relevant energies without experiencing Coulomb suppression. For this reason, since a couple of decades it is successfully applied to rearrangement reactions of astrophysical interest. Recently, we have investigate the suppression of the Coulomb amplitude when the THM is applied to scattering processes. This was done by considering the p - p scattering at low energy, the simplest case where the Coulomb suppression can be observed. Proton-proton cross section was extensively studied in the past. Its energy trend appears to be very similar to that of n-n or p-n systems (1/E behaviour) except at lower proton relative energies, where a deep minimum shows up (E pp = 191.2 keV, θ cm = 90 o ). This minimum is interpreted as being the signature of the interference between nuclear and Coulomb scattering amplitudes. Therefore, if one considers that a non sizable Coulomb amplitude would make the minimum in the p-p cross section to disappear, the strong interference pattern offers an unique possibility to validate the THM suppression of Coulomb amplitude for scattering. This has been realized by measuring the p - p elastic scattering within the region of the minimum through the 2 H (p, pp)n reaction at 4.8 and 5 MeV in the quasi-free (QF) kinematics regime [3,4]. The THM p-p cross-section was extracted in the framework of the Plane Wave Impulse Approximation [5] down to E lab = 80 keV, and compared with the direct p-p behaviour. No minimum shows up in the THM data, whose trend appears to be smooth, much similar to that of the n-n or n-p cross-section. A detailed formalism was developed to build-up the expression of the theoretical half-off-shell p-p cross section, whose behaviour agrees with the THM data, given the fact that in its expression the Coulomb amplitude is

  11. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

    2017-08-03

    Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

  12. Forward production of charged pions with incident protons on nuclear targets at the CERN Proton Synchrotron

    CERN Document Server

    Apollonio, M.; Bagulya, A.; Barr, G.; Blondel, A.; Bobisut, F.; Bogomilov, M.; Bonesini, M.; Booth, C.; Borghi, S.; Bunyatov, S.; Burguet-Castell, J.; Catanesi, M.G.; Cervera-Villanueva, A.; Chimenti, P.; Coney, L.; Di Capua, E.; Dore, U.; Dumarchez, J.; Edgecock, R.; Ellis, M.; Ferri, F.; Gastaldi, U.; Giani, S.; Giannini, G.; Gibin, D.; Gilardoni, S.; Gorbunov, P.; Gossling, C.; Gomez-Cadenas, J.J.; Grant, A.; Graulich, J.S.; Gregoire, G.; Grichine, V.; Grossheim, A.; Guglielmi, A.; Howlett, L.; Ivanchenko, A.; Ivanchenko, V.; Kayis-Topaksu, A.; Kirsanov, M.; Kolev, D.; Krasnoperov, A.; Martin-Albo, J.; Meurer, C.; Mezzetto, M.; Mills, G.B.; Morone, M.C.; Novella, P.; Orestano, D.; Palladino, V.; Panman, J.; Papadopoulos, I.; Pastore, F.; Piperov, Stefan; Polukhina, N.; Popov, B.; Prior, G.; Radicioni, E.; Schmitz, D.; Schroeter, R.; Serdiouk, V.; Skoro, G; Sorel, M.; Tcherniaev, E.; Temnikov, P.; Tereschenko, V.; Tonazzo, A.; Tortora, L.; Tsenov, R.; Tsukerman, I.; Vidal-Sitjes, G.; Wiebusch, C.; Zucchelli, P.

    2009-01-01

    Measurements of the double-differential charged pion production cross-section in the range of momentum 0.5 GeV/c < p < 8.0 GeV/c and angle 0.025 rad < theta <0.25 rad in collisions of protons on beryllium, carbon, nitrogen, oxygen, aluminium, copper, tin, tantalum and lead are presented. The data were taken with the large acceptance HARP detector in the T9 beam line of the CERN PS. Incident particles were identified by an elaborate system of beam detectors. The data were taken with thin targets of 5% of a nuclear interaction length. The tracking and identification of the produced particles was performed using the forward system of the HARP experiment. Results are obtained for the double-differential cross section mainly at four incident proton beam momenta (3 GeV/c, 5 GeV/c, 8 GeV/c and 12 GeV/c). Measurements are compared with the GEANT4 and MARS Monte Carlo generators. A global parametrization is provided as an approximation of all the collected datasets which can serve as a tool for quick yield...

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

    International Nuclear Information System (INIS)

    Callaghan, P.T.

    2000-01-01

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

  14. THz-waves channeling in a monolithic saddle-coil for Dynamic Nuclear Polarization enhanced NMR

    Science.gov (United States)

    Macor, A.; de Rijk, E.; Annino, G.; Alberti, S.; Ansermet, J.-Ph.

    2011-10-01

    A saddle coil manufactured by electric discharge machining (EDM) from a solid piece of copper has recently been realized at EPFL for Dynamic Nuclear Polarization enhanced Nuclear Magnetic Resonance experiments (DNP-NMR) at 9.4 T. The corresponding electromagnetic behavior of radio-frequency (400 MHz) and THz (263 GHz) waves were studied by numerical simulation in various measurement configurations. Moreover, we present an experimental method by which the results of the THz-wave numerical modeling are validated. On the basis of the good agreement between numerical and experimental results, we conducted by numerical simulation a systematic analysis on the influence of the coil geometry and of the sample properties on the THz-wave field, which is crucial in view of the optimization of DNP-NMR in solids.

  15. NMR signal analysis in the large COMPASS $^{14}$NH$_{3}$ target

    CERN Document Server

    Koivuniemi, J; Hess, C; Kisselev, Y U; Meyer, W; Radtke, E; Reicherz, G; Doshita, N; Iwata, T; Kondo, K; Michigami, T

    2009-01-01

    In the large COMPASS polarized proton target the 1508 cm$^{3}$ of irradiated granular ammonia is polarized with dynamic nuclear polarization method using 4 mm microwaves in 2.5 T eld. The nuclear polarization up to 90 - 93 % is determined with cw NMR. The properties of the observed ammonia proton signals are described and spin thermodynamics in high elds is presented. Also the second moment of the NMR line is estimated.

  16. Isotope-edited proton NMR study on the structure of a pepsin/inhibitor complex

    International Nuclear Information System (INIS)

    Fesik, S.W.; Luly, J.R.; Erickson, J.W.; Abad-Zapatero, C.

    1988-01-01

    A general approach is illustrated for providing detailed structural information on large enzyme/inhibitor complexes using NMR spectroscopy. The method involves the use of isotopically labeled ligands to simplify two-dimensional NOE spectra of large molecular complexes by isotope-editing techniques. With this approach, the backbone and side-chain conformations (at the P 2 and P 3 sites) of a tightly bound inhibitor of porcine pepsin have bene determined. In addition, structural information on the active site of pepsin has been obtained. Due to the sequence homology between porcine pepsin and human renin, this structural information may prove useful for modeling renin/inhibitor complexes with the ultimate goal of designing more effective renin inhibitors. Moreover, this general approach can be applied to study other biological systems of interest such as other enzyme/inhibitor complexes, ligands bound to soluble receptors, and enzyme/substrate interactions

  17. Histidine side-chain dynamics and protonation monitored by C-13 CPMG NMR relaxation dispersion

    DEFF Research Database (Denmark)

    Hass, M. A. S.; Yilmaz, A.; Christensen, Hans Erik Mølager

    2009-01-01

    the chemical shift titration experiments, and the CPMG derived exchange rates agree with those obtained previously from N-15 backbone relaxation measurements. Compared to measurements of backbone nuclei, C-13(epsilon 1) dispersion provides a more direct method to monitor interchanging protonation states...... or other kinds of conformational changes of histidine side chains or their environment. Advantages and shortcomings of using the C-13(epsilon 1) dispersion experiments in combination with chemical shift titration experiments to obtain information on exchange dynamics of the histidine side chains...

  18. Recent Advances in Characterization of Lignin Polymer by Solution-State Nuclear Magnetic Resonance (NMR Methodology

    Directory of Open Access Journals (Sweden)

    Run-Cang Sun

    2013-01-01

    Full Text Available The demand for efficient utilization of biomass induces a detailed analysis of the fundamental chemical structures of biomass, especially the complex structures of lignin polymers, which have long been recognized for their negative impact on biorefinery. Traditionally, it has been attempted to reveal the complicated and heterogeneous structure of lignin by a series of chemical analyses, such as thioacidolysis (TA, nitrobenzene oxidation (NBO, and derivatization followed by reductive cleavage (DFRC. Recent advances in nuclear magnetic resonance (NMR technology undoubtedly have made solution-state NMR become the most widely used technique in structural characterization of lignin due to its versatility in illustrating structural features and structural transformations of lignin polymers. As one of the most promising diagnostic tools, NMR provides unambiguous evidence for specific structures as well as quantitative structural information. The recent advances in two-dimensional solution-state NMR techniques for structural analysis of lignin in isolated and whole cell wall states (in situ, as well as their applications are reviewed.

  19. Nuclear magnetic resonance studies on brain edema. Time course of /sup 1/H-NMR relaxation times

    Energy Technology Data Exchange (ETDEWEB)

    Naruse, S; Horikawa, Y; Tanaka, C; Hirakawa, K; Nishikawa, H [Kyoto Prefectural Univ. of Medicine (Japan)

    1981-06-01

    1. The state of water in normal and edematous brain tissue was studied by measurement of proton longitudinal (T/sub 1/) and transverse (T/sub 2/) relaxation times using pulsed nuclear magnetic resonance (NMR) technique. 2. In control rats, T/sub 1/ and T/sub 2/ of water showed one component, which was more fast in white matter. Those values displayed 1.07 - 1.18 sec. of T/sub 1/ and 75 - 76 msec. of T/sub 2/. 3. When rat brain was injured by cold, T/sub 1/ was observed to become longer (1.18 - 1.27 sec.), and T/sub 2/ was observed be separated into two components, the faster T/sub 2/ (45 - 50 msec.) and slower T/sub 2/ (100 - 105 msec.), in both gray and white matter of the injured side. 4. In triethyltin (TET) induced brain edema, elongation of T/sub 1/ (1.2 sec.) and remarkable separation of T/sub 2/, faster T/sub 2/ (75 msec.) and slower T/sub 2/ (400 - 450 msec.), were observed in white matter. 5. In both cold and TET induced edema, slower T/sub 2/ fraction is suggested to be the extracellular space and faster T/sub 2/ fraction, intracellular. 6. T/sub 2/ changes precede the water content changes in cold injury, and parallel in TET induced edema. Those changes of relaxation times are reversible. 7. T/sub 2/ changes of water is more sensitive than the T/sub 1/ for the detection of production and disappearance of brain edema. 8. These results disclose the dynamic movements of water during the course of brain edema and offered significant information of the clinical application of NMR-CT.

  20. Proton NMR investigation of heme pocket mobility in hemoglobin via hydrogen isotope exchange kinetics

    International Nuclear Information System (INIS)

    Han, K.

    1985-01-01

    Dynamic mobility of heme cavity, the active site of Hb, was investigated by analyzing the hydrogen isotope exchange kinetics of the proximal histidyl ring NH of various kinds of Hbs with the aid of the high field Fourier Transform 1 H NMR spectroscopy. The exchange reaction occurs faster in oxy or R-state Hb than in deoxy or T-state Hb and there exists a good correlation between the oxygen affinity of Hb and the heme pocket mobility reflected in the hydrogen exchange rate. The effect of pH on the exchange is dramatically different for the two subunits of Hb A. Studying the exchange characteristics of mutant Hbs and chemically modified Hbs not only showed the existence of three well-defined localized paths for transmission of conformational changes between different heme pockets through a 1 b 2 subunit interface, but also indicated that the heme pocket mobility is regulated by the quaternary state of Hb as well as by the ligation state of Hb. Finally, the effect of the quaternary state on the heme pocket mobility is separated from that of the ligation by following the exchange reactions in Hbs where only their quaternary structure transition can be achieved without changing their ligation states by adjusting experimental conditions such as adding inositol hexaphosphate

  1. 8. Nuclear magnetic resonance users meeting; 1. Luso-Brazilian NMR meeting. Abstracts

    International Nuclear Information System (INIS)

    2001-01-01

    The NMR Users Meeting is held every year in Brazil and its eighth edition took place from May 7 - 11, 2001 together with the first Luso-Brazilian Meeting on Nuclear Magnetic Resonance. The extended abstracts book comprise: ten major conferences, four plenary lectures delivered by enterprise representatives (three from USA and one from Germany), six talks about the state-of-the-art of NMR methods (especially bi and tri-dimensional new techniques) and summaries of results from one hundred and twenty four research works. Among these research results which have been discussed, one hundred and sixteen were presented as congress panels/posters and eight as oral communications. The major topics of the scientific and technological research works are thus distributed: 63% in chemical sciences (mainly structural elucidation and stereochemistry of organic compounds and dynamical studies of chemical reactions), 19% in materials science (including petroleum), 8% in applied life sciences (agricultural and food sciences, biological sciences and medicine), 8% about theoretical aspects related to nuclear magnetic resonance and 2% regarding improvements in NMR instrumental techniques

  2. pH-Dependent spin state population and 19F NMR chemical shift via remote ligand protonation in an iron(ii) complex.

    Science.gov (United States)

    Gaudette, Alexandra I; Thorarinsdottir, Agnes E; Harris, T David

    2017-11-30

    An Fe II complex that features a pH-dependent spin state population, by virtue of a variable ligand protonation state, is described. This behavior leads to a highly pH-dependent 19 F NMR chemical shift with a sensitivity of 13.9(5) ppm per pH unit at 37 °C, thereby demonstrating the potential utility of the complex as a 19 F chemical shift-based pH sensor.

  3. 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

  4. Proton impurity in the neutron matter: a nuclear polaron problem

    Energy Technology Data Exchange (ETDEWEB)

    Kutschera, M [Institute of Nuclear Physics, Cracow (Poland); Wojcik, W [Politechnika Krakowska, Cracow (Poland)

    1992-10-01

    We study interactions of a proton impurity with density oscillations of the neutron matter in a Debye approximation. The proton-phonon coupling is of the deformation-potential type at long wavelengths. It is weak at low density and increases with the neutron matter density. We calculate the proton`s effective mass perturbatively for a weak coupling, and use a canonical transformation technique for stronger couplings. The proton`s effective mass grows significantly with density, and at higher densities the proton impurity can be localized. This behaviour is similar to that of the polaron in solids. We obtain properties of the localized proton in the strong coupling regime from variational calculations, treating the neutron in the Thomas-Fermi approximation. (author). 14 refs, 8 figs.

  5. Proton NMR Studies of a Large Protein. pH, Substrate Titrations, and NOESY Experiments with Perdeuterated Yeast Phosphoglycerate Kinase Containing [ 1H]Histidine Residues

    Science.gov (United States)

    Pappu, K. M.; Serpersu, E. H.

    Fully deuterated yeast phosphoglycerate kinase ([ 2H]PGK) was prepared biosynthetically with only histidine side chains of normal ( 1H) isotopic composition. The 1H NMR spectrum of this enzyme([ 1H]His[ 2H]PGK) showed that the histidine side chains are clearly visible as sharp signals. Thus detailed structural studies by 1H NMR became feasible with isotope-hybrid phosphoglycerate kinase which is otherwise too large ( Mr ˜ 46,000) for conventional 1H NMR studies. Proton signals of bound substrates were visible in the 1H NMR spectrum even with a substrate-to-enzyme ratio of less than 1/2 (mol/mol). The 2D NOESY spectrum of enzyme-MgdATP-glycerol 3-phosphate complex showed that, although protein concentration was very high (1.5 m M), no intraprotein cross peaks were observed other than those of intraresidue histidine NOE cross peaks. In addition, intrasubstrate NOEs and intermolecular NOEs between histidine and substrate protons were visible at a 1.5/1 substrate/enzyme (mol/mol) ratio. Paramagnetic effects of a substrate analog, Cr(III)ATP, on some of the histidine side chains indicated that the formation of the ternary enzyme-substrate complex causes large conformational changes in the enzyme.

  6. Dynamic Nuclear Polarization enhanced NMR at 187 GHz/284 MHz using an Extended Interaction Klystron amplifier.

    Science.gov (United States)

    Kemp, Thomas F; Dannatt, Hugh R W; Barrow, Nathan S; Watts, Anthony; Brown, Steven P; Newton, Mark E; Dupree, Ray

    2016-04-01

    A Dynamic Nuclear Polarisation (DNP) enhanced solid-state Magic Angle Spinning (MAS) NMR spectrometer which uses a 187 GHz (corresponding to (1)H NMR frequency of 284 MHz) Extended Interaction Klystron (EIK) amplifier as the microwave source is briefly described. Its performance is demonstrated for a biomolecule (bacteriorhodopsin), a pharmaceutical, and surface functionalised silica. The EIK is very compact and easily incorporated into an existing spectrometer. The bandwidth of the amplifier is sufficient that it obviates the need for a sweepable magnetic field, once set, for all commonly used radicals. The variable power (CW or pulsed) output from the EIK is transmitted to the DNP-NMR probe using a quasi-optic system with a high power isolator and a corrugated waveguide which feeds the microwaves into the DNP-NMR probe. Curved mirrors inside the probe project the microwaves down the axis of the MAS rotor, giving a very efficient system such that maximum DNP enhancement is achieved with less than 3 W output from the microwave source. The DNP-NMR probe operates with a sample temperature down to 90K whilst spinning at 8 kHz. Significant enhancements, in excess of 100 for bacteriorhodopsin in purple membrane (bR in PM), are shown along with spectra which are enhanced by ≈25 with respect to room temperature, for both the pharmaceutical furosemide and surface functionalised silica. These enhancements allow hitherto prohibitively time consuming experiments to be undertaken. The power at which the DNP enhancement in bR in PM saturates does not change significantly between 90K and 170 K even though the enhancement drops by a factor of ≈11. As the DNP build up time decreases by a factor 3 over this temperature range, the reduction in T1n is presumably a significant contribution to the drop in enhancement. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

  7. Characterization of pH titration shifts for all the nonlabile proton resonances in a protein by two-dimensional NMR: The case of mouse epidermal growth factor

    International Nuclear Information System (INIS)

    Kohda, Daisuke; Sawada, Toshie; Inagaki, Fuyuhiko

    1991-01-01

    The pH titration shifts for all the nonlabile proton resonances in a 53-residue protein (mouse epidermal growth factor) were measured in the p 2 H range 1.5-9 with two-dimensional (2D) 1 H NMR. The 2D NMR pH titration experiment made it possible to determine the pK values for all the ionizable group which were titrated in the pH range 1.5-9 in the protein. The pK values of the nine ionizable groups (α-amino group, four Asp, two Glu, one His, and α-carboxyl group) were found to be near their normal values. The 2D titration experiment also provided a detailed description of the pH-dependent behavior of the proton chemical shifts and enabled us to characterize the pH-dependent changes of protein conformation. Analysis of the pH-dependent shifts of ca. 200 proton resonances offered evidence of conformational changes in slightly basic pH solution: The deprotonation of the N-terminal α-amino group induced a widespread conformational change over the β-sheet structure in the protein, while the effects of deprotonation of the His22 imidazole group were relatively localized. The authors found that the 2D NMR pH titration experiment is a powerful tool for investigating the structural and dynamic properties of proteins

  8. The effects of bone on proton NMR relaxation times of surrounding liquids

    Science.gov (United States)

    Davis, C. A.; Genant, H. K.; Dunham, J. S.

    1986-01-01

    Preliminary attempts by our group at UCSF to assess fat content of vertebral marrow in the lumbar spine using relaxation time information demonstrated that the presence of trabecular bone affects relaxation times. The objective of this work was a thorough study of the effects of bone on NMR relaxation characteristics of surrounding liquids. Trabecular bone from autopsy specimens was ground up and sifted into a series of powders with graded densities ranging from 0.3 gm/cc to 0.8 gm/cc. Each powder was placed first in n-saline and then in cottonseed oil. With spectroscopy, spin-lattice relaxation times (T1) and effective spin-spin relaxation times (T2*) were measured for each liquid in each bone powder. As bone density and surface to volume ratio increased, T1 decreased faster for saline than for oil. T2* decreased significantly for both water and oil as the surface to volume ratio increased. It was concluded that effects of water on T1 could be explained by a surface interaction at the bone/liquid interface, which restricted rotational and translational motion of nearby molecules. The T1s of oil were not affected since oil molecules are nonpolar, do not participate in significant intermolecular hydrogen bonding, and therefore would not be expected to interact strongly with the bone surface. Effects on T2* could be explained by local magnetic field inhomogeneities created by discontinuous magnetic susceptibility near the bone surface. These preliminary results suggest that water in contact with trabecular bone in vivo will exhibit shortened relaxation times.

  9. Changes in mouse brain metabolism following a convulsive dose of soman: A proton HRMAS NMR study

    Energy Technology Data Exchange (ETDEWEB)

    Fauvelle, F. [Unite de Biophysique Cellulaire et Moleculaire, Institut de Recherche Biomedicale des Armees, Centre de Recherches du Service Sante des Armees, BP87, 38 702 La Tronche Cedex (France); Dorandeu, F.; Carpentier, P.; Foquin, A. [Departement de Toxicologie, Institut de Recherche Biomedicale des Armees, Centre de Recherches du Service Sante des Armees, 24 avenue des Maquis du Gresivaudan, BP87, 38 702 La Tronche Cedex (France); Rabeson, H.; Graveron-Demilly, D. [Universite Lyon 1, Laboratoire Creatis-LRMN, CNRS UMR 5220, INSERM U630, INSA de Lyon (France); Arvers, P. [Unite de Biophysique Cellulaire et Moleculaire, Institut de Recherche Biomedicale des Armees, Centre de Recherches du Service Sante des Armees, BP87, 38 702 La Tronche Cedex (France); Testylier, G., E-mail: guytestylier@crssa.net [Departement de Toxicologie, Institut de Recherche Biomedicale des Armees, Centre de Recherches du Service Sante des Armees, 24 avenue des Maquis du Gresivaudan, BP87, 38 702 La Tronche Cedex (France)

    2010-01-12

    Soman, an irreversible organophosphorus cholinesterase inhibitor, induces status epilepticus and, in sensitive brain areas, seizure-related brain damage (e.g. brain edema and neuronal loss). The brain metabolic disturbances associated with these events are ill known. In the present study, we thus evaluated these changes in a murine model of soman-induced status epilepticus up to 7 days after intoxication. Mice, protected by HI-6 and atropine methyl nitrate, were poisoned with soman (172 μg/kg) and then sacrificed at set time points, from 1 h to 7 days. Brain biopsies from the piriform cortex (Pir) and cerebellum (Cer) were analyzed by {sup 1}H HRMAS NMR spectroscopy. Spectra were then analyzed using both a supervised multivariate analysis and the QUEST procedure of jMRUI for the quantification of 17 metabolites. The multivariate analysis clearly showed the metabolic differences between a damaged structure (Pir) and a structure with less prominent changes (cerebellum) and helped to globally assess the time course of metabolic changes. Analysis of the individual metabolites showed that the major changes took place in the piriform cortex but that cerebellum was not change-free. The most prominent changes in the former were an early (1-4 h) increase in alanine and acetate, a delayed increase in lactate, glycerophosphocholine and glutamine as well as a delayed decrease in myo-inositol and N-acetylaspartate. A week after poisoning, some metabolic disturbances were still present. Further research will be necessary to clarify what could be the involvement of these metabolites in physiological processes and how they might become useful surrogate markers of brain damage and repair.

  10. Changes in mouse brain metabolism following a convulsive dose of soman: A proton HRMAS NMR study

    International Nuclear Information System (INIS)

    Fauvelle, F.; Dorandeu, F.; Carpentier, P.; Foquin, A.; Rabeson, H.; Graveron-Demilly, D.; Arvers, P.; Testylier, G.

    2010-01-01

    Soman, an irreversible organophosphorus cholinesterase inhibitor, induces status epilepticus and, in sensitive brain areas, seizure-related brain damage (e.g. brain edema and neuronal loss). The brain metabolic disturbances associated with these events are ill known. In the present study, we thus evaluated these changes in a murine model of soman-induced status epilepticus up to 7 days after intoxication. Mice, protected by HI-6 and atropine methyl nitrate, were poisoned with soman (172 μg/kg) and then sacrificed at set time points, from 1 h to 7 days. Brain biopsies from the piriform cortex (Pir) and cerebellum (Cer) were analyzed by 1 H HRMAS NMR spectroscopy. Spectra were then analyzed using both a supervised multivariate analysis and the QUEST procedure of jMRUI for the quantification of 17 metabolites. The multivariate analysis clearly showed the metabolic differences between a damaged structure (Pir) and a structure with less prominent changes (cerebellum) and helped to globally assess the time course of metabolic changes. Analysis of the individual metabolites showed that the major changes took place in the piriform cortex but that cerebellum was not change-free. The most prominent changes in the former were an early (1-4 h) increase in alanine and acetate, a delayed increase in lactate, glycerophosphocholine and glutamine as well as a delayed decrease in myo-inositol and N-acetylaspartate. A week after poisoning, some metabolic disturbances were still present. Further research will be necessary to clarify what could be the involvement of these metabolites in physiological processes and how they might become useful surrogate markers of brain damage and repair.

  11. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva; Viger-Gravel, Jasmine; Abou-Hamad, Edy; Samantaray, Manoja; Hamzaoui, Bilel; Gurinov, Andrei; Anjum, Dalaver H.; Gajan, David; Lesage, Anne; Bendjeriou-Sedjerari, Anissa; Emsley, Lyndon; Basset, Jean-Marie

    2016-01-01

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  12. Reactive surface organometallic complexes observed using dynamic nuclear polarization surface enhanced NMR spectroscopy

    KAUST Repository

    Pump, Eva

    2016-08-15

    Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy (DNP SENS) is an emerging technique that allows access to high-sensitivity NMR spectra from surfaces. However, DNP SENS usually requires the use of radicals as an exogenous source of polarization, which has so far limited applications for organometallic surface species to those that do not react with the radicals. Here we show that reactive surface species can be studied if they are immobilized inside porous materials with suitably small windows, and if bulky nitroxide bi-radicals (here TEKPol) are used as the polarization source and which cannot enter the pores. The method is demonstrated by obtaining significant DNP enhancements from highly reactive complelxes [(equivalent to Si-O-)W(Me)(5)] supported on MCM-41, and effects of pore size (6.0, 3.0 and 2.5 nm) on the performance are discussed.

  13. Monitoring of the insecticide trichlorfon by phosphorus-31 nuclear magnetic resonance (31P NMR) spectroscopy

    International Nuclear Information System (INIS)

    Talebpour, Zahra; Ghassempour, Alireza; Zendehzaban, Mehdi; Bijanzadeh, Hamid Reza; Mirjalili, Mohammad Hossein

    2006-01-01

    Trichlorfon is an organophosphorus insecticide, which is extensively being used for protection of fruit crops. Trichlorfon is a thermal labile compound, which cannot be easily determined by gas chromatography (GC) and has no suitable group for sensitive detection by high performance liquid chromatography (HPLC). In this study, a 31 P nuclear magnetic resonance ( 31 P NMR) has been described for monitoring of trichlorfon without any separation step. The quantitative works of 31 P NMR spectroscopy has been performed in the presence of an internal standard (hexamethylphosphoramide). Limit of detection (LOD) for this method has been found to be 55 mg L -1 , without any sample preparation, and the linear working range was 150-5500 mg L -1 . Relative standard deviation (R.S.D.%) of the method for three replicates within and between days was obtained ≤9%. The average recovery efficiency was approximately 99-112%. This method was applied for monitoring trichlorfon in a commercial insecticide sample and tomato sample

  14. Continuous monitoring of the zinc-phosphate acid-base cement setting reaction by proton nuclear magnetic relaxation

    International Nuclear Information System (INIS)

    Apih, T.; Lebar, A.; Pawlig, O.; Trettin, R.

    2001-01-01

    Proton nuclear magnetic relaxation is a well-established technique for continuous and non destructive monitoring of hydration of conventional Portland building cements. Here, we demonstrate the feasibility of nuclear magnetic resonance (NMR) monitoring of the setting reaction of zinc-phosphate acid-base dental cements, which harden in minutes as compared to days, as in the case of Portland cements. We compare the setting of cement powder (mainly, zinc oxide) prepared with clinically used aluminum-modified orthophosphoric acid solution with the setting of a model system where cement powder is mixed with pure orthophosphoric acid solution. In contrast to previously published NMR studies of setting Portland cements, where a decrease of spin-lattice relaxation time is attributed to enhanced relaxation at the growing internal surface, spin-lattice relaxation time T 1 increases during the set of clinically used zinc-phosphate cement. Comparison of these results with a detailed study of diffusion, viscosity, and magnetic-field dispersion of T 1 in pure and aluminum-modified orthophosphoric acid demonstrates that the increase of T 1 in the setting cement is connected with the increase of molecular mobility in the residual phosphoric acid solution. Although not taken into account so far, such effects may also significantly influence the relaxation times in setting Portland cements, particularly when admixtures with an effect on water viscosity are used. [copyright] 2001 American Institute of Physics

  15. Structural investigation of molten fluorides of nuclear interest by NMR and XAFS spectroscopies

    International Nuclear Information System (INIS)

    Pauvert, Olivier

    2009-01-01

    In the frame of the renewal of the different nuclear plans, the molten salt reactor is one of the six concepts of reactors of 4. generation. This reactor has the particularity to use a liquid fuel based on LiF-ThF 4 mixtures. In order to develop and to optimize this concept, it is important to characterize the structure of the melt and to describe its physical and chemical properties. Our work has been based on the study of the system MF-ZrF 4 (M = Li, Na, K) selected as a model of ThF 4 based systems. We have combined two spectroscopic techniques, the Nuclear Magnetic Resonance and the X-ray Absorption at high temperature, with molecular dynamics calculations. We particularly focused on the local environments of the fluorine and the zirconium. In order to interpret the NMR data obtain in the molten state, we performed a preliminary study on zirconium halides and rare earth and alkali fluoro zirconates using the 91 Zr solid-state NMR at very high magnetic fields. New correlations between structural parameters and NMR data have been established. At high temperature, in MF-ZrF 4 melts we have shown the coexistence of three different kind of Zr-based complexes with different proportions depending on the amount of ZrF 4 and on the nature of the alkali. Depending on the ZrF 4 content, three kinds of fluorine have been characterized: form free fluorines at low amount of zirconium fluorides, fluorines involved in Zr-based complexes and bridging fluorines at higher ZrF 4 content. This original and innovative approach of molten fluorides mixtures, combining NMR and EXAFS at high temperature with molecular dynamics calculations, is very efficient to describe their speciation and thus their fluoro-acidity. (author)

  16. Proton nuclear magnetic resonance studies on bulge-containing DNA oligonucleotides from a mutational hot-spot sequence

    International Nuclear Information System (INIS)

    Woodson, S.A.; Crothers, D.M.

    1987-01-01

    A series of bulge-containing and normal double-helical synthetic oligodeoxyribonucleotides, of sequence corresponding to a frame-shift mutational hot spot in the λ C/sub I/ gene, are compared by proton magnetic resonance spectroscopy at 500 MHz. The imino proton resonances are assigned by one-dimensional nuclear Overhauser effect spectroscopy. Nonselective T 1 inversion-recovery experiments are used to determine exchangeable proton lifetimes and to compare helix stability and dynamics of the three duplexes. An extra adenosine flanking the internal G-C base pairs has a strongly localized effect on helix stability, but the destabilizing effect of an extra cytidine in a C tract is delocalized over the entire G-C run. These data lead to the conclusion that the position of the bulge migrates along the run in the fast-exchange limit on the NMR time scale. Rapid migration of the bulge defect in homopolymeric sequences may help rationalize both frame-shift mutagenesis and translational frame shifting. The authors estimate that the unfavorable free energy of a localized bulge defect is 2.9-3.2 kcal/mol, in good agreement with earlier estimates for RNA helices

  17. Identification of heparin samples that contain impurities or contaminants by chemometric pattern recognition analysis of proton NMR spectral data

    Energy Technology Data Exchange (ETDEWEB)

    Zang, Qingda [University of Medicine and Dentistry of New Jersey, Department of Pharmacology, Robert Wood Johnson Medical School, Piscataway, NJ (United States); Snowdon, Inc., Monmouth Junction, NJ (United States); University of Medicine and Dentistry of New Jersey, Department of Health Informatics, School of Health Related Professions, Newark, NJ (United States); Keire, David A.; Buhse, Lucinda F.; Trehy, Michael L. [Food and Drug Administration, CDER, Division of Pharmaceutical Analysis, St. Louis, MO (United States); Wood, Richard D. [Snowdon, Inc., Monmouth Junction, NJ (United States); Mital, Dinesh P.; Haque, Syed; Srinivasan, Shankar [University of Medicine and Dentistry of New Jersey, Department of Health Informatics, School of Health Related Professions, Newark, NJ (United States); Moore, Christine M.V.; Nasr, Moheb; Al-Hakim, Ali [Food and Drug Administration, CDER, Office of New Drug Quality Assessment, Silver Spring, MD (United States); Welsh, William J. [University of Medicine and Dentistry of New Jersey, Department of Pharmacology, Robert Wood Johnson Medical School, Piscataway, NJ (United States)

    2011-08-15

    Chemometric analysis of a set of one-dimensional (1D) {sup 1}H nuclear magnetic resonance (NMR) spectral data for heparin sodium active pharmaceutical ingredient (API) samples was employed to distinguish USP-grade heparin samples from those containing oversulfated chondroitin sulfate (OSCS) contaminant and/or unacceptable levels of dermatan sulfate (DS) impurity. Three chemometric pattern recognition approaches were implemented: classification and regression tree (CART), artificial neural network (ANN), and support vector machine (SVM). Heparin sodium samples from various manufacturers were analyzed in 2008 and 2009 by 1D {sup 1}H NMR, strong anion-exchange high-performance liquid chromatography, and percent galactosamine in total hexosamine tests. Based on these data, the samples were divided into three groups: Heparin, DS {<=} 1.0% and OSCS = 0%; DS, DS > 1.0% and OSCS = 0%; and OSCS, OSCS > 0% with any content of DS. Three data sets corresponding to different chemical shift regions (1.95-2.20, 3.10-5.70, and 1.95-5.70 ppm) were evaluated. While all three chemometric approaches were able to effectively model the data in the 1.95-2.20 ppm region, SVM was found to substantially outperform CART and ANN for data in the 3.10-5.70 ppm region in terms of classification success rate. A 100% prediction rate was frequently achieved for discrimination between heparin and OSCS samples. The majority of classification errors between heparin and DS involved cases where the DS content was close to the 1.0% DS borderline between the two classes. When these borderline samples were removed, nearly perfect classification results were attained. Satisfactory results were achieved when the resulting models were challenged by test samples containing blends of heparin APIs spiked with non-, partially, or fully oversulfated chondroitin sulfate A, heparan sulfate, or DS at the 1.0%, 5.0%, and 10.0% (w/w) levels. This study demonstrated that the combination of 1D {sup 1}H NMR spectroscopy

  18. Jet probes of the nuclear and proton wavefunctions in proton--lead collisions with the ATLAS detector

    CERN Document Server

    Perepelitsa, Dennis; The ATLAS collaboration

    2014-01-01

    Measurements of high pT processes in ultrarelativistic proton-nucleus collisions are sensitive to changes in the partonic densities arising from the presence of the high-density nuclear environment. Such measurements are thought to serve as a benchmark of the so called "cold nuclear matter" effects, providing the context within which to understand the strong suppression of high pT processes observed in nucleus-nucleus collisions. However, measurements of the centrality dependence of jet production at forward (proton-going) rapidities may additionally shed light on the behavior of the proton wavefunction at large Bjorken-x. The latest ATLAS results for inclusive jets and charged particles in 31/nb of 5.02 TeV proton-lead collisions at the LHC are presented. The centrality in these collisions is characterized through the sum of the transverse energy in the lead-going forward calorimeter. The nuclear modification factors RpPb and RCP are presented for jets and high-pT charged particles as a function of transvers...

  19. Proton NMR study of extra Virgin Olive Oil with temperature: Freezing and melting kinetics

    Science.gov (United States)

    Mallamace, Domenico; Longo, Sveva; Corsaro, Carmelo

    2018-06-01

    The thermal properties of an extra Virgin Olive Oil (eVOO) depend on its composition and indeed characterize its quality. Many studies have shown that the freezing and melting behaviors of eVOOs can serve for geographical or chemical discrimination. We use Nuclear Magnetic Resonance spectroscopy to study the evolution of the fatty acids bands as a function of temperature during freezing and melting processes. In such a way we can follow separately the variations in the thermal properties of the different molecular groups during these thermodynamic phase transitions. The data indicate that the methyl group which is at the end of every fatty chain displays the major changes during both freezing and melting processes.

  20. Cross sections of nuclear reactions induced by protons, deuterons, and alpha particles. Pt.6. Phosphorus

    International Nuclear Information System (INIS)

    Tobailem, Jacques.

    1981-11-01

    Cross sections are reviewed for nuclear reactions induced by protons, deuterons, and alpha particles on phosphorus targets. When necessary, published experimental data are corrected, and, when possible, excitation functions are proposed [fr

  1. The 40th anniversary of the discovery of NMR-chemical shift and nuclear spin-spin coupling

    International Nuclear Information System (INIS)

    Zhu Zhenghe; Gou Qingquan

    1989-01-01

    After the discovery of NMR Phenomenon in the physics laboratories of E.M.Purcell at Harvard and F.Bloch at Stanford in 1946, W.G.Proctor and F.C.Yu made the successful discovery of NMR-chemical shift and nuclear spin-spin coupling at Stanford in 1950, Which brought NMR spectroscopy from the physics laboratory to the laboratories of many different fields. This is worth memorizing. Retrospecting the past 40 years, it is sure that chemical shift theory will be much more prosperous prospects

  2. Chemical characterization of materials relevant to nuclear technology using neutron and proton based nuclear analytical methods

    International Nuclear Information System (INIS)

    Acharya, R.

    2014-01-01

    Nuclear analytical techniques (NATs), utilizing neutron and proton based nuclear reactions and subsequent measurement of gamma rays, are capable of chemical characterization of various materials at major to trace concentration levels. The present article deals with the recent developments and applications of conventional and k0-based internal monostandard (i) neutron activation analysis (NAA) and (ii) prompt gamma ray NAA (PGNAA) methods as well as (iii) in situ current normalized particle induced gamma ray emission (PIGE). The materials that have been analyzed by NAA and PGNAA include (i) nuclear reactor structural materials like zircaloys, stainless steels, Ni alloys, high purity aluminium and graphite and (ii) uranium oxide, U-Th mixed oxides, uranium ores and minerals. Internal monostandard NAA (IM-NAA) method with in situ detection efficiency was used to analyze large and non-standard geometry samples and standard-less compositional characterization was carried out for zircaloys and stainless steels. PIGE methods using proton beams were standardized for quantification of low Z elements (Li to Ti) and applied for compositional analysis of borosilicate glass and lithium titanate (Li 2 TiO 3 ) samples and quantification of total B and its isotopic composition of B ( 10 B/ 11 B) in boron based neutron absorbers like B 4 C. (author)

  3. Method of detecting cancer by measuring lipid-peroxidation using NMR

    International Nuclear Information System (INIS)

    Fossel, E.T.

    1992-01-01

    A technique and an apparatus are disclosed for the detection of cancer using nuclear magnetic resonance (NMR). Specifically, NMR parameters for protons of lipid methyl and/or methylene groups are determined and compared against a corresponding value for healthy patients. Suppression of the water proton signal is employed where necessary in order to obtain a suitable spectrum for the non-water component protons. In the event that a positive reading is obtained, the level of plasma triglycerides is determined and if it is high, the patient's bodily fluid sample is further subjected to second nuclear magnetic spectroscopy. The area or the intensity of the portion correlating to 2.0 and 2.8 ppm of the resonance line generated in the second NMR is measured which discriminates between true and false positive results from the proton NMR reading and determines the presence or absence of cancer in the patient

  4. 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...

  5. Design of radiofrequency coils for NMR imaging; Desenvolvimento de bobinas de radiofrequencia para geracao de imagens por ressonancia magnetica nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, Maria Angelica

    1988-07-01

    In this work we describe and analyse different types of radiofrequency coils for NMR Imaging. Our system operates with a superconducting magnet, 22.5 cm bore, at 2.0 Tesla (85 MHz, resonant frequency for protons). Distinct structures, frequently described in the specialized literature, are discussed here. Usually the RF coils proposed are resonant circuits with distributed inductance and capacitance. We have built different types of resonators and its performance were compared. With the resonators developed here we have been able to obtain proton density images of good quality. (author)

  6. NMR study of conformational exchange and double-well proton potential in intramolecular hydrogen bonds in monoanions of succinic acid and derivatives.

    Science.gov (United States)

    Guo, Jing; Tolstoy, Peter M; Koeppe, B; Denisov, Gleb S; Limbach, Hans-Heinrich

    2011-09-08

    We present a (1)H, (2)H, and (13)C NMR study of the monoanions of succinic (1), meso- and rac-dimethylsuccinic (2, 3), and methylsuccinic (4) acids (with tetraalkylammonium as the counterion) dissolved in CDF(3)/CDF(2)Cl at 300-120 K. In all four monoanions, the carboxylic groups are linked by a short intramolecular OHO hydrogen bond revealed by the bridging-proton chemical shift of about 20 ppm. We show that the flexibility of the carbon skeleton allows for two gauche isomers in monoanions 1, 2, and 4, interconverting through experimental energy barriers of 10-15 kcal/mol (the process itself and the energy barrier are also reproduced in MP2/6-311++G** calculations). In 3, one of the gauche forms is absent because of the steric repulsion of the methyl groups. In all four monoanions, the bridging proton is located in a double-well potential and subject, at least to some extent, to proton tautomerism, for which we estimate the two proton positions to be separated by ca. 0.2 Å. In 1 and 3, the proton potential is symmetric. In 2, slowing the conformational interconversion introduces an asymmetry to the proton potential, an effect that might be strong enough even to synchronize the proton tautomerism with the interconversion of the two gauche forms. In 4, the asymmetry of the proton potential is due to the asymmetric substitution. The intramolecular H-bond is likely to remain intact during the interconversion of the gauche forms in 1, 3, and 4, whereas the situation in 2 is less clear.

  7. Proposal of experimental facilities for studies of nuclear data and radiation engineering in the Intense Proton Accelerator Project

    CERN Document Server

    Baba, M; Nagai, Y; Ishibashi, K

    2003-01-01

    A proposal is given on the facilities and experiments in the Intense Proton Accelerator Project (J-PARC) relevant to the nuclear data and radiation engineering, nuclear astrophysics, nuclear transmutation, accelerator technology and space technology and so on. (3 refs).

  8. Proton Environments in Biomimetic Calcium Phosphates Formed from Mesoporous Bioactive CaO-SiO2-P2O5 Glasses in Vitro: Insights from Solid-State NMR.

    Science.gov (United States)

    Mathew, Renny; Turdean-Ionescu, Claudia; Yu, Yang; Stevensson, Baltzar; Izquierdo-Barba, Isabel; García, Ana; Arcos, Daniel; Vallet-Regí, María; Edén, Mattias

    2017-06-22

    When exposed to body fluids, mesoporous bioactive glasses (MBGs) of the CaO-SiO 2 -P 2 O 5 system develop a bone-bonding surface layer that initially consists of amorphous calcium phosphate (ACP), which transforms into hydroxy-carbonate apatite (HCA) with a very similar composition as bone/dentin mineral. Information from various 1 H-based solid-state nuclear magnetic resonance (NMR) experiments was combined to elucidate the evolution of the proton speciations both at the MBG surface and within each ACP/HCA constituent of the biomimetic phosphate layer formed when each of three MBGs with distinct Ca, Si, and P contents was immersed in a simulated body fluid (SBF) for variable periods between 15 min and 30 days. Directly excited magic-angle-spinning (MAS) 1 H NMR spectra mainly reflect the MBG component, whose surface is rich in water and silanol (SiOH) moieties. Double-quantum-single-quantum correlation 1 H NMR experimentation at fast MAS revealed their interatomic proximities. The comparatively minor H species of each ACP and HCA component were probed selectively by heteronuclear 1 H- 31 P NMR experimentation. The initially prevailing ACP phase comprises H 2 O and "nonapatitic" HPO 4 2- /PO 4 3- groups, whereas for prolonged MBG soaking over days, a well-progressed ACP → HCA transformation was evidenced by a dominating O 1 H resonance from HCA. We show that 1 H-detected 1 H → 31 P cross-polarization NMR is markedly more sensitive than utilizing powder X-ray diffraction or 31 P NMR for detecting the onset of HCA formation, notably so for P-bearing (M)BGs. In relation to the long-standing controversy as to whether bone mineral comprises ACP and/or forms via an ACP precursor, we discuss a recently accepted structural core-shell picture of both synthetic and biological HCA, highlighting the close relationship between the disordered surface layer and ACP.

  9. NMR measurement of dynamic nuclear polarization: a technique to test the quality of its volume average obtained with different NMR coil configurations

    International Nuclear Information System (INIS)

    Zhao, W.H.; Cox, S.F.J.

    1980-07-01

    In the NMR measurement of dynamic nuclear polarization, a volume average is obtained where the contribution from different parts of the sample is weighted according to the local intensity of the RF field component perpendicular to the large static field. A method of mapping this quantity is described. A small metallic object whose geometry is chosen to perturb the appropriate RF component is scanned through the region to be occupied by the sample. The response of the phase angle of the impedance of a tuned circuit comprising the NMR coil gives a direct measurement of the local weighting factor. The correlation between theory and experiment was obtained by using a circular coil. The measuring method, checked in this way, was then used to investigate the field profiles of practical coils which are required to be rectangular for a proposed experimental neutron polarizing filter. This method can be used to evaluate other practical RF coils. (author)

  10. Reaction pathways of proton transfer in hydrogen-bonded phenol-carboxylate complexes explored by combined UV-vis and NMR spectroscopy.

    Science.gov (United States)

    Koeppe, Benjamin; Tolstoy, Peter M; Limbach, Hans-Heinrich

    2011-05-25

    Combined low-temperature NMR/UV-vis spectroscopy (UVNMR), where optical and NMR spectra are measured in the NMR spectrometer under the same conditions, has been set up and applied to the study of H-bonded anions A··H··X(-) (AH = 1-(13)C-2-chloro-4-nitrophenol, X(-) = 15 carboxylic acid anions, 5 phenolates, Cl(-), Br(-), I(-), and BF(4)(-)). In this series, H is shifted from A to X, modeling the proton-transfer pathway. The (1)H and (13)C chemical shifts and the H/D isotope effects on the latter provide information about averaged H-bond geometries. At the same time, red shifts of the π-π* UV-vis absorption bands are observed which correlate with the averaged H-bond geometries. However, on the UV-vis time scale, different tautomeric states and solvent configurations are in slow exchange. The combined data sets indicate that the proton transfer starts with a H-bond compression and a displacement of the proton toward the H-bond center, involving single-well configurations A-H···X(-). In the strong H-bond regime, coexisting tautomers A··H···X(-) and A(-)···H··X are observed by UV. Their geometries and statistical weights change continuously when the basicity of X(-) is increased. Finally, again a series of single-well structures of the type A(-)···H-X is observed. Interestingly, the UV-vis absorption bands are broadened inhomogeneously because of a distribution of H-bond geometries arising from different solvent configurations.

  11. Blind testing of routine, fully automated determination of protein structures from NMR data.

    NARCIS (Netherlands)

    Rosato, A.; Aramini, J.M.; Arrowsmith, C.; Bagaria, A.; Baker, D.; Cavalli, A.; Doreleijers, J.; Eletsky, A.; Giachetti, A.; Guerry, P.; Gutmanas, A.; Guntert, P.; He, Y.; Herrmann, T.; Huang, Y.J.; Jaravine, V.; Jonker, H.R.; Kennedy, M.A.; Lange, O.F.; Liu, G.; Malliavin, T.E.; Mani, R.; Mao, B.; Montelione, G.T.; Nilges, M.; Rossi, P.; Schot, G. van der; Schwalbe, H.; Szyperski, T.A.; Vendruscolo, M.; Vernon, R.; Vranken, W.F.; Vries, S.D. de; Vuister, G.W.; Wu, B.; Yang, Y.; Bonvin, A.M.

    2012-01-01

    The protocols currently used for protein structure determination by nuclear magnetic resonance (NMR) depend on the determination of a large number of upper distance limits for proton-proton pairs. Typically, this task is performed manually by an experienced researcher rather than automatically by

  12. Blind Testing of Routine, Fully Automated Determination of Protein Structures from NMR Data

    NARCIS (Netherlands)

    Rosato, A.; Aramini, J.M.; van der Schot, G.; de Vries, S.J.|info:eu-repo/dai/nl/304837717; Bonvin, A.M.J.J.|info:eu-repo/dai/nl/113691238

    2012-01-01

    The protocols currently used for protein structure determination by nuclear magnetic resonance (NMR) depend on the determination of a large number of upper distance limits for proton-proton pairs. Typically, this task is performed manually by an experienced researcher rather than automatically by

  13. Calculation of nuclear data for fast neutron and proton radiotherapy: A new ICRU report

    International Nuclear Information System (INIS)

    Chadwick, M.B.

    1997-01-01

    The author discusses the determination of nuclear interaction cross sections that are needed for fast neutron and proton radiotherapy. Both nuclear theory and experimental results are used to evaluate these data. An International Commission on Radiation Units and Measurements (ICRU) report, which is expected to be issued in 1998 and which compiles these data, is described

  14. Absolute quantitative proton NMR spectroscopy based on the amplitude of the local water suppression pulse. Quantification of brain water and metabolites

    DEFF Research Database (Denmark)

    Danielsen, E R; Henriksen, O

    1994-01-01

    Quantification in localized proton NMR spectroscopy has been achieved by various methods in recent years. A new method for absolute quantification is described in this paper. The method simultaneously rules out problems with B1 field inhomogeneity and coil loading, utilizing a relation between th......M and [NAA] = 9.15 +/- 0.74 nM. It is concluded that the quantification method is easily applied in vivo, and that the absolute concentrations obtained are similar to results in other studies except those relying on assumptions of the concentration of an internal reference. The advantage...

  15. Studies of protonic self-diffusion and conductivity in 12-tungstophophoric acid hydrates by pulsed field gradient 1H NMR and ac Conductivity

    International Nuclear Information System (INIS)

    Slade, R.C.; Pressman, H.A.; Barker, J.; Strange, J.H.

    1988-01-01

    Temperature dependent protonic conductivities σ and 1/H self-diffusion coefficients, D, are reported for polycrystalline hydrates of 12-tungstophosphoric acid (TPA). Conductivities were measured using ac admittane spectrometry and diffusion coefficients by the pulsed field gradient NMR technique. Conductivities for the hydrates TPA.nH 2 O (n=6, 14, 21) increase with n. Examination of σ and D values and of activation techniques shows self-diffusion and conduction to occur by different mechanisms in the higher hydrates. 25 refs.; 14 figs.; 1 table

  16. Measurement of the Relaxation Rate of the Magnetization in Mn{sub 12}O{sub 12} -Acetate Using Proton NMR Echo

    Energy Technology Data Exchange (ETDEWEB)

    Jang, Z. H. [Department of Physics and Astronomy, Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Lascialfari, A. [Dipartimento di Fisica ' ' A. Volta' ' e Unita' , INFM di Pavia, Via Bassi 6, 27100 Pavia, (Italy); Borsa, F. [Department of Physics and Astronomy, Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Dipartimento di Fisica ' ' A. Volta' ' e Unita' , INFM di Pavia, Via Bassi 6, 27100 Pavia, (Italy); Gatteschi, D. [Department of Chemistry, University of Florence, Via Maragliano 77, 50144 Firenze, (Italy)

    2000-03-27

    We present a novel method to measure the relaxation rate W of the magnetization of Mn{sub 12}O {sub 12} -acetate (Mn12) magnetic molecular cluster in its S=10 ground state at low T . It is based on the observation of an exponential growth in time of the proton NMR signal during the thermal equilibration of the magnetization of the molecules. We can explain the novel effect with a simple model which relates the intensity of the proton echo signal to the microscopic reversal of the magnetization of each individual Mn12 molecule during the equilibration process. The method should find wide application in the study of magnetic molecular clusters in off-equilibrium conditions. (c) 2000 The American Physical Society.

  17. Nuclear magnetic resonance (NMR) spectroscopy and its application to biomedical research

    Energy Technology Data Exchange (ETDEWEB)

    Nakazawa, Mikio; Imai, Shoichi

    1988-07-01

    The principles of nuclear magnetic resonance (NMR) spectroscopy were explained and its application to biomedical research discussed. With /sup 31/P-NMR, it is feasible to conduct a continuous, non-invasive measurement of the contents of myocardial high-energy phosphate compounds and the intracellular pH (determined by monitoring the pH dependent shift of the inorganic phosphate peak relative to that of creatine phosphate), and to correlate them with the mechanical function. The determination of the free magnesium concentration is also possible on a similar principle to that for pH determination (the shift of MgATP peaks relative to ATP is utilized in this case). It is estimated to be 0.3 mM and was found not to be changed during ischemia. Several examples of studies including our own conducted to delineate the ischemic derangements of the myocardial energy metabolism and the effects of various interventions thereupon were illustrated. Finally a brief mention was made of the saturation transfer technique. This is the only method with which one can study the kinetics of the enzyme reactions under in vivo conditions. The application of the method for analysis of the creatine kinase reaction and the ATP synthesis was demonstrated. (author) 49 refs.

  18. Nuclear magnetic resonance (NMR) spectroscopy and its application to biomedical research

    International Nuclear Information System (INIS)

    Nakazawa, Mikio; Imai, Shoichi

    1988-01-01

    The principles of nuclear magnetic resonance (NMR) spectroscopy were explained and its application to biomedical research discussed. With 31 P-NMR, it is feasible to conduct a continuous, non-invasive measurement of the contents of myocardial high-energy phosphate compounds and the intracellular pH (determined by monitoring the pH dependent shift of the inorganic phosphate peak relative to that of creatine phosphate), and to correlate them with the mechanical function. The determination of the free magnesium concentration is also possible on a similar principle to that for pH determination (the shift of MgATP peaks relative to ATP is utilized in this case). It is estimated to be 0.3 mM and was found not to be changed during ischemia. Several examples of studies including our own conducted to delineate the ischemic derangements of the myocardial energy metabolism and the effects of various interventions thereupon were illustrated. Finally a brief mention was made of the saturation transfer technique. This is the only method with which one can study the kinetics of the enzyme reactions under in vivo conditions. The application of the method for analysis of the creatine kinase reaction and the ATP synthesis was demonstrated. (author) 49 refs

  19. Phosphorus-31 NMR (nuclear magnetic resonance) analysis of gold plating baths

    Energy Technology Data Exchange (ETDEWEB)

    Smith, R.E.

    1990-01-01

    This report describes the nuclear magnetic resonance (NMR) analysis of the gold plating baths in the Micro-Miniature Electronic Assembly department of Allied-Signal Inc., Kansas City Division (KCD). The baths were analyzed for phosphorylated components. In freshly prepared gold plating baths, a 50-percent aqueous solution of aminotrimethylphosphonate (ATMP) is the principal compound observed. As the bath is used in production, the ATMP breaks down and new materials (phosphate, ADMP, and AMMP) are identified. The NMR method was used to monitor the concentrations of the ATMP and breakdown products for a nine-month period. The 225-liter bath had plated approximately 100 square feet of gold during the nine-month period. These results can be used to predict the performance of baths as they are used in production. The accuracy of the analysis is 96 percent for ATMP and 92 percent for phosphate. The precision (relative standard deviation) is 5.2 percent for ATMP and 4.5 percent for phosphate. 1 ref., 5 figs., 2 tabs.

  20. Estimating side-chain order in methyl-protonated, perdeuterated proteins via multiple-quantum relaxation violated coherence transfer NMR spectroscopy

    International Nuclear Information System (INIS)

    Sun Hechao; Godoy-Ruiz, Raquel; Tugarinov, Vitali

    2012-01-01

    Relaxation violated coherence transfer NMR spectroscopy (Tugarinov et al. in J Am Chem Soc 129:1743–1750, 2007) is an established experimental tool for quantitative estimation of the amplitudes of side-chain motions in methyl-protonated, highly deuterated proteins. Relaxation violated coherence transfer experiments monitor the build-up of methyl proton multiple-quantum coherences that can be created in magnetically equivalent spin-systems as long as their transverse magnetization components relax with substantially different rates. The rate of this build-up is a reporter of the methyl-bearing side-chain mobility. Although the build-up of multiple-quantum 1 H coherences is monitored in these experiments, the decay of the methyl signal during relaxation delays occurs when methyl proton magnetization is in a single-quantum state. We describe a relaxation violated coherence transfer approach where the relaxation of multiple-quantum 1 H– 13 C methyl coherences during the relaxation delay period is quantified. The NMR experiment and the associated fitting procedure that models the time-dependence of the signal build-up, are applicable to the characterization of side-chain order in [ 13 CH 3 ]-methyl-labeled, highly deuterated protein systems up to ∼100 kDa in molecular weight. The feasibility of extracting reliable measures of side-chain order is experimentally verified on methyl-protonated, perdeuterated samples of an 8.5-kDa ubiquitin at 10°C and an 82-kDa Malate Synthase G at 37°C.

  1. Mixed micelles of polyethylene glycol (23) lauryl ether with ionic surfactants studied by proton 1D and 2D NMR.

    Science.gov (United States)

    Gao, Hong-Chang; Zhao, Sui; Mao, Shi-Zhen; Yuan, Han-Zhen; Yu, Jia-Yong; Shen, Lian-Fang; Du, You-Ru

    2002-05-01

    (1)H NMR chemical shift, spin-lattice relaxation time, spin-spin relaxation time, self-diffusion coefficient, and two-dimensional nuclear Overhauser enhancement (2D NOESY) measurements have been used to study the nonionic-ionic surfactant mixed micelles. Cetyl trimethyl ammonium bromide (CTAB) and sodium dodecyl sulfate (SDS) were used as the ionic surfactants and polyethylene glycol (23) lauryl ether (Brij-35) as the nonionic surfactant. The two systems are both with varying molar ratios of CTAB/Brij-35 (C/B) and SDS/Brij-35 (S/B) ranging from 0.5 to 2, respectively, at a constant concentration of 6 mM for Brij-35 in aqueous solutions. Results give information about the relative arrangement of the surfactant molecules in the mixed micelles. In the former system, the trimethyl groups attached to the polar heads of the CTAB molecules are located between the first oxy-ethylene groups next to the hydrophobic chains of Brij-35 molecules. These oxy-ethylene groups gradually move outward from the hydrophobic core of the mixed micelle with an increase in C/B in the mixed solution. In contrast to the case of the CTAB/Triton X-100 system, the long flexible hydrophilic poly oxy-ethylene chains, which are in the exterior part of the mixed micelles, remain coiled, but looser, surrounding the hydrophobic core. There is almost no variation in conformation of the hydrophilic chains of Brij-35 molecules in the mixed micelles of the SDS/Brij-35 system as the S/B increases. The hydrophobic chains of both CTAB and SDS are co-aggregated with Brij-35, respectively, in their mixed micellar cores.

  2. Understanding the proton radius puzzle: Nuclear structure effects in light muonic atoms

    Directory of Open Access Journals (Sweden)

    Ji Chen

    2016-01-01

    Full Text Available We present calculations of nuclear structure effects to the Lamb shift in light muonic atoms. We adopt a modern ab-initio approach by combining state-of-the-art nuclear potentials with the hyperspherical harmonics method. Our calculations are instrumental to the determination of nuclear charge radii in the Lamb shift measurements, which will shed light on the proton radius puzzle.

  3. Nuclear design aspect of the Korean high intensity proton accelerator project

    Energy Technology Data Exchange (ETDEWEB)

    Chang, Jonghwa; Song, Tae-Yung [Korea Atomic Energy Research Inst., Yusong, Taejon (Korea, Republic of)

    1998-11-01

    A plan to construct a high current proton accelerator has been proposed by KAERI. We are presenting the required nuclear design to support the project as well as a brief overview of the proposed proton accelerator. The target and core design is highlighted to show feasibility of incineration of minor actinides from the spent fuel of light water reactors. Radiation shielding and activation analyses are also important for the design and the license of the accelerator. (author)

  4. MetIDB: A Publicly Accessible Database of Predicted and Experimental 1H NMR Spectra of Flavonoids

    NARCIS (Netherlands)

    Mihaleva, V.V.; Beek, te T.A.; Zimmeren, van F.; Moco, S.I.A.; Laatikainen, R.; Niemitz, M.; Korhonen, S.P.; Driel, van M.A.; Vervoort, J.

    2013-01-01

    Identification of natural compounds, especially secondary metabolites, has been hampered by the lack of easy to use and accessible reference databases. Nuclear magnetic resonance (NMR) spectroscopy is the most selective technique for identification of unknown metabolites. High quality 1H NMR (proton

  5. Application of nuclear magnetic resonance (NMR) in study of thyroid gland

    International Nuclear Information System (INIS)

    Sinadinovic, J.; Ratkovic, S.; Kraincanic, M.

    1982-01-01

    A correlation was found between microstructural and biochemical changes of the thyroid gland and proton magnetic relaxation of tissue water. A significant increase of both relaxation times (T1, T2) was noted in thyroid tissue of rats treated with antithyroid drugs (PTU, C104) or TSH and was inversely correlated with thyroglobulin content in the gland and its morphological structure. When the treatment with PTU or C104 was interrupted, the relaxation times returned to normal values. These changes were in close correlation with the involution of structural changes in the thyroid gland and reaccumulation of follicular colloid (Tg). After T4, T3 or iodine treatment the relaxation times in the stimulated gland decreased following an increase of Tg content in the gland. It was observed that the relaxation times of the thyroid tissue of rats are in strong negative correlation with Tg concentration. Normal values for T1 in rat (530 msec) and guinea-pig (700 msec) thyroid glands are quite different. These species differences are related to the microstructural properties of thyroid glands, i.e. to the composition, structure, and degree of aggregation of follicular colloid (Tg). Finally, the NMR method could be applied in physiological and pathological examinations of the thyroid gland

  6. 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.

  7. 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

  8. Mechanism of adenylate kinase. Demonstration of a functional relationship between aspartate 93 and Mg2+ by site-directed mutagenesis and proton, phosphorus-31, and magnesium-25 NMR

    International Nuclear Information System (INIS)

    Yan, Honggao; Tsai, Mingdaw

    1991-01-01

    Earlier magnetic resonance studies suggested no direct interaction between Mg 2+ ions and adenylate kinase (AK) in the AK·MgATP (adenosine 5'-triphosphate) complex. However, recent NMR studies concluded that the carboxylate of aspartate 119 accepts a hydrogen bond from a water ligand of the bound Mg 2+ ion in the muscle AK · MgATP complex. On the other hand, in the 2.6-angstrom crystal structure of the yeast AK·MgAP 5 A [P 1 , P 5 -bis(5'-adenosyl)pentaphosphate] complex, the Mg 2+ ion is in proximity to aspartate 93. Substitution of Asp-93 with alanine resulted in no change in dissociation constants, 4-fold increases in K m , and a 650-fold decrease in k cat . Notable changes have been observed in the chemical shifts of the aromatic protons of histidine 36 and a few other aromatic residues. However, the results of detailed analyses of the free enzymes and the AK·MgAP 5 A complexes by one- and two-dimensional NMR suggested that the changes are due to localized perturbations. Thus it is concluded that Asp-93 stabilizes the transition state by ca. 3.9 kcal/mol. Other results raised the question of whether Mg 2+ could bind to D93A·nucleotide complexes, which was then probed by 25 MgNMR. The results suggest that Mg 2+ does bind to the D93A·AP 5 A complex, but possibly only weakly

  9. One-azabicyclic compounds. 22. Stereochemistry and /sup 13/C NMR spectra of salts of pyrrolizidine and its homologs with protonic acids

    Energy Technology Data Exchange (ETDEWEB)

    Subbotin, O.A.; Skvortsov, I.M.

    1986-06-01

    /sup 13/C NMR spectra were obtained for pyrrolizidinium salts and their homologs and their signals were assigned. With the exception of highly strained cis-3,8-H-cis-5,8-H-3,5-dimethylpyrrolizidine (VI), all the bases studied upon their direct mixing with CF/sub 3/CO/sub 2/H form salts only with cis-fused rings in the cation. Mixtures of salts with cis- and trans-fused pyrrolizidinium fragments are formed upon the reaction of cis-3,8-H-methyl- (III) and cis-3,8-H-cis-5,8-H-3,5-dimethylpyrrolizidine (VI) under conditions close to those for kinetically-controlled amine protonation. The /sup 13/C NMR spectra of the isomeric pyrrolizidinium salts obtained as a result of the absorption of base VI by sulfuric acid were used to evaluate the conformational equilibrium in the starting compound VI. The /sup 13/C NMR chemical shifts of unsubstituted trans-fused pyrrolizidinium salts were predicted.

  10. Mesoporous Silica Nanoparticles Loaded with Surfactant: Low Temperature Magic Angle Spinning 13C and 29Si NMR Enhanced by Dynamic Nuclear Polarization

    Energy Technology Data Exchange (ETDEWEB)

    Lafon, Olivier [Universite de Lille Nord de France; Thankamony, Aany S. Lilly [Universite de Lille Nord de France; Kokayashi, Takeshi [Ames Laboratory; Carnevale, Diego [Ecole Polytechnique Federale de Lausanne; Vitzthum, Veronika [Ecole Polytechnique Federale de Lausanne; Slowing, Igor I. [Ames Laboratory; Kandel, Kapil [Ames Laboratory; Vezin, Herve [Universite de Lille Nord de France; Amoureux, Jean-Paul [Universite de Lille Nord de France; Bodenhausen, Geoffrey [Ecole Polytechnique Federale de Lausanne; Pruski, Marek [Ames Laboratory

    2012-12-21

    We show that dynamic nuclear polarization (DNP) can be used to enhance NMR signals of 13C and 29Si nuclei located in mesoporous organic/inorganic hybrid materials, at several hundreds of nanometers from stable radicals (TOTAPOL) trapped in the surrounding frozen disordered water. The approach is demonstrated using mesoporous silica nanoparticles (MSN), functionalized with 3-(N-phenylureido)propyl (PUP) groups, filled with the surfactant cetyltrimethylammonium bromide (CTAB). The DNP-enhanced proton magnetization is transported into the mesopores via 1H–1H spin diffusion and transferred to rare spins by cross-polarization, yielding signal enhancements εon/off of around 8. When the CTAB molecules are extracted, so that the radicals can enter the mesopores, the enhancements increase to εon/off ≈ 30 for both nuclei. A quantitative analysis of the signal enhancements in MSN with and without surfactant is based on a one-dimensional proton spin diffusion model. The effect of solvent deuteration is also investigated.

  11. 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)

  12. Nuclear spectroscopy with Geant4: Proton and neutron emission & radioactivity

    Energy Technology Data Exchange (ETDEWEB)

    Sarmiento, L. G., E-mail: Luis.Sarmiento@nuclear.lu.se; Rudolph, D. [Department of Physics, Lund University, 22100 Lund (Sweden)

    2016-07-07

    With the aid of a novel combination of existing equipment – JYFLTRAP and the TASISpec decay station – it is possible to perform very clean quantum-state selective, high-resolution particle-γ decay spectroscopy. We intend to study the determination of the branching ratio of the ℓ = 9 proton emission from the I{sup π} = 19/2{sup −}, 3174-keV isomer in the N = Z − 1 nucleus {sup 53}Co. The study aims to initiate a series of similar experiments along the proton dripline, thereby providing unique insights into “open quantum systems”. The technique has been pioneered in case studies using SHIPTRAP and TASISpec at GSI. Newly available radioactive decay modes in Geant4 simulations are going to corroborate the anticipated experimental results.

  13. Nuclear spectroscopy with Geant4: Proton and neutron emission & radioactivity

    Science.gov (United States)

    Sarmiento, L. G.; Rudolph, D.

    2016-07-01

    With the aid of a novel combination of existing equipment - JYFLTRAP and the TASISpec decay station - it is possible to perform very clean quantum-state selective, high-resolution particle-γ decay spectroscopy. We intend to study the determination of the branching ratio of the ℓ = 9 proton emission from the Iπ = 19/2-, 3174-keV isomer in the N = Z - 1 nucleus 53Co. The study aims to initiate a series of similar experiments along the proton dripline, thereby providing unique insights into "open quantum systems". The technique has been pioneered in case studies using SHIPTRAP and TASISpec at GSI. Newly available radioactive decay modes in Geant4 simulations are going to corroborate the anticipated experimental results.

  14. Photochemically induced dynamic nuclear polarization NMR study of yeast and horse muscle phosphoglycerate kinase

    International Nuclear Information System (INIS)

    Scheffler, J.E.; Cohn, M.

    1986-01-01

    A photochemically induced dynamic nuclear polarization (photo-CIDNP) study of yeast and horse muscle phosphoglycerate kinase with flavin dyes was undertaken to identify the histidine, tryptophan, and tyrosine resonances in the aromatic region of the simplified 1 H NMR spectra of these enzymes and to investigate the effect of substrates on the resonances observable by CIDNP. Identification of the CIDNP-enhanced resonances with respect to the type of amino acid residue has been achieved since only tyrosine yields emission peaks and the dye 8-aminoriboflavin enhances tryptophan but not histidine. By use of the known amino acid sequences and structures derived from X-ray crystallographic studies of the enzymes from the two species, assignment of the specific residues in the protein sequences giving rise to the CIDNP spectra was partially achieved. In addition, flavin dye accessibility was used to probe any changes in enzyme structure induced by substrate binding. The accessibility of a tyrosine to photoexcited flavin is reduced in the presence of MgATP. Since the tyrosine residues are located some distance from the MgATP binding site of the catalytic center, it is proposed either that this change is due to a distant conformational change or that a second metal-ATP site inferred from other studies lies close to one of the tyrosines. Horse muscle phosphoglycerate kinase exhibits seven resonances by CIDNP NMR. The addition of 3-phosphoglycerate and MgATP results in the appearance of two additional resonances in the CIDNP spectrum due to a histidine residue that is inaccessible to flavin in both the enzyme alone and its binary complex with 3-phosphoglycerate. The CIDNP spectra are consistent with the suggestions that binding of 3-phosphoglycerate alone is insufficient to effect domain movement and that binding of both substrates are required for conversion of the horse muscle enzyme to its catalytically active form

  15. A Medical Application of Nuclear Physics: Particle Radiotherapy with Protons

    Science.gov (United States)

    Farr, Jonathan B.

    2006-10-01

    Since the discovery of radiation, applications have been made to medicine. The advent of higher energy particle accelerators in the second half of the twentieth century enabled modern tele-therapy using relatively high energy x-rays and particles. Today mega-voltage (MV) x-rays are the most common modality of delivering high doses of potentially life saving radiation to a wide variety of disease, mostly malignant cancers. However, the maximum radiation dose that can be delivered is always limited by the effects to critical surrounding biologic structures. In many cases, due to their physical properties, ``heavy'' particle radiotherapy with protons and light ions may provide an advantage in this respect over MV x-rays allowing either a higher dose of radiation to be delivered to the volume or, for the same dose, reducing the concomitant damage to critical structures. This motivation, together with recent advances in particle therapy systems that are making the technology more readily available, is serving to grow the field of particle therapy. In particular, treatment with fast protons is becoming more widespread with over 20 facilities operating worldwide and more under construction. This presentation will provide an introduction to heavy particle therapy and additional details specifically on proton therapy.

  16. Computer-aided method for recognition of proton track in nuclear emulsion

    International Nuclear Information System (INIS)

    Ruan Jinlu; Li Hongyun; Song Jiwen; Zhang Jianfu; Chen Liang; Zhang Zhongbing; Liu Jinliang

    2014-01-01

    In order to overcome the shortcomings of the manual method for proton-recoil track recognition in nuclear emulsions, a computer-aided track recognition method was studied. In this method, image sequences captured by a microscope system were processed through image convolution with composite filters, binarization by multi thresholds, track grains clustering and redundant grains removing to recognize the track grains in the image sequences. Then the proton-recoil tracks were reconstructed from the recognized track grains through track reconstruction. The proton-recoil tracks in the nuclear emulsion irradiated by the neutron beam at energy of 14.9 MeV were recognized by the computer-aided method. The results show that proton-recoil tracks reconstructed by this method consist well with those reconstructed by the manual method. This compute-raided track recognition method lays an important technical foundation of developments of a proton-recoil track automatic recognition system and applications of nuclear emulsions in pulsed neutron spectrum measurement. (authors)

  17. Nuclear magnetic resonance (NMR): application to examine liver tissues during invasion of the Liver fluke in cattle

    International Nuclear Information System (INIS)

    Wranicz, M.; Podbielski, T.; Grabiec, S.

    1989-01-01

    The T 1 and T 2 relaxation times of protons of hydrogen in the liver parenchyma and biliary ducts in normal and parazitized by the Liver fluke cows were determined. A method of the NMR in which a lenght or relaxation time is an index was applied. The value of this index is characteristic for determined physiological and pathological states of cells and it reveals changes which developed in body cells. It was found that tissues of cows parazitized by the Liver fluke (parenchyma and biliary ducts) and healthy ones differ significantly by the lenght of relaxation times. Parazitized tissues show a longer relaxation time than tissues of normal cows. (author)

  18. Nuclear breakup of 17Ne and its two-proton halo structure

    Energy Technology Data Exchange (ETDEWEB)

    Wamers, Felix; Aumann, Thomas [Institut fuer Kernphysik, TU Darmstadt (Germany); Bertulani, Carlos [Texas A and M University-Commerce, Commerce (United States); Chulkov, Leonid; Heil, Michael; Simon, Haik [Kernreaktionen und Nukleare Astrophysik, GSI, Darmstadt (Germany); Marganiec, Justyna [Extreme Matter Institute, GSI, Darmstadt (Germany); JINA, Notre Dame (United States); Plag, Ralf [Kernreaktionen und Nukleare Astrophysik, GSI, Darmstadt (Germany); Goethe Universitaet, Frankfurt am Main (Germany); Collaboration: R3B-Collaboration

    2012-07-01

    {sup 17}Ne is a proton-dripline nucleus that has raised interest in nuclear-structure physics in recent years. As a ({sup 15}O+2p) Borromean 3-body system, it is often considered to be a 2-proton-halo nucleus, yet lacking concluding experimental quantification of structure. We have studied breakup reactions of 500 AMeV {sup 17}Ne secondary beams in inverse kinematics using the R3B-LAND setup at GSI. The foci were on (p,2p) quasi-free scattering on a CH{sub 2} target, and on one-proton-knockout reactions on a carbon target. Recoil protons have been detected with Si-Strip detectors and a surrounding 4{pi} NaI spectrometer. Furthermore, projectile-like forward protons after one-proton knockout from {sup 17}Ne have been measured in coincidence with the {sup 15}O residual core. The resulting relative-energy spectrum of the unbound {sup 16}F, as well as proton-removal cross sections with CH{sub 2} and C targets, and the transverse-momentum distributions of the residual fragments are presented. Conclusions on the ground-state structure of {sup 17}Ne are discussed.

  19. Structural Elucidation of Metabolites of Synthetic Cannabinoid UR-144 by Cunninghamella elegans Using Nuclear Magnetic Resonance (NMR) Spectroscopy.

    Science.gov (United States)

    Watanabe, Shimpei; Kuzhiumparambil, Unnikrishnan; Fu, Shanlin

    2018-03-08

    The number of new psychoactive substances keeps on rising despite the controlling efforts by law enforcement. Although metabolism of the newly emerging drugs is continuously studied to keep up with the new additions, the exact structures of the metabolites are often not identified due to the insufficient sample quantities for techniques such as nuclear magnetic resonance (NMR) spectroscopy. The aim of the study was to characterise several metabolites of the synthetic cannabinoid (1-pentyl-1H-indol-3-yl) (2,2,3,3-tetramethylcyclopropyl) methanone (UR-144) by NMR spectroscopy after the incubation with the fungus Cunninghamella elegans. UR-144 was incubated with C. elegans for 72 h, and the resulting metabolites were chromatographically separated. Six fractions were collected and analysed by NMR spectroscopy. UR-144 was also incubated with human liver microsomes (HLM), and the liquid chromatography-high resolution mass spectrometry analysis was performed on the HLM metabolites with the characterised fungal metabolites as reference standards. Ten metabolites were characterised by NMR analysis including dihydroxy metabolites, carboxy and hydroxy metabolites, a hydroxy and ketone metabolite, and a carboxy and ketone metabolite. Of these metabolites, dihydroxy metabolite, carboxy and hydroxy metabolites, and a hydroxy and ketone metabolite were identified in HLM incubation. The results indicate that the fungus is capable of producing human-relevant metabolites including the exact isomers. The capacity of the fungus C. elegans to allow for NMR structural characterisation by enabling production of large amounts of metabolites makes it an ideal model to complement metabolism studies.

  20. Experimental cross-sections for proton-induced nuclear reactions on Mo-nat

    Czech Academy of Sciences Publication Activity Database

    Červenák, Jaroslav; Lebeda, Ondřej

    2016-01-01

    Roč. 380, AUG (2016), s. 32-49 ISSN 0168-583X R&D Projects: GA MŠk(CZ) LM2011019 Institutional support: RVO:61389005 Keywords : cross-sections * excitation functions * proton-induced nuclear reactions * natural molybdenum * Mo-99 * Tc-99m * Tc96m+g * Tc-95m * thick target yields * U-120M cyclotron Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.109, year: 2016

  1. High energy nuclear data evaluations for neutron-, proton-, and photon-induced reactions at KAERI

    International Nuclear Information System (INIS)

    Lee, Young Ouk; Chang, Jong Hwa; Kim, Doo Hwan; Lee, Jeong Yeon; Han, Yinlu; Sukhovitski, Efrem Sh.

    2001-01-01

    The Korea Atomic Energy Research Institute (KAERI) is building high energy neutron-, proton-, and photon-induced nuclear data libraries for energies up to hundreds MeV in response to nuclear data needs from various R and Ds and applications. The librares provide nuclear data needed for the accelerator-driven transmutation of nuclear waste and radiation transport simulations of cancer radiotherapy. The neutron library currently has 10 isotopes such as C-12, N-14, O-16, Al-27, Si-28, Ca-40, Fe-56, Ni-58, Zr-90, Sn-120, and Pb-208 for energies from 20 up to 400 MeV. The proton nuclear data were evaluated in a consistent manner with the neutron case, using the same nuclear model parameters. In addition to the same isotopes included in the neutron library, the proton library has 70 extra isotopes of 24 elements ranging from nitrogen to lead up to 150 MeV for which the evaluations are focused on the medical and activation analyses applications. The photonuclear data library has been built along with international collaboration by participating in the IAEA's Coordinated Research Project (CRP) which ended last year. Currently the KAERI photonuclear library includes 143 isotopes of 39 elements

  2. Structure and dynamics of paramagnetic transients by pulsed EPR and NMR detection of nuclear resonance. [Pulse radiolysis of methanol in D/sub 2/O

    Energy Technology Data Exchange (ETDEWEB)

    Trifunac, A.D.

    1981-01-01

    Structure and dynamics of transient radicals in pulse radiolysis can be studied by time resolved EPR and NMR techniques. EPR study of kinetics and relaxation is illustrated. The NMR detection of nuclear resonance in transient radicals is a new method which allows the study of hyperfine coupling, population dynamics, radical kinetics, and reaction mechanism. 9 figures.

  3. Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)(-) bonded system.

    Science.gov (United States)

    Pylaeva, Svetlana; Allolio, Christoph; Koeppe, Benjamin; Denisov, Gleb S; Limbach, Hans-Heinrich; Sebastiani, Daniel; Tolstoy, Peter M

    2015-02-14

    We present a joint experimental and quantum chemical study on the influence of solvent dynamics on the protonation equilibrium in a strongly hydrogen bonded phenol-acetate complex in CD2Cl2. Particular attention is given to the correlation of the proton position distribution with the internal conformation of the complex itself and with fluctuations of the aprotic solvent. Specifically, we have focused on a complex formed by 4-nitrophenol and tetraalkylammonium-acetate in CD2Cl2. Experimentally we have used combined low-temperature (1)H and (13)C NMR and UV-vis spectroscopy and showed that a very strong OHO hydrogen bond is formed with proton tautomerism (PhOH···(-)OAc and PhO(-)···HOAc forms, both strongly hydrogen bonded). Computationally, we have employed ab initio molecular dynamics (70 and 71 solvent molecules, with and without the presence of a counter-cation, respectively). We demonstrate that the relative motion of the counter-cation and the "free" carbonyl group of the acid plays the major role in the OHO bond geometry and causes proton "jumps", i.e. interconversion of PhOH···(-)OAc and PhO(-)···HOAc tautomers. Weak H-bonds between CH(CD) groups of the solvent and the oxygen atom of carbonyl stabilize the PhOH···(-)OAc type of structures. Breaking of CH···O bonds shifts the equilibrium towards PhO(-)···HOAc form.

  4. Nuclear interactions of 400 GeV protons in emulsion

    International Nuclear Information System (INIS)

    Otterlund, I.; Stenlund, E.; Andersson, B.; Nilsson, G.; Adamovic, O.; Juric, M.; Areti, H.; Hebert, C.J.D.; Hebert, J.; Baumann, G.; Devienne, R.; Bolta, J.M.; Sanchis, M.A.; Bravo, L.; Niembro, R.; Ruiz, A.; Villar, E.

    1978-01-01

    The authors report on 400 GeV proton-emulsion nuclei reactions and compare the results to hadron-nucleus reactions at smaller energies. In particular they present results on the emission of fast target protons (essentially grey track particles) and on their correlation with the number of collisions inside the nucleus, γ, with the number of charged evaporated particles (essentially black track particles) and with the number of pions produced (essentially shower particles). It is observed that the main features of the 200-400 GeV data are very similar. However, it is found that the mean shower-particle multiplicity at 400 GeV is essentially higher than expected from the simple independent particle model prediction = [1+0.5( )-1)]. The shower particle multiplicities do not seem to follow a target mass dependence of the form =nsub(ch)>Asup(α) with α=0.14 or α=0.19 as has been suggested in the literature. The pseudo-rapidity distribution shows limiting target and projectile fragmentation. The shower-particle multiplicity in the 'central region' increases linearly with but faster than 0.5(γ) times the corresponding multiplicity in pp reactions. (Auth.)

  5. Nuclear interactions of 400 GeV protons in emulsion

    International Nuclear Information System (INIS)

    Otterlund, I.; Stenlund, E.; Andersson, B.

    1978-04-01

    We report on 400 GeV proton-emulsion nucleus reactions and compare the results to hadron-nucleus reactions at smaller energies. In particular we present results on the emission of fast target protons (essentially grey track particles) and on their correlation with the number of collisions inside the nucleus, ν, with the number of charged evaporated particles (essentially black particles) and with the number of pions produced (essentially shower particles). We observe that the main features of the 200-400 GeV data are very similar. However, we find that the mean shower-particle multiplicity at 400 GeV is essentially higher than expected from the simple independent particle model prediction = [1 + 0.5 ( - 1)]. The shower particle multiplicities do not seem to follow a target mass dependence of the form = A sup(α) with α = 0.19 as has been suggested in the literature. The pseudo-rapidity distribution shows limiting target and projectile fragmentation. The shower particle multiplicity in the ''central region'' increases linearily with but faster than 0.5 times the corresponding multiplicity in pp-reactions. (author)

  6. Nuclear interactions of 400 GeV protons in emulsion

    International Nuclear Information System (INIS)

    Otterlund, I.; Stenlund, E.; Andersson, B.

    1978-04-01

    We report on 400 GeV proton-emulsion nucleus reactions and compare the results to hadron-nucleus reactions at smaller energies. In particular we present results on the emission of fast target protons (essentially grey track particles) and on their correlation with the number of collisions inside the nucleus, ν, with the number of charged evaporated particles (essentially black track particles) and with the number of pions produced (essentially shower particles). We observe that the main features of the 200-400 GeV data are very similar. However, we find that the mean shower-particle multiplicity at 400 GeV is essentially higher than expected from the simple independent particle model prediction = [1 + 0.5 ( - 1)]. The shower particle multiplicities do not seem to follow a target mass dependence of the form = Asup(α) with α = 0.14 or α = 0.19 as has been suggested in the literature. The pseudo-rapidity distribution shows limiting target and projectile fragmentation. The shower particle multiplicity in the ''central region'' increases linearily with but faster than 0.5 times the corresponding multiplicity in pp-reactions. (author)

  7. Complex methyl groups dynamics in [(CH3)4P]3Sb2Br9 (PBA) from low to high temperatures by proton spin-lattice relaxation and narrowing of proton NMR spectrum.

    Science.gov (United States)

    Latanowicz, L; Medycki, W; Jakubas, R

    2009-11-01

    Molecular dynamics of a polycrystalline sample of [(CH(3))(4)P](3)Sb(2)Br(9) (PBA) has been studied on the basis of the T(1) (24.7 MHz) relaxation time measurement, the proton second moment of NMR and the earlier published T(1) (90 MHz) relaxation times. The study was performed in a wide range of temperatures (30-337 K). The tunnel splitting omega(T) of the methyl groups was estimated as of low frequency (from kHz to few MHz). The proton spin pairs of the methyl group are known to perform a complex internal motion being a resultant of four components. Three of them involve mass transportation over and through the potential barrier and are characterized by the correlation times tau(3) and tau(T)of the jumps over the barrier and tunnel jumps in the threefold potential of the methyl group and tau(iso) the correlation time of isotropic rotation of the whole TMP cation. For tau(3) and tau(iso) the Arrhenius temperature dependence was assumed, while for tau(T)--the Schrödinger one. The fourth motion causes fluctuations of the tunnel splitting frequency, omega(T), and it is related to the lifetime of the methyl spin at the energy level. The correlation function for this fourth motion (tau(omega) correlation time) has been proposed by Müller-Warmuth et al. In this paper a formula for the correlation function and spectral density of the complex motion made of the above-mentioned four components was derived and used in interpretation of the T(1) relaxation time. The second moment of proton NMR line at temperatures below 50K is four times lower than its value for the rigid structure. The three components of the internal motion characterized by tau(T), tau(H), and tau(iso) were proved to reduce the second moment of the NMR line. The tunnel jumps of the methyl group reduce M(2) at almost 0K, the classical jumps over the barrier reduce M(2) in the vicinity of 50K, while the isotropic motion near 150K. Results of the study on the dynamics of CH(3) groups of TMP cation based on

  8. Nontargeted nuclear magnetic resonance (NMR) analysis to detect hazardous substances including methanol in unrecorded alcohol from Novosibirsk, Russia

    OpenAIRE

    Hausler, Thomas; Okaru,  Alex O.; Neufeld, Maria; Rehm, Jürgen; Kuballa, Thomas; Luy, Burkhard; Lachenmeier, Dirk W.

    2016-01-01

    Nuclear magnetic resonance (NMR) spectroscopy was applied to the analysis of alcoholic products in the context of health and safety control. A total of 86 samples of unrecorded alcohol were collected in Novosibirsk and nearby cities in Russia. Sampling was based on interviews with alcohol dependent patients, and unrecorded alcohol thus defined included illegally or informally produced alcoholic products (e.g., counterfeit or home-made alcoholic beverages) or surrogate alcohol in the form of c...

  9. Direct Comparison of 19F qNMR and 1H qNMR by Characterizing Atorvastatin Calcium Content

    Directory of Open Access Journals (Sweden)

    Yang Liu

    2016-01-01

    Full Text Available Quantitative nuclear magnetic resonance (qNMR is a powerful tool in measuring drug content because of its high speed, sensitivity, and precision. Most of the reports were based on proton qNMR (1H qNMR and only a few fluorine qNMR (19F qNMR were reported. No research has been conducted to directly compare the advantage and disadvantage between these two methods. In the present study, both 19F and 1H qNMR were performed to characterize the content of atorvastatin calcium with the same internal standard. Linearity, precision, and results from two methods were compared. Results showed that 19F qNMR has similar precision and sensitivity to 1H qNMR. Both methods generate similar results compared to mass balance method. Major advantage from 19F qNMR is that the analyte signal is with less or no interference from impurities. 19F qNMR is an excellent approach to quantify fluorine-containing analytes.

  10. Classification of brain tumors by means of proton nuclear magnetic resonance (NMR) spectroscopy

    International Nuclear Information System (INIS)

    Sottile, V.S.; Zanchi, D.E.

    2017-01-01

    In the present work, at the request of health professionals, a computer application named “ViDa” was developed. The aim of this study is to differentiate brain lesions according to whether or not they are tumors, and their subsequent classification into different tumor types using magnetic resonance spectroscopy (SVS) with an echo time of 30 milliseconds. For this development, different areas of knowledge were integrated, among which are Artificial intelligence, physics, programming, physiopathology, images in medicine, among others. Biomedical imaging can be divided into two stages: the pre-processing, performed by the resonator, and post-processing software, performed by ViDa, for the interpretation of the data. This application is included within the Medical Informatics area, as it provides assistance for clinical decision making. The role of the biomedical engineer is fulfilled by developing a health technology in response to a manifested real-life problem. The tool developed shows promising results achieving a 100% Sensitivity, 73% Specificity, 77% Positive Predictive Value and 100% Negative Predictive Value reported in 21 cases tested. The correct classifications of the tumor’s origin reach 70%, the classification of non-astrocytic lesions achieves 67% of correct classifications in that the gradation of astrocytomas achieves a 57% of gradations that agree with biopsies and 43% of slight errors. It was possible to develop an application of assistance to the diagnosis, which together with others medical tests, will make it possible to sharpen the diagnoses of brain tumors. (authors) [es

  11. Distribution of nuclear charge in the proton-induced fission of Th-232

    Energy Technology Data Exchange (ETDEWEB)

    Pate, B D [Brookhaven National Laboratory, Upton, New York (United States); Foster, J S; Yaffe, L [McGill Univ., Montreal, Quebec (Canada)

    1958-09-15

    A great deal of work has been done on the distribution of nuclear mass in the fission process. About the nuclear charge distribution less is known. Data exist on the distribution from the fission of U-235 with thermal neutrons and with 14 Mev neutrons. Data also exist for the fission of uranium by 170 Mev protons, of bismuth by 190 Mev deuterons, and of uranium, thorium and bismuth by 480 Mev protons, and there is fragmentary information from other systems. The present work was undertaken to investigate the changes that occur in the charge distribution from proton-induced fission of Th-232 as the bombarding energy is raised from 8 to 90 Mev, the maximum proton energy of the McGill synchrocyclotron. This energy range is of interest in view of the substantial changes observed in the mass distribution. Also in this interval a change presumably begins in the nature of the initial step in nuclear reactions, from simple compound-nucleus formation, to a mechanism of direct interaction with individual nucleons. Thus at the lower energies studied, excitation of the nuclei at the end of the first step of the reaction will be essentially monochromatic whereas at the higher end of the bombarding-energy range, a broad spectrum of excitation energies will be produced, with corresponding complexity of the reaction products observed. (author)

  12. Liquid-Liquid Phase Separation in Model Nuclear Waste Glasses: A Solid-State Double-Resonance NMR Study

    Energy Technology Data Exchange (ETDEWEB)

    Martineau, Ch.; Michaelis, V.K.; Kroeker, S. [Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2 (Canada); Schuller, S. [CEA Valrho Marcoule, LDMC, SECM, DTCD, DEN, F-30207 Bagnols Sur Ceze (France)

    2010-07-01

    Double-resonance nuclear magnetic resonance (NMR) techniques are used in addition to single-resonance NMR experiments to probe the degree of mixing between network-forming cations Si and B, along with the modifier cations Cs{sup +} and Na{sup +} in two molybdenum-bearing model nuclear waste glasses. The double-resonance experiments involving {sup 29}Si in natural abundance are made possible by the implementation of a CPMG pulse-train during the acquisition period of the usual REDOR experiments. For the glass with lower Mo content, the NMR results show a high degree of Si-B mixing, as well as an homogeneous distribution of the cations within the borosilicate network, characteristic of a non-phase-separated glass. For the higher-Mo glass, a decrease of B-Si(Q{sup 4}) mixing is observed, indicating phase separation. {sup 23}Na and {sup 133}Cs NMR results show that although the Cs{sup +} cations, which do not seem to be influenced by the molybdenum content, are spread within the borate network, there is a clustering of the Na{sup +} cations, very likely around the molybdate units. The segregation of a Mo-rich region with Na{sup +} cations appears to shift the bulk borosilicate glass composition toward the metastable liquid liquid immiscibility region and induce additional phase separation. Although no crystallization is observed in the present case, this liquid liquid phase separation is likely to be the first stage of crystallization that can occur at higher Mo loadings or be driven by heat treatment. From this study emerges a consistent picture of the nature and extent of such phase separation phenomena in Mo-bearing glasses, and demonstrates the potential of double-resonance NMR methods for the investigation of phase separation in amorphous materials. (authors)

  13. Can active proton interrogation find shielded nuclear threats at human-safe radiation levels?

    Energy Technology Data Exchange (ETDEWEB)

    Liew, Seth Van, E-mail: vanliew@gmail.com

    2017-05-21

    A new method of low-dose proton radiography is presented. The system is composed of an 800 MeV proton source, bending magnets, and compact detectors, and is designed for drive-through cargo scanning. The system has been simulated using GEANT4. Material identification algorithms and pixel sorting methods are presented that allow the system to perform imaging at doses low enough to scan passenger vehicles and people. Results are presented on imaging efficacy of various materials and cluttered cargoes. The identification of shielded nuclear materials at human-safe doses has been demonstrated.

  14. Inelastic scattering of polarized protons and nuclear deformation in 16O, 18O

    International Nuclear Information System (INIS)

    de Swiniarski, R.; Pham, D.L.

    1984-01-01

    Many data concerning inelastic scattering of polarized protons at intermediate energy are now available. We have analyzed some of these data coming from LAMPF at 800 MeV for 16 O (6) and 18 O (7) in order to further study nuclear deformations for these light nuclei. Analyzing powers (A(theta)) and cross-sections ((σ/theta)) for elastic and inelastic scattering of 800 MeV polarized protons from 16 O and 18 O have been analyzed in the coupled-channels (CC) collective model using the code ECIS from Raynal

  15. NMR and rotational angles in solution conformation of polypeptides

    Science.gov (United States)

    Bystrov, V. F.

    1985-01-01

    Professor San-Ichiro Mizushima and Professor Yonezo Morino's classical contributions provided unique means and firm basis for understanding of conformational states and internal rotation in polypeptide molecules. Now the NMR spectroscopy is the best choice to study molecular conformation, mechanism of action and structure-functional relationships of peptide and proteins in solution under conditions approaching those of their physiological environments. Crucial details of spatial structure and interactions of these molecules in solution are revealed by using proton-proton and carbon-proton vicinal coupling constants, proton nuclear Overhauser effect and spectral perturbation techniques. The results of NMR conformational analysis are presented for valinomycin "bracelet", gramicidin A double helices, honey-bee neurotoxin apamin, scorpion insectotoxins and snake neurotoxins of long and short types.

  16. Characterization of natural bentonite by NMR; Caracterizacao de bentonitas naturais por ressonancia magnetica nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Leite, Sidnei Q.M.; Dieguez, Lidia C [Universidade Federal, Rio de Janeiro, RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia; Menezes, Sonia M.C. [PETROBRAS, Rio de Janeiro, RJ (Brazil). Centro de Pesquisas; San Gil, Rosane A.S. [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

    1994-12-31

    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 5 refs., 3 figs., 5 tabs.

  17. Quantitative dynamic nuclear polarization‐NMR on blood plasma for assays of drug metabolism

    DEFF Research Database (Denmark)

    Lerche, Mathilde Hauge; Meier, Sebastian; Jensen, Pernille Rose

    2011-01-01

    ‐scan 13C DNP‐NMR. An internal standard is used for the accurate quantification of drug and metabolite. Comparison of quantitative DNP‐NMR data with an established analytical method (liquid chromatography‐mass spectrometry) yields a Pearson correlation coefficient r of 0.99. Notably, all DNP...

  18. Temperature dependence of (+)-catechin pyran ring proton coupling constants as measured by NMR and modeled using GMMX search methodology

    Science.gov (United States)

    Fred L. Tobiason; Stephen S. Kelley; M. Mark Midland; Richard W. Hemingway

    1997-01-01

    The pyran ring proton coupling constants for (+)-catechin have been experimentally determined in deuterated methanol over a temperature range of 213 K to 313 K. The experimental coupling constants were simulated to 0.04 Hz on the average at a 90 percent confidence limit using a LAOCOON method. The temperature dependence of the coupling constants was reproduced from the...

  19. NMR imaging of the cardiovascular system

    International Nuclear Information System (INIS)

    Canby, R.C.; Evanochko, W.T.; Pohost, G.M.

    1986-01-01

    Proton nuclear magnetic resonance (NMR) imaging permits high-resolution tomographic and three-dimensional images of the human body to be obtained without exposure to ionizing radiation. Such imaging not only yields anatomic resolution comparable to X-ray examinations but also provides a potential means to discriminate between healthy tissue and diseased tissue. This potential is based on certain NMR properties known as relaxation times, which determine, in part, the signal intensity in an image. These properties are related to such factors as the sizes and concentrations of proteins and mobile lipids and the compartmentalization of the protons of water. Although NMR imaging (also called magnetic resonance imaging, MRI) is becoming widely available for clinical use, application to the cardiovascular system, though promising, remains primarily a research tool. Gated proton NMR imaging can generate cardiac images with excellent morphologic detail and contrast; however, its ultimate importance as a cardiovascular diagnostic modality will depend on the development of several unique applications. These applications are discussed in this paper

  20. High-Throughput Screening by Nuclear Magnetic Resonance (HTS by NMR) for the Identification of PPIs Antagonists.

    Science.gov (United States)

    Wu, Bainan; Barile, Elisa; De, Surya K; Wei, Jun; Purves, Angela; Pellecchia, Maurizio

    2015-01-01

    In recent years the ever so complex field of drug discovery has embraced novel design strategies based on biophysical fragment screening (fragment-based drug design; FBDD) using nuclear magnetic resonance spectroscopy (NMR) and/or structure-guided approaches, most often using X-ray crystallography and computer modeling. Experience from recent years unveiled that these methods are more effective and less prone to artifacts compared to biochemical high-throughput screening (HTS) of large collection of compounds in designing protein inhibitors. Hence these strategies are increasingly becoming the most utilized in the modern pharmaceutical industry. Nonetheless, there is still an impending need to develop innovative and effective strategies to tackle other more challenging targets such as those involving protein-protein interactions (PPIs). While HTS strategies notoriously fail to identify viable hits against such targets, few successful examples of PPIs antagonists derived by FBDD strategies exist. Recently, we reported on a new strategy that combines some of the basic principles of fragment-based screening with combinatorial chemistry and NMR-based screening. The approach, termed HTS by NMR, combines the advantages of combinatorial chemistry and NMR-based screening to rapidly and unambiguously identify bona fide inhibitors of PPIs. This review will reiterate the critical aspects of the approach with examples of possible applications.

  1. Nuclear charge radii of proton-rich strontium isotopes

    International Nuclear Information System (INIS)

    Eastham, D.A.; Walker, P.M.; Smith, J.R.H.; Warner, D.D.; Griffith, J.A.R.; Evans, D.E.; Wells, S.A.; Fawcett, M.J.; Grant, I.S.

    1987-01-01

    A new technique of atom-photon coincidence laser spectroscopy has been developed and used to study the isotope shifts of /sup 78-84/Sr. The results show that neither the droplet model nor existing interacting boson model calculations can adequately describe the rapid onset of nuclear deformation below N = 50. The odd-even staggering of the charge radius is found to be opposite to that normally encountered, indicating the possible existence of permanent octupole distortions

  2. Nuclear structure of 41Ca from inelastic proton scattering

    International Nuclear Information System (INIS)

    Vold, P.B.; Cline, D.; Voigt, M.J.A. de

    1977-01-01

    Angular distributions have been measured for inelastic and elastic scattering of 19 MeV protons on 40 41 Ca. A total of 89 levels were identified below 6.4 MeV in 41 Ca with an energy resolution of 12 keV. Inelastic transition strengths have been extracted using DWBA theory with a vibrational model form factor. These transition strengths correlate well with inelastic α-scattering and electromagnetic values. The quadrupole strengths are interpreted in terms of the coexistence model and imply that the excited-core admixture in the ground states of both 40 Ca and 41 Ca are approximately 5%. The octupole strengths in 41 Ca exhibits features characteristic of the weak coupling of an fsub(7/2) neutron to the lowest 3 - state in 40 Ca. The l = 5 strength exhibits a similar weak-coupling behavior. In both cases the microscopic structure appreciably reduces the transition strength for the highest spin member of the weak-coupling multiplets. (Auth.)

  3. The response of CR-39 nuclear track detector to 1-9 MeV protons

    International Nuclear Information System (INIS)

    Sinenian, N.; Rosenberg, M. J.; Manuel, M.; McDuffee, S. C.; Casey, D. T.; Zylstra, A. B.; Rinderknecht, H. G.; Gatu Johnson, M.; Seguin, F. H.; Frenje, J. A.; Li, C. K.; Petrasso, R. D.

    2011-01-01

    The response of CR-39 nuclear track detector (TasTrak) to protons in the energy range of 0.92-9.28 MeV has been studied. Previous studies of the CR-39 response to protons have been extended by examining the piece-to-piece variability in addition to the effects of etch time and etchant temperature; it is shown that the shape of the CR-39 response curve to protons can vary from piece-to-piece. Effects due to the age of CR-39 have also been studied using 5.5 MeV alpha particles over a 5-year period. Track diameters were found to degrade with the age of the CR-39 itself rather than the age of the tracks, consistent with previous studies utilizing different CR-39 over shorter time periods.

  4. A new calculation formula of the nuclear cross-section of therapeutic protons

    Directory of Open Access Journals (Sweden)

    Waldemar Ulmer

    2014-03-01

    Full Text Available Purpose: We have previously developed for nuclear cross-sections of therapeutic protons a calculation model, which is founded on the collective model as well as a quantum mechanical many particle problem to derive the S matrix and transition probabilities. In this communication, we show that the resonances can be derived by shifted Gaussian functions, whereas the unspecific nuclear interaction compounds can be represented by an error function, which also provides the asymptotic behavior. Method: The energy shifts can be interpreted in terms of necessary domains of energy to excite typical nuclear processes. Thus the necessary formulas referring to previous calculations of nuclear cross-sections will be represented. The mass number AN determines the strong interaction range, i.e. RStrong = 1.2·10-13·AN1/3cm. The threshold energy ETh of the energy barrier is determined by the condition Estrong = ECoulomb. Results and Conclusion: A linear combination of Gaussians, which contain additional energy shifts, and an error function incorporate a possible representation of Fermi-Dirac statistics, which is applied here to nuclear excitations and reaction with release of secondary particles. The new calculation formula provides a better understanding of different types of resonances occurring in nuclear interactions with protons. The present study is mainly a continuation of published papers.1-3--------------------------------Cite this article as: Ulmer W. A new calculation formula of the nuclear cross-section of therapeutic protons. Int J Cancer Ther Oncol 2014; 2(2:020211. DOI: 10.14319/ijcto.0202.11

  5. Metabonomics by proton nuclear magnetic resonance in human pleural effusions: A route to discriminate between benign and malignant pleural effusions and to target small molecules as potential cancer biomarkers.

    Science.gov (United States)

    Zennaro, Lucio; Vanzani, Paola; Nicolè, Lorenzo; Cappellesso, Rocco; Fassina, Ambrogio

    2017-05-01

    Cytopathology is a noninvasive and cost-effective method for detecting cancer cells in pleural effusions (PEs), although in many cases, the diagnostic performance is hindered by the paucity of significant cells or the lack of clear morphological criteria. This study presents the results of an omics approach to improving the diagnostic performance of PE cytology. Metabolic profiling with proton nuclear magnetic resonance ( 1 H-NMR) was performed for 92 PEs (44 malignant cases of 8 different cancers and 48 benign cases of 7 nonneoplastic conditions). Light's criteria were used to further classify PEs as transudates or exudates, and 1 H-NMR spectroscopy was used to differentiate malignant pleural effusions (mPEs) from benign pleural effusions (bPEs). 1 H-NMR metabolic analysis showed clearly different spectra for mPEs and bPEs in the regions of the signals due to lipids, branched amino acids, and lactate, which were increased in mPEs. Transudates and exudates in bPEs were differentiated as well on the basis of the 1 H-NMR signals from lipids and lipoproteins, which were increased in exudates. Subject to validation in further larger studies, 1 H-NMR metabonomics could be an effective and reliable ancillary tool for PE investigations and diagnoses. Cancer Cytopathol 2017;125:341-348. © 2017 American Cancer Society. © 2017 American Cancer Society.

  6. Absolute measurements methods for proton beam dosimetry

    International Nuclear Information System (INIS)

    Laitano, R.F.

    1998-01-01

    A widespread interest in improving proton beam characteristics and related dosimetry became apparent in the recent years, even if the advantages of protons in radiotherapy were pointed out since 1946. The early treatments by proton beams were made for a long time on a small number of patients in very few accelerators sharing their use with nuclear-physics experiments. The first proton accelerator totally dedicated to radiotherapy was established just in 1990 at the Loma Linda Medical Center in the USA. A further reason of the slowly growing use of protons for therapy in the early years, was the lack of adequate means for accurate localization of the treatment volume. The potentialities of protons in imparting a largest part of their energy to very small volumes became exploitable only after the established clinical use of accurate imaging techniques such as based on CT, NMR, PET, etc

  7. The residual proton-neutron interaction and nuclear collectivity

    International Nuclear Information System (INIS)

    Casten, R.F.

    1990-01-01

    The essential role of the valence, residual p-n interaction in the development of collectivity, though long known in general terms, has recently become increasingly apparent. A brief review of the p-n interaction is given, including some very basic nuclear data that illustrate its effects and the phenomenological N p N n scheme and the P-factor. This is followed by a discussion of recent experimental extractions of p-n matrix elements throughout the periodic table and theoretical efforts to understand them, in terms of both Shell and Nilsson models. 20 refs., 13 figs

  8. Solid-State NMR on bacterial cells: selective cell wall signal enhancement and resolution improvement using dynamic nuclear polarization

    International Nuclear Information System (INIS)

    Takahashi, Hiroki; Bardet, Michel; De Paepe, Gael; Hediger, Sabine; Ayala, Isabel; Simorre, Jean-Pierre

    2013-01-01

    Dynamic nuclear polarization (DNP) enhanced solid-state nuclear magnetic resonance (NMR) has recently emerged as a powerful technique for the study of material surfaces. In this study, we demonstrate its potential to investigate cell surface in intact cells. Using Bacillus subtilis bacterial cells as an example, it is shown that the polarizing agent 1-(TEMPO-4-oxy)-3-(TEMPO-4-amino)propan-2-ol (TOTAPOL) has a strong binding affinity to cell wall polymers (peptidoglycan). This particular interaction is thoroughly investigated with a systematic study on extracted cell wall materials, disrupted cells, and entire cells, which proved that TOTAPOL is mainly accumulating in the cell wall. This property is used on one hand to selectively enhance or suppress cell wall signals by controlling radical concentrations and on the other hand to improve spectral resolution by means of a difference spectrum. Comparing DNP-enhanced and conventional solid-state NMR, an absolute sensitivity ratio of 24 was obtained on the entire cell sample. This important increase in sensitivity together with the possibility of enhancing specifically cell wall signals and improving resolution really opens new avenues for the use of DNP-enhanced solid-state NMR as an on-cell investigation tool. (authors)

  9. Solid-state NMR on bacterial cells: selective cell wall signal enhancement and resolution improvement using dynamic nuclear polarization.

    Science.gov (United States)

    Takahashi, Hiroki; Ayala, Isabel; Bardet, Michel; De Paëpe, Gaël; Simorre, Jean-Pierre; Hediger, Sabine

    2013-04-03

    Dynamic nuclear polarization (DNP) enhanced solid-state nuclear magnetic resonance (NMR) has recently emerged as a powerful technique for the study of material surfaces. In this study, we demonstrate its potential to investigate cell surface in intact cells. Using Bacillus subtilis bacterial cells as an example, it is shown that the polarizing agent 1-(TEMPO-4-oxy)-3-(TEMPO-4-amino)propan-2-ol (TOTAPOL) has a strong binding affinity to cell wall polymers (peptidoglycan). This particular interaction is thoroughly investigated with a systematic study on extracted cell wall materials, disrupted cells, and entire cells, which proved that TOTAPOL is mainly accumulating in the cell wall. This property is used on one hand to selectively enhance or suppress cell wall signals by controlling radical concentrations and on the other hand to improve spectral resolution by means of a difference spectrum. Comparing DNP-enhanced and conventional solid-state NMR, an absolute sensitivity ratio of 24 was obtained on the entire cell sample. This important increase in sensitivity together with the possibility of enhancing specifically cell wall signals and improving resolution really opens new avenues for the use of DNP-enhanced solid-state NMR as an on-cell investigation tool.

  10. Ring-Substituted Benzohydroxamic Acids: 1H, 13C and 15N NMR Spectra and NHOH Proton Exchange

    Czech Academy of Sciences Publication Activity Database

    Schraml, Jan; Tkadlecová, M.; Pataridis, S.; Soukupová, Ludmila; Blechta, Vratislav; Roithová, Jana; Exner, Otto

    2005-01-01

    Roč. 43, č. 7 (2005), s. 535-542 ISSN 0749-1581 R&D Projects: GA ČR(CZ) GA203/03/1566; GA AV ČR(CZ) IAA4072605; GA AV ČR(CZ) IAA4072005; GA MŠk(CZ) LB98233 Institutional research plan: CEZ:AV0Z40720504 Keywords : proton exchange * substituent effects * chemical shifts Subject RIV: CC - Organic Chemistry Impact factor: 1.553, year: 2005

  11. Neutron scattering from polarised proton domains

    CERN Document Server

    Van den Brandt, B; Kohbrecher, J; Konter, J A; Mango, S; Glattli, H; Leymarie, E; Grillo, I; May, R P; Jouve, H; Stuhrmann, H B; Stuhrmann, H B; Zimmer, O

    2002-01-01

    Time-dependent small-angle polarised neutron scattering from domains of polarised protons has been observed at the onset of dynamic nuclear polarisation in a frozen solution of 98% deuterated glycerol-water at 1 K containing a small concentration of paramagnetic centres (EHBA-Cr sup V). Simultaneous NMR measurements show that the observed scattering arises from protons around the Cr sup V -ions which are polarised to approx 10% in a few seconds, much faster than the protons in the bulk. (authors)

  12. Proton induced target fragmentation studies on solid state nuclear track detectors using Carbon radiators

    Science.gov (United States)

    Szabó, J.; Pálfalvi, J. K.; Strádi, A.; Bilski, P.; Swakoń, J.; Stolarczyk, L.

    2018-04-01

    One of the limiting factors of an astronaut's career is the dose received from space radiation. High energy protons, being the main components of the complex radiation field present on a spacecraft, give a significant contribution to the dose. To investigate the behavior of solid state nuclear track detectors (SSNTDs) if they are irradiated by such particles, SSNTD stacks containing carbon blocks were exposed to high energy proton beams (70, 100, 150 and 230 MeV) at the Proteus cyclotron, IFJ PAN -Krakow. The incident protons cannot be detected directly; however, tracks of secondary particles, recoils and fragments of the constituent atoms of the detector material and of the carbon radiator are formed. It was found that as the proton energy increases, the number of tracks induced in the PADC material by secondary particles decreases. From the measured geometrical parameters of the tracks the linear energy transfer (LET) spectrum and the dosimetric quantities were determined, applying appropriate calibration. In the LET spectra the LET range of the most important secondary particles could be identified and their abundance showed differences in the spectra if the detectors were short or long etched. The LET spectra obtained on the SSNTDs irradiated by protons were compared to LET spectra of detectors flown on the International Space Station (ISS): they were quite similar, resulting in a quality factor difference of only 5%. Thermoluminescent detectors (TLDs) were applied in each case to measure the dose from primary protons and other lower LET particles present in space. Comparing and analyzing the results of the TLD and SSNTD measurements, it was obtained that proton induced target fragments contributed to the total absorbed dose in 3.2% and to the dose equivalent in 14.2% in this particular space experiment.

  13. The nuclear spin response to intermediate energy protons and deuterons at low momentum transfer

    International Nuclear Information System (INIS)

    Baker, F.T.; Djalali, C.; Glashausser, C.; Lenske, H.; Love, W.G.; Tomasi-Gustafsson, E.; Wambach, J.

    1997-01-01

    Measurements of polarization transfer in the inelastic scattering of intermediate energy protons and deuterons have yielded a wealth of data on the spin response of nuclei. This work complements the well-known studies of Gamow-Teller strength in charge-exchange reactions. The emphasis here is on a consistent determination of the S=1, T=0 response, practical only with deuterons, and on the proper separation of S=0 and S=1 strength in proton spectra for appropriate comparison with sum rules. We concentrate on two nuclei, 40 Ca and 12 C, at momentum transfers below about 1 fm -1 and on excitations up to about 50 MeV. The continuum second random phase approximation provides the primary theoretical tool for calculating and interpreting the response in terms of properties of the nucleon-nucleon force inside the nuclear medium. The reaction mechanism is described by the DWIA, applied here to continuum proton scattering almost as rigorously as it is usually applied to low energy excitations. A new DWIA formalism for the description of spin observables in deuteron scattering is used. Comparison of the proton and deuteron data with each other and with RPA/DWIA calculations yields interesting insights into the current state of understanding of collectivity and the nuclear spin response. (orig.)

  14. 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.

  15. NMR characteristics of low-grade glioma. Comparison with CT

    Energy Technology Data Exchange (ETDEWEB)

    Asato, Reinin; Tokuriki, Yasuhiko; Nakano, Yoshihisa; Itoh, Harumi; Torizuka, Kanji; Ueda, Tohru; Yamashita, Junkoh; Handa, Hajime

    1985-08-01

    Sixteen low-grade gliomas were evaluated both with nuclear magnetic resonance (NMR) imaging and with computed tomography (CT). In 13 cases (81%), the NMR images were much better in tissue contrast than the contrast-enhanced CT images. The tumors were shown as well-circumscribed oval lesions in the NMR, though they appeared as ill-defined, irregular, low-attenuation areas in the CT. The extent of the lesion, which was supposed to represent the active tumor tissue, was greater in the NMR than in the CT, because NMR tissue parameters (T/sub 1/, T/sub 2/) are more sensitive to pathological changes in brain tissue than is the X-ray attenuation coefficient. Though, in an optic glioma and a brain-stem astrocytoma, the CT with contrast enhancement displayed the contour of the mass as well as did NMR, it was inferior to the NMR in showing the cephalocaudal extension of the tumors. Calcification does not give a proton NMR signal under the present measuring conditions; thus the calcified cystic wall of a hypothalamic astrocytoma was displayed only in the CT images. In conclusion, the NMR imaging was apparently superior to contrast-enhanced CT in demonstrating the lesions due to low-grade glioma.

  16. Recent research on nuclear reaction using high-energy proton and neutron

    Energy Technology Data Exchange (ETDEWEB)

    Shibata, Tokushi [Tokyo Univ., Tanashi (Japan). Inst. for Nuclear Study

    1997-11-01

    The presently available high-energy neutron beam facilities are introduced. Then some interesting research on nuclear reaction using high-energy protons are reported such as the intermediate mass fragments emission and neutron spectrum measurements on various targets. As the important research using high-energy neutron, the (p,n) reactions on Mn, Fe, and Ni, the elastic scattering of neutrons, and the shielding experiments are discussed. (author)

  17. The mean free path of protons in nuclei and the nuclear radius

    International Nuclear Information System (INIS)

    Dymarz, R.; Kohmura, T.

    1983-01-01

    We determine the mean free path of protons in nuclei in the energy range 40-1000 MeV. We find that it is necessary to use in the calculation of the mean free path the nuclear radius R which reproduces the reaction and total cross sections consistently and that this radius leads to a rather small mean free path which is comparable with the value obtained in the microscopic calculation in the whole energy region. (orig.)

  18. Analyzing-power measurements of Coulomb-nuclear interference with the polarized-proton and -antiproton beams at 185 GeV/c

    Energy Technology Data Exchange (ETDEWEB)

    Akchurin, N; Onel, Y [Iowa Univ., Iowa City, IA (USA). Dept. of Physics; Carey, D; Coleman, R; Cossairt, J D; Read, A L [Fermi National Accelerator Lab., Batavia, IL (USA); Corcoran, M D; Nessi-Tedaldi, F; Nessi, M; Nguyen, C; Phillips, G C; Roberts, J B; White, J L [Rice Univ., Houston, TX (USA). Bonner Nuclear Labs.; Derevschikov, A; Matulenko, Yu A; Meschanin, A P; Nurushev, S B; Solovyanov, V L; Vasiliev, A N [Institut Fiziki Vysokikh Ehnergij, Serpukhov (USSR); Gazzaly, M M [Minnesota Univ., Minneapolis (USA). Dept. of Physics; Grosnick, D P; Hill, D; Laghai, M; Lopiano, D; Ohashi, Y; Shima, T; Spinka, H; Stanek, R W; Underwood, D G; Yokosawa, A [Argonne National Lab., IL (USA); Imai, K; Makino, S; Masaike, A; Miyake, K; Nagamine, T; Takeutchi, F; Tamura, N; Yoshida, T [Kyoto Univ. (Japan); Kuroda, K; Michalowicz, A [Institut National de Physique Nucleaire et de Physique des Particules, 74 - Annecy-le-Vieux (France). Lab. de P; E-581/704 Collaboration

    1989-10-12

    The analyzing power A{sub N} of proton-proton, proton-hydrocarbon, and antiproton-hydrocarbon scattering in the Coulomb-nuclear interference region has been measured using the 185 GeV/c Fermilab polarized-proton and -antiproton beams. The results are found to be consistent with theoretical predictions within statistical uncertainties. (orig.).

  19. The JAERI-KEK joint project on high intensity proton accelerator and overview of nuclear transmutation experimental facilities

    International Nuclear Information System (INIS)

    Ikeda, Yujiro

    2001-01-01

    A status of the JAERI/KEK joint project on High Intensity Proton Accelerator is overviewed. It is highlighted that Experimental facilities for development of the accelerator driven system (ADS) for nuclear transmutation technology is proposed under the project. (author)

  20. Extension of PENELOPE to protons: Simulation of nuclear reactions and benchmark with Geant4

    International Nuclear Information System (INIS)

    Sterpin, E.; Sorriaux, J.; Vynckier, S.

    2013-01-01

    Purpose: Describing the implementation of nuclear reactions in the extension of the Monte Carlo code (MC) PENELOPE to protons (PENH) and benchmarking with Geant4.Methods: PENH is based on mixed-simulation mechanics for both elastic and inelastic electromagnetic collisions (EM). The adopted differential cross sections for EM elastic collisions are calculated using the eikonal approximation with the Dirac–Hartree–Fock–Slater atomic potential. Cross sections for EM inelastic collisions are computed within the relativistic Born approximation, using the Sternheimer–Liljequist model of the generalized oscillator strength. Nuclear elastic and inelastic collisions were simulated using explicitly the scattering analysis interactive dialin database for 1 H and ICRU 63 data for 12 C, 14 N, 16 O, 31 P, and 40 Ca. Secondary protons, alphas, and deuterons were all simulated as protons, with the energy adapted to ensure consistent range. Prompt gamma emission can also be simulated upon user request. Simulations were performed in a water phantom with nuclear interactions switched off or on and integral depth–dose distributions were compared. Binary-cascade and precompound models were used for Geant4. Initial energies of 100 and 250 MeV were considered. For cases with no nuclear interactions simulated, additional simulations in a water phantom with tight resolution (1 mm in all directions) were performed with FLUKA. Finally, integral depth–dose distributions for a 250 MeV energy were computed with Geant4 and PENH in a homogeneous phantom with, first, ICRU striated muscle and, second, ICRU compact bone.Results: For simulations with EM collisions only, integral depth–dose distributions were within 1%/1 mm for doses higher than 10% of the Bragg-peak dose. For central-axis depth–dose and lateral profiles in a phantom with tight resolution, there are significant deviations between Geant4 and PENH (up to 60%/1 cm for depth–dose distributions). The agreement is much

  1. Extension of PENELOPE to protons: simulation of nuclear reactions and benchmark with Geant4.

    Science.gov (United States)

    Sterpin, E; Sorriaux, J; Vynckier, S

    2013-11-01

    Describing the implementation of nuclear reactions in the extension of the Monte Carlo code (MC) PENELOPE to protons (PENH) and benchmarking with Geant4. PENH is based on mixed-simulation mechanics for both elastic and inelastic electromagnetic collisions (EM). The adopted differential cross sections for EM elastic collisions are calculated using the eikonal approximation with the Dirac-Hartree-Fock-Slater atomic potential. Cross sections for EM inelastic collisions are computed within the relativistic Born approximation, using the Sternheimer-Liljequist model of the generalized oscillator strength. Nuclear elastic and inelastic collisions were simulated using explicitly the scattering analysis interactive dialin database for (1)H and ICRU 63 data for (12)C, (14)N, (16)O, (31)P, and (40)Ca. Secondary protons, alphas, and deuterons were all simulated as protons, with the energy adapted to ensure consistent range. Prompt gamma emission can also be simulated upon user request. Simulations were performed in a water phantom with nuclear interactions switched off or on and integral depth-dose distributions were compared. Binary-cascade and precompound models were used for Geant4. Initial energies of 100 and 250 MeV were considered. For cases with no nuclear interactions simulated, additional simulations in a water phantom with tight resolution (1 mm in all directions) were performed with FLUKA. Finally, integral depth-dose distributions for a 250 MeV energy were computed with Geant4 and PENH in a homogeneous phantom with, first, ICRU striated muscle and, second, ICRU compact bone. For simulations with EM collisions only, integral depth-dose distributions were within 1%/1 mm for doses higher than 10% of the Bragg-peak dose. For central-axis depth-dose and lateral profiles in a phantom with tight resolution, there are significant deviations between Geant4 and PENH (up to 60%/1 cm for depth-dose distributions). The agreement is much better with FLUKA, with deviations within

  2. Investigation of the proton-neutron interaction by high-precision nuclear mass measurements

    CERN Multimedia

    Savreux, R P; Akkus, B

    2007-01-01

    We propose to measure the atomic masses of a series of short-lived nuclides, including $^{70}$Ni, $^{122-130}$Cd, $^{134}$Sn, $^{138,140}$Xe, $^{207-210}$Hg, and $^{223-225}$Rn, that contribute to the investigation of the proton-neutron interaction and its role in nuclear structure. The high-precision mass measurements are planned for the Penning trap mass spectrometer ISOLTRAP that reaches the required precision of 10 keV in the nuclear mass determination.

  3. Proton NMR study of the influence of heme vinyl groups on the formation of the isomeric forms of sulfmyoglobin

    International Nuclear Information System (INIS)

    Chatfield, M.J.; La Mar, G.N.; Balch, A.L.; Smith, K.M.; Parish, D.W.; LePage, T.J.

    1986-01-01

    The formation of sulfmyoglobin has been investigated for myoglobin reconstituted with hemins having vinyls replaced by hydrogens to determine the participation of the vinyl groups in the reaction processes. Green complexes are produced in all cases, proving that vinyls are not obligatory for the formation of sulfproteins. In the presence of the 4-vinyl group, the 1 H NMR spectra of the met-cyano derivatives indicate the formation of three green species; however, the most stable of these products is not formed in the absence of this group, confirming reaction of the 4-vinyl in this species. Two new red extractable sulfmyoglobin derivatives are formed in the absence of the 4-vinyl group. (Auth.)

  4. Progress in proton-detected solid-state NMR (SSNMR): Super-fast 2D SSNMR collection for nano-mole-scale proteins

    Science.gov (United States)

    Ishii, Yoshitaka; Wickramasinghe, Ayesha; Matsuda, Isamu; Endo, Yuki; Ishii, Yuji; Nishiyama, Yusuke; Nemoto, Takahiro; Kamihara, Takayuki

    2018-01-01

    Proton-detected solid-state NMR (SSNMR) spectroscopy has attracted much attention due to its excellent sensitivity and effectiveness in the analysis of trace amounts of amyloid proteins and other important biological systems. In this perspective article, we present the recent sensitivity limit of 1H-detected SSNMR using "ultra-fast" magic-angle spinning (MAS) at a spinning rate (νR) of 80-100 kHz. It was demonstrated that the high sensitivity of 1H-detected SSNMR at νR of 100 kHz and fast recycling using the paramagnetic-assisted condensed data collection (PACC) approach permitted "super-fast" collection of 1H-detected 2D protein SSNMR. A 1H-detected 2D 1H-15N correlation SSNMR spectrum for ∼27 nmol of a uniformly 13C- and 15N-labeled GB1 protein sample in microcrystalline form was acquired in only 9 s with 50% non-uniform sampling and short recycle delays of 100 ms. Additional data suggests that it is now feasible to detect as little as 1 nmol of the protein in 5.9 h by 1H-detected 2D 1H-15N SSNMR at a nominal signal-to-noise ratio of five. The demonstrated sensitivity is comparable to that of modern solution protein NMR. Moreover, this article summarizes the influence of ultra-fast MAS and 1H-detection on the spectral resolution and sensitivity of protein SSNMR. Recent progress in signal assignment and structural elucidation by 1H-detected protein SSNMR is outlined with both theoretical and experimental aspects.

  5. Evidence for an anisotropic contact shift. Proton NMR study of line shapes in uranocene and (C5H5)3UCl powders

    International Nuclear Information System (INIS)

    McGarvey, B.R.; Nagy, S.

    1987-01-01

    The proton NMR spectra of solid powders of uranocene and (C 5 H 5 ) 3 UCl were measured from 90 to 298 K. The line shapes of both systems became increasingly anisotropic as the temperature was lowered. The cyclooctatetraene rings in uranocene were found to be rotating at a frequency greater than 100 kHz down to 90 K. The (C 5 H 5 ) 3 UCl molecules were found to be reorienting rapidly above 220 K, but below 140 K the NMR spectra were characteristic of a rigid lattice with no rotation of the cyclopentadienyl rings. The spectra of both compounds could be simulated by assuming an axial paramagnetic shift tensor and an orientation-dependent line width. Comparison of the experimental shift tensor with that calculated for a point dipolar interaction revealed a large and very anisotropic paramagnetic shift for uranocene due to unpaired spin transferred into the ligand orbitals. The shift was large when the magnetic field was along the 8-fold symmetry axis of the molecule and nearly zero perpendicular to the axis. It appears conclusive that the contact shift in uranocene is not isotropic at all. A similar anisotropy in the contact shift associated with the cyclopentadienyl rings is evident also in the results for (C 5 H 5 )UCl. The average solid-state shift of uranocene agreed with the solution shift, within experimental error, but the solid state shift of (C 5 H 5 ) 3 UCl was 42 ppm greater than the solution shift at 298 K, indicating a difference in molecular geometry between the crystalline state and solution. 32 references, 8 figures, 3 tables

  6. Stereochemistry of C18 monounsaturated cork suberin acids determined by spectroscopic techniques including (1) H-NMR multiplet analysis of olefinic protons.

    Science.gov (United States)

    Santos, Sara; Graça, José

    2014-01-01

    Suberin is a biopolyester responsible for the protection of secondary plant tissues, and yet its molecular structure remains unknown. The C18:1 ω-hydroxyacid and the C18:1 α,ω-diacid are major monomers in the suberin structure, but the configuration of the double bond remains to be elucidated. To unequivocally define the configuration of the C18:1 suberin acids. Pure C18:1 ω-hydroxyacid and C18:1 α,ω-diacid, isolated from cork suberin, and two structurally very close C18:1 model compounds of known stereochemistry, methyl oleate and methyl elaidate, were analysed by NMR spectroscopy, Fourier transform infrared (FTIR) and Raman spectroscopy, and GC-MS. The GC-MS analysis showed that both acids were present in cork suberin as only one geometric isomer. The analysis of dimethyloxazoline (DMOX) and picolinyl derivatives proved the double bond position to be at C-9. The FTIR spectra were concordant with a cis-configuration for both suberin acids, but their unambiguous stereochemical assignment came from the NMR analysis: (i) the chemical shifts of the allylic (13) C carbons were shielded comparatively to the trans model compound, and (ii) the complex multiplets of the olefinic protons could be simulated only with (3) JHH and long-range (4) JHH coupling constants typical of a cis geometry. The two C18:1 suberin acids in cork are (Z)-18-hydroxyoctadec-9-enoic acid and (Z)-octadec-9-enedoic acid. Copyright © 2013 John Wiley & Sons, Ltd.

  7. Nuclear data relevant to single event upsets in semiconductor memories induced by cosmic-ray neutrons and protons

    International Nuclear Information System (INIS)

    Watanabe, Yukinobu

    2008-01-01

    The role of nuclear data is examined in the study of single event upset (SEU) phenomena in semiconductor memories caused by cosmic-ray neutrons and protons. Neutron and proton SEU cross sections are calculated with a simplified semi-empirical model using experimental heavy-ion SEU cross-sections and a dedicated database of neutron and proton induced reactions on 28 Si. Some impacts of the nuclear reaction data on SEU simulation are analyzed by investigating relative contribution of secondary ions and neutron elastic scattering to SEU and influence of simultaneous multiple ions emission on SEU. (author)

  8. Quantification of organic acids in beer by nuclear magnetic resonance (NMR)-based methods

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, J.E.A. [CICECO-Department of Chemistry, University of Aveiro, Campus de Santiago, 3810-193 Aveiro (Portugal); Erny, G.L. [CESAM - Department of Chemistry, University of Aveiro, Campus de Santiago, 3810-193 Aveiro (Portugal); Barros, A.S. [QOPNAA-Department of Chemistry, University of Aveiro, Campus de Santiago, 3810-193 Aveiro (Portugal); Esteves, V.I. [CESAM - Department of Chemistry, University of Aveiro, Campus de Santiago, 3810-193 Aveiro (Portugal); Brandao, T.; Ferreira, A.A. [UNICER, Bebidas de Portugal, Leca do Balio, 4466-955 S. Mamede de Infesta (Portugal); Cabrita, E. [Department of Chemistry, New University of Lisbon, 2825-114 Caparica (Portugal); Gil, A.M., E-mail: agil@ua.pt [CICECO-Department of Chemistry, University of Aveiro, Campus de Santiago, 3810-193 Aveiro (Portugal)

    2010-08-03

    The organic acids present in beer provide important information on the product's quality and history, determining organoleptic properties and being useful indicators of fermentation performance. NMR spectroscopy may be used for rapid quantification of organic acids in beer and different NMR-based methodologies are hereby compared for the six main acids found in beer (acetic, citric, lactic, malic, pyruvic and succinic). The use of partial least squares (PLS) regression enables faster quantification, compared to traditional integration methods, and the performance of PLS models built using different reference methods (capillary electrophoresis (CE), both with direct and indirect UV detection, and enzymatic essays) was investigated. The best multivariate models were obtained using CE/indirect detection and enzymatic essays as reference and their response was compared with NMR integration, either using an internal reference or an electrical reference signal (Electronic REference To access In vivo Concentrations, ERETIC). NMR integration results generally agree with those obtained by PLS, with some overestimation for malic and pyruvic acids, probably due to peak overlap and subsequent integral errors, and an apparent relative underestimation for citric acid. Overall, these results make the PLS-NMR method an interesting choice for organic acid quantification in beer.

  9. Quantification of organic acids in beer by nuclear magnetic resonance (NMR)-based methods

    International Nuclear Information System (INIS)

    Rodrigues, J.E.A.; Erny, G.L.; Barros, A.S.; Esteves, V.I.; Brandao, T.; Ferreira, A.A.; Cabrita, E.; Gil, A.M.

    2010-01-01

    The organic acids present in beer provide important information on the product's quality and history, determining organoleptic properties and being useful indicators of fermentation performance. NMR spectroscopy may be used for rapid quantification of organic acids in beer and different NMR-based methodologies are hereby compared for the six main acids found in beer (acetic, citric, lactic, malic, pyruvic and succinic). The use of partial least squares (PLS) regression enables faster quantification, compared to traditional integration methods, and the performance of PLS models built using different reference methods (capillary electrophoresis (CE), both with direct and indirect UV detection, and enzymatic essays) was investigated. The best multivariate models were obtained using CE/indirect detection and enzymatic essays as reference and their response was compared with NMR integration, either using an internal reference or an electrical reference signal (Electronic REference To access In vivo Concentrations, ERETIC). NMR integration results generally agree with those obtained by PLS, with some overestimation for malic and pyruvic acids, probably due to peak overlap and subsequent integral errors, and an apparent relative underestimation for citric acid. Overall, these results make the PLS-NMR method an interesting choice for organic acid quantification in beer.

  10. 1H Nuclear Magnetic Resonance (NMR) metabonomic study of breast cancer in Indian population

    International Nuclear Information System (INIS)

    Sonkar, Kanchan; Sinha, Neeraj; Arshad, Farah

    2012-01-01

    Breast cancer is the most common cancer diagnosed in women worldwide with over 1.3 million new cases per year. Recently it has been observed that breast cancer is increasing very rapidly in low income countries including India. Lipids not only play very important and vital role of prime structural component in human body they are also important functional components in cellular metabolism. Transformation from benign to malignant tissue involves several biochemical processes and understanding these processes provides very useful insight related to cancer prognosis. Thus study of lipids becomes very important and NMR spectroscopy is one of the techniques which can be utilized to identifying all lipid components simultaneously. The tissue specimens (35, benign 20 and malignant 15; patient age group 47 yrs) were collected after breast surgeries and were snap frozen in liquid nitrogen. Part of all tissues was sent for routine histopathology. Lipid extraction was performed by Folch method (Folch, 1957) using cholesterol and methanol (2:1 ratio). The NMR spectra of the extracted lipids were recorded immediately after the sample preparation. All NMR experiments were performed on a Bruker Avance 800 MHz spectrometer. 1 H NMR analysis of lipid extract of breast tissue in Indian population shows there is significant elevation of phosphotidycholine, plasmalogen and esterified cholesterol with decrease in triacylglycerol in cancer breast compared to benign tissue implying that their metabolism is definitely altered during carcinogenesis. This study analyzes the role of NMR as an additional diagnostic tool on the basis of examination of lipid extract. (author)

  11. 27Al Magic Angle Spinning–Nuclear Magnetic Resonance (MAS-NMR) Analyses Applied to Historical Mortars

    Czech Academy of Sciences Publication Activity Database

    Hanzlíček, Tomáš; Perná, Ivana; Brus, Jiří

    2013-01-01

    Roč. 7, č. 2 (2013), s. 153-164 ISSN 1558-3058 R&D Projects: GA AV ČR IAA300460702 Institutional research plan: CEZ:AV0Z30460519; CEZ:AV0Z40500505 Keywords : mortars * magic angle spinning –nuclear magnetic resonance (MAS-NMR) in solid state * alumina-silicates Subject RIV: DM - Solid Waste and Recycling Impact factor: 0.714, year: 2013 http://www.tandfonline.com/doi/abs/10.1080/15583058.2011.624253

  12. Evaluation of thermoplastic starch/MMT nanocomposites by nuclear magnetic resonance (NMR)

    International Nuclear Information System (INIS)

    Schlemmer, D.; Rodrigues, Tiago C.A.F.; Resck, I.S.; Sales, M.J.A.

    2010-01-01

    Starch has been studied for replace petrochemical plastics for short shelf life. However, the starch films have limitations: sensitivity to moisture and poor mechanical strength. This can be improved by incorporating loads such as montmorillonite, forming nanocomposites. Nanocomposites were prepared with 1, 3, 5 and 10% of montmorillonite, using vegetable oils of Brazilian Cerrado as plasticizers. The NMR spectra of oils are similar, but the intensities of the signals varying with the proportion of fatty acids. The molar mass of the oils was also calculated by NMR. The spectrum of CP/MAS 13 C NMR for starch presented a duplet in 97 and 98 ppm, on the amorphous domains of C-1, indicating a crystal type A. The spectra of the nanocomposites are similar to those of starch and oils. No new peaks appear, suggesting that there are no strong chemical bonds between components. (author)

  13. An integral test of FLUKA nuclear models with 160 MeV proton beams in multi-layer Faraday cups

    CERN Document Server

    Rinaldi, I; Parodi, K; Ferrari, A; Sala, P; Mairani, A

    2011-01-01

    Monte Carlo (MC) codes are useful tools to simulate the complex processes of proton beam interactions with matter. In proton therapy, nuclear reactions influence the dose distribution. Therefore, the validation of nuclear models adopted in MC codes is a critical requisite for their use in this field. A simple integral test can be performed using a multi-layer Faraday cup (MLFC). This method allows separation of the nuclear and atomic interaction processes, which are responsible for secondary particle emission and the finite primary proton range, respectively. In this work, the propagation of 160 MeV protons stopping in two MLFCs made of polyethylene and copper has been simulated by the FLUKA MC code. The calculations have been performed with and without secondary electron emission and transport, as well as charge sharing in the dielectric layers. Previous results with other codes neglected those two effects. The impact of this approximation has been investigated and found to be relevant only in the proximity ...

  14. Metabonomic profiling of renal cell carcinoma: High-resolution proton nuclear magnetic resonance spectroscopy of human serum with multivariate data analysis

    International Nuclear Information System (INIS)

    Gao Hongchang; Dong Baijun; Liu Xia; Xuan Hanqing; Huang Yiran; Lin Donghai

    2008-01-01

    Metabonomic profiling using proton nuclear magnetic resonance ( 1 H NMR) spectroscopy and multivariate data analysis of human serum samples was used to characterize metabolic profiles in renal cell carcinoma (RCC). We found distinct, easily detectable differences between (a) RCC patients and healthy humans, (b) RCC patients with metastases and without metastases, and (c) RCC patients before and after nephrectomy. Compared to healthy human serum, RCC serum had higher levels of lipid (mainly very low-density lipoproteins), isoleucine, leucine, lactate, alanine, N-acetylglycoproteins, pyruvate, glycerol, and unsaturated lipid, together with lower levels of acetoacetate, glutamine, phosphatidylcholine/choline, trimethylamine-N-oxide, and glucose. This pattern was somewhat reversed after nephrectomy. Altered metabolite concentrations are most likely the result of the cells switching to glycolysis to maintain energy homeostasis following the loss of ATP caused by impaired TCA cycle in RCC. Serum NMR spectra combined with principal component analysis techniques offer an efficient, convenient way of depicting tumour biochemistry and stratifying tumours under different pathophysiological conditions. It may be able to assist early diagnosis and postoperative surveillance of human malignant diseases using single blood samples

  15. Saturne II: a 3 GeV proton synchrotron for nuclear physics

    International Nuclear Information System (INIS)

    Faure, J.; Penicaud, J.P.

    1978-01-01

    A 3 GeV proton Synchrotron is now under completion at the Saclay Nuclear Research Center in France. This machine replaces the former Saturne Synchrotron built in 1958. The lattice type of the new machine is a strong focusing one, and the structure of the magnetic ring is made up of 16 bending magnets and 24 quadrupolar lenses. Due to the small injection energy (20 MeV), it has been necessary to design large aperture magnets. The two accelerating R.F. cavities need a wide range of tuning by ferrites from 0,86 to 8,3 MHz with a peak voltage of 18 kV. The performances of the new machine are better adaptated to the needs of Nuclear Physics. The main features of the extracted protons beam are an intensity of 2.10 12 protons per second at a variable energy from 0,5 to 3 GeV, an energy spread of a few 10 -4 and a small emittance (horizontal approximately 6 π mm.mrd, vertical 25 π mm.mrd). Heavy ions up to N 7+ and polarized particles (H + and D + ) will be accelerated too, around 10 9 per pulse on the target. On the experimental areas nine lines are fully equipped and four spectrometers will be set up. The first accelerated beam is expected in October 1978, and the physics experiments should start at the end of this year

  16. Saturne II: A 3 GeV proton synchrotron for nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Faure, J; Penicaud, J P [Centre detude nucleaire de Saclay, Gif sur Yvette (France)

    1978-07-01

    A 3 GeV proton Synchrotron is now under completion at the Saclay Nuclear Research Center in France. This machine replaces the former Saturne Synchrotron built in 1958. The lattice type of the new machine is a strong focusing one, and the structure of the magnetic ring is made up to 16 bending magnets and 24 quadrupolar lenses. Due to the small injection energy (20 MeV), it has been necessary to design large aperture magnets. The two accelerating R.F. cavities need a wide range of tuning by ferrites from 0.86 to 8.3 MHz with a peak voltage 18 kV. The performances of the new machine are better adapted to the needs of Nuclear Physics. The main features of the extracted protons beam are an intensity of 2.10{sup 12} protons per second at a variable energy from 0.5 to 3 GeV, an energy spread of a few 10{sup -4} and a small emittance (horizontal {approx_equal} 6 {pi} mm.mrd, vertical 25 {pi} mm.mrad). Heavy ions up to N{sup 7+} and polarized particles (H{sup +} and D{sup +}) will be accelerated too, around 10{sup 9} per pulse on the target. On the experimental areas nine lines are fully equipped and four spectrometers will be set up. The first accelerated beam is expected in October 1978, and the physics experiments should start at the end of this year. (author)

  17. Deuteron NMR (Nuclear Magnetic Resonance) in relation to the glass transition in polymers

    Science.gov (United States)

    Roessler, E.; Sillescu, H.; Spiess, H. W.; Wallwitz, R.

    1983-01-01

    H-2NMR is introduced as a tool for investigating slow molecular motion in the glass transition region of amorphous polymers. In particular, we compare H-2 spin alignment echo spectra of chain deuterated polystyrene with model calculations for restricted rotational Brownian motion. Molecular motion in the polyztyrene-toluene system has been investigated by analyzing H-2NMR of partially deuterated polystyrene and toluene, respectively. The diluent mobility in the mixed glass has been decomposed into solid and liquid components where the respective average correlation times differ by more than 5 decades.

  18. Proton NMR studies of Cucurbita maxima trypsin inhibitors: evidence for pH-dependent conformational change and His25-Tyr27 interaction.

    Science.gov (United States)

    Krishnamoorthi, R; Lin, C L; Gong, Y X; VanderVelde, D; Hahn, K

    1992-01-28

    A pH-dependent His25-Tyr27 interaction was demonstrated in the case of Cucurbita maxima trypsin inhibitors (CMTI-I and CMTI-III) by means of nuclear magnetic resonance (NMR) spectroscopy. pH titration, line widths, peak shapes, deuterium exchange kinetics, and two-dimensional nuclear Overhauser effect spectroscopy (NOESY) were employed to characterize a conformational change involving Tyr27, which was shown to be triggered by deprotonation of His25 around pH 6. A hydrogen bond is proposed to be formed between N epsilon of His25 and OH of Tyr27, as a distance between the atoms, His25 N epsilon and Tyr27 OH, of 3.02 A is consistent with a model built with NOE-derived distance constraints. Both the X-ray [Bode, W., Greyling, J.H., Huber, R., Otlewski, J., & Wilusz, T. (1989) FEBS Lett. 242, 282-292] and NMR [Holak, T.A., Gondol, D., Otlewski, J., & Wilusz, T. (1989) J. Mol. Biol. 210, 635-648] structures of CMTI-I at low pH (4.7-5.3) rule out such an interaction between the two aromatic rings, as the ring planes are oriented about 10 A away from each other. The presently characterized relative orientations of His25 and Tyr27 are of functional significance, as these residues make contact with the enzyme in the enzyme-inhibitor complex. Furthermore, trypsin assay and inhibitor-binding studies showed that conformations of trypsin and the squash inhibitor were functionally relevant only in the pH range 6-8. The pKa of His25 was determined and found to be influenced by Glu9/Lys substitution and by the hydrolysis of the reactive-site peptide bond between Arg5 and Ile6.(ABSTRACT TRUNCATED AT 250 WORDS)

  19. High-power proton linac for transmuting the long-lived fission products in nuclear waste

    Energy Technology Data Exchange (ETDEWEB)

    Lawrence, G.P.

    1991-01-01

    High power proton linacs are being considered at Los Alamos as drivers for high-flux spallation neutron sources that can be used to transmute the troublesome long-lived fission products in defense nuclear waste. The transmutation scheme being studied provides a high flux (> 10{sup 16}/cm{sup 2}{minus}s) of thermal neutrons, which efficiently converts fission products to stable or short-lived isotopes. A medium-energy proton linac with an average beam power of about 110 MW can burn the accumulated Tc99 and I129 inventory at the DOE's Hanford Site within 30 years. Preliminary concepts for this machine are described. 3 refs., 5 figs., 2 tabs.

  20. Neutron-proton isovector pairing effect on the nuclear moment of inertia

    International Nuclear Information System (INIS)

    Mokhtari, D.; Ami, I.; Fellah, M.; Allal, N.H.

    2008-01-01

    The neutron-proton (n-p) isovector pairing effect on the nuclear moment of inertia has been studied within the framework of the BCS approximation. An analytical expression of the moment of inertia, that explicitly depends upon the n-p pairing, has been established using the Inglis cranking model. The model was first tested numerically for nuclei such as N = Z and whose experimental values of the moment of inertia are known (i.e. such as 16 ≤ Z ≤ 40). It has been shown that the n-p pairing effect is non-negligible and clearly improves the theoretical predictions when compared to those of the pairing between like particles. Secondly, predictions have been established for even-even proton-rich rare-earth nuclei. It has been shown that the n-p pairing effect is non-negligible when N = Z and rapidly decreases with increasing values of (N-Z). (author)

  1. High Resolution Magic Angle Spinning Nuclear Magnetic Resonance (HRMAS NMR) for Studies of Reactive Fabrics

    Science.gov (United States)

    2015-11-01

    spectroscopy (NMR) Self- decontaminating fabric Reactive fabric...reactions of reagents including chemical weapons on materials like concrete, soil , and sand, as well as reactive polymers.3,4,5,6,7 There are...sample. The rotor and cap can be cleaned by rinsing with solvent or decontamination solution and reused. 12.0 DATA ANALYSIS AND CALCULATIONS 12.1

  2. (1)H nuclear magnetic resonance (NMR) as a tool to measure dehydration in mice.

    Science.gov (United States)

    Li, Matthew; Vassiliou, Christophoros C; Colucci, Lina A; Cima, Michael J

    2015-08-01

    Dehydration is a prevalent pathology, where loss of bodily water can result in variable symptoms. Symptoms can range from simple thirst to dire scenarios involving loss of consciousness. Clinical methods exist that assess dehydration from qualitative weight changes to more quantitative osmolality measurements. These methods are imprecise, invasive, and/or easily confounded, despite being practiced clinically. We investigate a non-invasive, non-imaging (1)H NMR method of assessing dehydration that attempts to address issues with existing clinical methods. Dehydration was achieved by exposing mice (n = 16) to a thermally elevated environment (37 °C) for up to 7.5 h (0.11-13% weight loss). Whole body NMR measurements were made using a Bruker LF50 BCA-Analyzer before and after dehydration. Physical lean tissue, adipose, and free water compartment approximations had NMR values extracted from relaxation data through a multi-exponential fitting method. Changes in before/after NMR values were compared with clinically practiced metrics of weight loss (percent dehydration) as well as blood and urine osmolality. A linear correlation between tissue relaxometry and both animal percent dehydration and urine osmolality was observed in lean tissue, but not adipose or free fluids. Calculated R(2) values for percent dehydration were 0.8619 (lean, P dehydration in live animals. Copyright © 2015 John Wiley & Sons, Ltd.

  3. Thresholds and Q values of nuclear reactions induced by neutrons, protons, deuterons, tritons, 3He ions, alpha particles, and photons

    International Nuclear Information System (INIS)

    Howerton, R.J.

    1981-01-01

    The 1977 Wapstra and Bos nuclear mass data tables were used to derive tables for thresholds and Q values of nuclear reactions induced by neutrons, protons, deuterons, tritons, 3 He ions, alpha particles, and photons. The tables are displayed on microfiche included with the report

  4. A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers

    Science.gov (United States)

    Dubroca, Thierry; Smith, Adam N.; Pike, Kevin J.; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R.; Frydman, Lucio; Hill, Stephen

    2018-04-01

    Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T (1H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T (1H 600 MHz). Moreover these results have been produced with large sample volumes (∼100 μL, i.e. 3 mm diameter NMR tubes).

  5. A quasi-optical and corrugated waveguide microwave transmission system for simultaneous dynamic nuclear polarization NMR on two separate 14.1 T spectrometers.

    Science.gov (United States)

    Dubroca, Thierry; Smith, Adam N; Pike, Kevin J; Froud, Stuart; Wylde, Richard; Trociewitz, Bianca; McKay, Johannes; Mentink-Vigier, Frederic; van Tol, Johan; Wi, Sungsool; Brey, William; Long, Joanna R; Frydman, Lucio; Hill, Stephen

    2018-04-01

    Nuclear magnetic resonance (NMR) is an intrinsically insensitive technique, with Boltzmann distributions of nuclear spin states on the order of parts per million in conventional magnetic fields. To overcome this limitation, dynamic nuclear polarization (DNP) can be used to gain up to three orders of magnitude in signal enhancement, which can decrease experimental time by up to six orders of magnitude. In DNP experiments, nuclear spin polarization is enhanced by transferring the relatively larger electron polarization to NMR active nuclei via microwave irradiation. Here, we describe the design and performance of a quasi-optical system enabling the use of a single 395 GHz gyrotron microwave source to simultaneously perform DNP experiments on two different 14.1 T ( 1 H 600 MHz) NMR spectrometers: one configured for magic angle spinning (MAS) solid state NMR; the other configured for solution state NMR experiments. In particular, we describe how the high power microwave beam is split, transmitted, and manipulated between the two spectrometers. A 13 C enhancement of 128 is achieved via the cross effect for alanine, using the nitroxide biradical AMUPol, under MAS-DNP conditions at 110 K, while a 31 P enhancement of 160 is achieved via the Overhauser effect for triphenylphosphine using the monoradical BDPA under solution NMR conditions at room temperature. The latter result is the first demonstration of Overhauser DNP in the solution state at a field of 14.1 T ( 1 H 600 MHz). Moreover these results have been produced with large sample volumes (∼100 µL, i.e. 3 mm diameter NMR tubes). Copyright © 2018 Elsevier Inc. All rights reserved.

  6. Xenon-Water Interaction in Bacterial Suspensions as Studied by NMR

    DEFF Research Database (Denmark)

    Rodin, V.; Ponomarev, Alexander; Gerasimov, Maxim

    2017-01-01

    suspensions of Escherichia coli in the presence of xenon using nuclear magnetic resonance (NMR). The work studied how the spin-lattice relaxation times of water protons in suspension change under xenon conditions. Xenon is able to form clathrate hydrates with water molecules at a temperature above the melting...... point of ice. The work studied NMR relaxation times which reflect the rotation freedom of water molecules in suspension. Lower relaxation times indicate reduced rotational freedom of water. Single exponential behavior of spin-lattice relaxation of protons in the suspensions of microorganisms has been...

  7. Characterization of functional polymers by NMR; Caracterizacao de polimeros funcionalizados por ressonancia magnetica nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Neto, Oscar H.S. A.S.; San Gil, Rosane A.S.; Nakayama, T; Costa Neto, Claudio [Universidade Federal, Rio de Janeiro, RJ (Brazil). Inst. de Quimica

    1994-12-31

    Several synthetic polymers are used in the chemical analysis of complexes mixtures aiming to extract certain specific functional groups for further identification. This work describes the utilization of NMR in the characterization of one of the above mentioned compounds which will be used as reagent for the synthesis of another compound of the same type, which will be further used in the chemical analysis of alcohols and phenols. The methodology is described. The results are described and discussed 4 refs., 2 figs.

  8. Nuclear magnetic resonance (NMR) examination of the normal spinal cord at 1. 5 Tesla

    Energy Technology Data Exchange (ETDEWEB)

    Halimi, P.; Sigal, R.; Doyon, D.; Melki, P.; Francke, J.P.

    1988-01-01

    The remarkable analytical power of NMR imaging applied to the study of the spinal cord and the adjacent regions, and especially by means of high-field devices, requires a very precise knowledge of the anatomy. The spinal cord is analysed in its diverse regions: bulbomedullar junction, cervical and dorsal, conus medullaris and cauda equina in the various planes (sagittal, axial and frontal), which are confronted with anatomical sections.

  9. Nuclear magnetic resonance (NMR) examination of the normal spinal cord at 1.5 Tesla

    International Nuclear Information System (INIS)

    Halimi, P.; Sigal, R.; Doyon, D.; Melki, P.; Francke, J.P.

    1988-01-01

    The remarkable analytical power of NMR imaging applied to the study of the spinal cord and the adjacent regions, and especially by means of high-field devices, requires a very precise knowledge of the anatomy. The spinal cord is analysed in its diverse regions: bulbomedullar junction, cervical and dorsal, conus medullaris and cauda equina in the various planes (sagittal, axial and frontal), which are confronted with anatomical sections [fr

  10. Characterization of proton exchange membrane materials for fuel cells by solid state nuclear magnetic resonance

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Zueqian [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    Solid-state nuclear magnetic resonance (NMR) has been used to explore the nanometer-scale structure of Nafion, the widely used fuel cell membrane, and its composites. We have shown that solid-state NMR can characterize chemical structure and composition, domain size and morphology, internuclear distances, molecular dynamics, etc. The newly-developed water channel model of Nafion has been confirmed, and important characteristic length-scales established. Nafion-based organic and inorganic composites with special properties have also been characterized and their structures elucidated. The morphology of Nafion varies with hydration level, and is reflected in the changes in surface-to-volume (S/V) ratio of the polymer obtained by small-angle X-ray scattering (SAXS). The S/V ratios of different Nafion models have been evaluated numerically. It has been found that only the water channel model gives the measured S/V ratios in the normal hydration range of a working fuel cell, while dispersed water molecules and polymer ribbons account for the structures at low and high hydration levels, respectively.

  11. Two-dimensional NMR spectroscopy: correlated, homonuclear-correlated, and nuclear Overhauser spectroscopy. January 1975-December 1988 (Citations from the INSPEC: Information Services for the Physics and Engineering Communities data base). Report for January 1975-December 1988

    International Nuclear Information System (INIS)

    1988-12-01

    This bibliography contains citations concerning the enhanced analytical techniques of two-dimensional nuclear magnetic resonance (2-D NMR). Applications to specific molecules, biomolecules, and compounds as well as comparisons of three 2-D NMR techniques: correlated spectroscopy (COSY), nuclear Overhauser (NOSEY), and homonuclear-correlated spectroscopy (HOMCOR). (Contains 190 citations fully indexed and including a title list.)

  12. Nucleosynthesis at the proton drip line--a challenge for nuclear physics

    International Nuclear Information System (INIS)

    Schatz, H.; Goerres, J.; Wiescher, M.; Bildsten, L.; Rauscher, T.; Thielemann, F.-K.

    1998-01-01

    The rp-process in X-ray bursts is investigated using a complete and updated nuclear reaction network from H to Sn that is coupled to a one dimensional, one zone X-ray burst model. In particular we consider 2p-capture reactions that can bridge proton unbound nuclei and therefore accelerate the reaction flow. This allows for the first time the calculation of the actual endpoint of the rp-process. We find that for a 25 s burst the reaction flow reaches already Cd. The consequences for energy production, final composition of the ashes and fuel consumption are discussed. In addition, the influence of the current uncertainties in the nuclear physics data base on the results is investigated and the parameters for which a future experimental determination is most desirable are identified

  13. Conceptual study of high power proton linac for accelerator driven subcritical nuclear power system

    International Nuclear Information System (INIS)

    Yu Qingchang; Ouyang Huafu; Xu Taoguang

    2002-01-01

    As a prior option of the next generation of energy source, the accelerator driven subcritical nuclear power system (ADS) can use efficiently the uranium and thorium resource, transmute the high-level long-lived radioactive wastes and raise nuclear safety. The ADS accelerator should provide the proton beam with tens megawatts. The superconducting linac is a good selection of ADS accelerator because of its high efficiency and low beam loss rate. The ADS accelerator presented by the authors consists of a 5 MeV radio-frequency quadrupole, a 100 MeV independently phased superconducting cavity linac and a 1 GeV elliptical superconducting cavity linac. The accelerating structures and main parameters are determined and the research and development plan is considered

  14. Methylmalonic aciduria and propionic acidaemia studied by proton nuclear magnetic resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Iles, R A; Hind, A J; Chalmers, R A

    1986-12-15

    Proton nuclear magnetic resonance spectroscopy has been used to monitor changes in urinary metabolites in a patient with propionic acidaemia over a period of 10 months and in a patient with methylmalonic aciduria over a period of 11 days. Results could be obtained within 5-10 min of sample receipt. In the spectra on the patient with propionic acidaemia not only could fluctuations in 3-hydroxypropionate and propionylglycine excretion be followed, but also variations in creatine, glycine and betaine, which were often present at millimolar concentrations. The patient with methylmalonic aciduria had an acute episode of severe ketoacidosis during which the glycine excretion fell but creatine excretion rose and then fell on recovery from the episode. The changes in the creatine excretion may reflect disorders in intracellular energy supply. Nuclear magnetic resonance is a powerful technique for monitoring metabolic perturbations in the organic acidurias in 'real-time', allowing the planning and evaluation of therapy. (Auth.). 18 refs.; 4 figs.; 3 tabs.

  15. Conceptual study of high power proton linac for accelerator driven subcritical nuclear power system

    CERN Document Server

    Yu Qi; Ouyang Hua Fu; Xu Tao Guang

    2001-01-01

    As a prior option of the next generation of energy source, the accelerator driven subcritical nuclear power system (ADS) can use efficiently the uranium and thorium resource, transmute the high-level long-lived radioactive wastes and raise nuclear safety. The ADS accelerator should provide the proton beam with tens megawatts. The superconducting linac is a good selection of ADS accelerator because of its high efficiency and low beam loss rate. The ADS accelerator presented by the consists of a 5 MeV radio-frequency quadrupole, a 100 MeV independently phased superconducting cavity linac and a 1 GeV elliptical superconducting cavity linac. The accelerating structures and main parameters are determined and the research and development plan is considered

  16. Methylmalonic aciduria and propionic acidaemia studied by proton nuclear magnetic resonance spectroscopy

    International Nuclear Information System (INIS)

    Iles, R.A.; Hind, A.J.; Chalmers, R.A.

    1986-01-01

    Proton nuclear magnetic resonance spectroscopy has been used to monitor changes in urinary metabolites in a patient with propionic acidaemia over a period of 10 months and in a patient with methylmalonic aciduria over a period of 11 days. Results could be obtained within 5-10 min of sample receipt. In the spectra on the patient with propionic acidaemia not only could fluctuations in 3-hydroxypropionate and propionylglycine excretion be followed, but also variations in creatine, glycine and betaine, which were often present at millimolar concentrations. The patient with methylmalonic aciduria had an acute episode of severe ketoacidosis during which the glycine excretion fell but creatine excretion rose and then fell on recovery from the episode. The changes in the creatine excretion may reflect disorders in intracellular energy supply. Nuclear magnetic resonance is a powerful technique for monitoring metabolic perturbations in the organic acidurias in 'real-time', allowing the planning and evaluation of therapy. (Auth.)

  17. Low-Energy Nuclear Reactions of Protons in Host Metals at Picometre Distance

    International Nuclear Information System (INIS)

    Heinrich Hora; George H. Miley; Jak C. Kelly

    2000-01-01

    A review is given for the explanation of the measurements of Miley (et al.) of a fully reproducible generation of nuclei of the whole periodic table by protons in host metals during a several-weeks reaction. Similar low-energy nuclear reactions (LENR) were observed by other groups. The fact that the heavy nuclides are not due to pollution can be seen from the fact that such very rare elements as thulium and terbium were detected by unique K-shell X-ray spectra. The nuclear reaction energy goes into the heavy nuclei as measured from much bigger traces in CR39 than from alphas. The fact that any reaction of the protons results in stable daughter nuclei is confirmed by the fact that the highest energy gain is resulting with stable reaction products. This has been explained in Ref. 2, and the energy gain for the heavy element generation by a compound reaction was discussed. The explanation is based on the model of the authors from 1989 to assume free motion of the protons contrary to localized crystalline states. A relation of the reaction time U on distance d of the reacting nuclei by a power law with an exponent 34.8 was derived. Based on few reproducible D-D reactions, a reaction time near the range of megaseconds and a reaction distance of nanometers was concluded. A splendid confirmation of the picometre-megasecond reactions was achieved by Li (et al.) from his direct quantum mechanical calculations of the hot fusion D-T reactions based on a one-step selective resonance tunneling model. Li (et al.) were able for the first time to derive the cross sections of the hot fusion. Li's application to picometre distance showed megasecond reaction times with no neutron or gamma emission. Because of the imaginary part in the Schroedinger potential, the problem of the level width is reduced by damping

  18. Computing the cross sections of nuclear reactions with nuclear clusters emission for proton energies between 30 MeV and 2.6 GeV

    Energy Technology Data Exchange (ETDEWEB)

    Korovin, Yu. A.; Maksimushkina, A. V., E-mail: AVMaksimushkina@mephi.ru; Frolova, T. A. [Obninsk Institute for Nuclear Power Engineering, National Research Nuclear University MEPhI (Moscow Engineering Physics Institute) (Russian Federation)

    2016-12-15

    The cross sections of nuclear reactions involving emission of clusters of light nuclei in proton collisions with a heavy-metal target are computed for incident-proton energies between 30 MeV and 2.6 GeV. The calculation relies on the ALICE/ASH and CASCADE/INPE computer codes. The parameters determining the pre-equilibrium cluster emission are varied in the computation.

  19. 13C and 31P NMR [Nuclear Magnetic Resonance] studies of prostate tumor metabolism

    International Nuclear Information System (INIS)

    Sillerud, L.O.; Halliday, K.R.; Freyer, J.P; Griffey, R.H.; Fenoglio-Preiser, C.

    1989-01-01

    The current research on prostate cancer by NMR spectroscopy and microscopy will most significantly contribute to tumor diagnosis and characterization only if sound biochemical models of tumor metabolism are established and tested. Prior searches focused on universal markers of malignancy, have to date, revealed no universal markers by any method. It is unlikely that NMRS will succeed where other methods have failed, however, NMR spectroscopy does provide a non-invasive means to analyze multiple compounds simultaneously in vivo. In order to fully evaluate the ability of NMRS to differentiate non-malignant from malignant tissues it is necessary to determine sufficient multiple parameters from specific, well-diagnosed, histological tumor types that, in comparison to normal tissue and non-neoplastic, non-normal pathologies from which the given neoplasm must be differentiated, one has enough degrees of freedom to make a mathematically and statistically significant determination. Confounding factors may consist of tumor heterogeneity arising from regional variations in differentiation, ischemia, necrosis, hemorrhage, inflammation and the presence of intermingled normal tissue. One related aspect of our work is the development of { 13 C}- 1 H metabolic imaging of 13 C for metabolic characterization, with enhanced spatial localization (46). This should markedly extend the range of potential clinical NMR uses because the spatial variation in prostate metabolism may prove to be just as important in tumor diagnoses as bulk (volume-averaged) properties themselves. It is our hope that NMRS and spectroscopic imaging will reveal a sound correlation between prostate metabolism and tumor properties that will be clinically straightforward and useful for diagnosis

  20. 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.

  1. Assessment of 1H NMR-based metabolomics analysis for normalization of urinary metals against creatinine.

    Science.gov (United States)

    Cassiède, Marc; Nair, Sindhu; Dueck, Meghan; Mino, James; McKay, Ryan; Mercier, Pascal; Quémerais, Bernadette; Lacy, Paige

    2017-01-01

    Proton nuclear magnetic resonance ( 1 H NMR, or NMR) spectroscopy and inductively coupled plasma-mass spectrometry (ICP-MS) are commonly used for metabolomics and metal analysis in urine samples. However, creatinine quantification by NMR for the purpose of normalization of urinary metals has not been validated. We assessed the validity of using NMR analysis for creatinine quantification in human urine samples in order to allow normalization of urinary metal concentrations. NMR and ICP-MS techniques were used to measure metabolite and metal concentrations in urine samples from 10 healthy subjects. For metabolite analysis, two magnetic field strengths (600 and 700MHz) were utilized. In addition, creatinine concentrations were determined by using the Jaffe method. Creatinine levels were strongly correlated (R 2 =0.99) between NMR and Jaffe methods. The NMR spectra were deconvoluted with a target database containing 151 metabolites that are present in urine. A total of 50 metabolites showed good correlation (R 2 =0.7-1.0) at 600 and 700MHz. Metal concentrations determined after NMR-measured creatinine normalization were comparable to previous reports. NMR analysis provided robust urinary creatinine quantification, and was sufficient for normalization of urinary metal concentrations. We found that NMR-measured creatinine-normalized urinary metal concentrations in our control subjects were similar to general population levels in Canada and the United Kingdom. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. 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)

  3. 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)

  4. A low temperature study of antiferromagnetic YbVO{sub 4} by NMR thermally detected by nuclear orientation

    Energy Technology Data Exchange (ETDEWEB)

    Hutchison, W.D.; Prandolini, M.J.; Harker, S.J.; Chaplin, D.H. [Australian Defence Force Academy, School of Physics, University College, University of New South Wales (Australia); Bowden, G.J. [University of New South Wales, School of Physics (Australia); Bleaney, B. [Clarendon Laboratory (United Kingdom)

    1999-09-15

    NMR-TDNO results using an external {sup 60}CoCo (hcp) nuclear orientation thermometer for non-irradiated, single crystal, antiferromagnetic YbVO{sub 4} are compared with those obtained earlier with neutron activated samples using both internal and external {gamma}-ray thermometers. Detailed comparisons are made for the {sup 171}Yb (I=1/2, 14.31% abundant) stable nucleus. This strongly asymmetric, largely homogeneous, resonance lineshape was retained and is readily power broadened. Extremely broad, field-dependent homogeneous thermometric responses are observed in the expected frequency range for the quadrupolar stable nucleus {sup 173}Yb (I=5/2, 16.13% abundant) for both irradiated and non-irradiated samples.

  5. 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.

  6. Proton NMR studies of Cucurbita maxima trypsin inhibitors: Evidence for pH-dependent conformational change and his25 - try27 interaction

    Energy Technology Data Exchange (ETDEWEB)

    Krishnamoorthi, R.; Chanlan Sun Lin; Yuxi Gong (Kansas State Univ., Manhattan (United States)); VanderVelde, D. (Univ. of Kansas, Lawrence (United States)); Hahn, K. (Univ. of Colorado, Denver (United States))

    1992-01-28

    A pH-dependent His25-Tyr27 interaction was demonstrated in the case of Cucurbita maxima trypsin inhibitors (CMTI-I and CMTI-III) by means of nuclear magnetic resonance (NMR) spectroscopy. pH titration, line widths, peak shapes, deuterium exchange kinetics, and two-dimensional nuclear Overhauser effect spectroscopy (NOESY) were employed to characterize a conformational change involving Tyr27, which was shown to be triggered by deprotonation of His25 around pH 6. A hydrogen bond is proposed to be formed between N{sub {epsilon}} of His25 and OH of Tyr27, as a distance between the atoms, His25 N{epsilon} and Tyr25 OH, of 3.02 {angstrom} is consistent with a model built with NOE-derived distance constraints. The presently characterized relative orientations of His25 and Tyr27 are of functional significance, as these residues make contact with the enzyme in the enzyme-inhibitor complex. Furthermore, trypsin assay and inhibitor-binding studies showed that conformations of trypsin and the squash inhibitor complex. Furthermore, trypsin assay and inhibitor-binding studies showed that conformations of trypsin and the squash inhibitor were functionally relevant only in the pH range 6-8. The pK{sub a} of His25 was determined and found to be influenced by Glu9/Lys substitution and by the hydrolysis of the reactive-site peptide bond between Arg5 and Ile6. As these sites are located far (>10 {angstrom}) from His25, the results point out conformational changes that are propagated to a distant site in the protein molecule.

  7. Sub-minute kinetics of human red cell fumarase: 1 H spin-echo NMR spectroscopy and 13 C rapid-dissolution dynamic nuclear polarization.

    Science.gov (United States)

    Shishmarev, Dmitry; Wright, Alan J; Rodrigues, Tiago B; Pileio, Giuseppe; Stevanato, Gabriele; Brindle, Kevin M; Kuchel, Philip W

    2018-03-01

    Fumarate is an important probe of metabolism in hyperpolarized magnetic resonance imaging and spectroscopy. It is used to detect the release of fumarase in cancer tissues, which is associated with necrosis and drug treatment. Nevertheless, there are limited reports describing the detailed kinetic studies of this enzyme in various cells and tissues. Thus, we aimed to evaluate the sub-minute kinetics of human red blood cell fumarase using nuclear magnetic resonance (NMR) spectroscopy, and to provide a quantitative description of the enzyme that is relevant to the use of fumarate as a probe of cell rupture. The fumarase reaction was studied using time courses of 1 H spin-echo and 13 C-NMR spectra. 1 H-NMR experiments showed that the fumarase reaction in hemolysates is sufficiently rapid to make its kinetics amenable to study in a period of approximately 3 min, a timescale characteristic of hyperpolarized 13 C-NMR spectroscopy. The rapid-dissolution dynamic nuclear polarization (RD-DNP) technique was used to hyperpolarize [1,4- 13 C]fumarate, which was injected into concentrated hemolysates. The kinetic data were analyzed using recently developed FmR α analysis and modeling of the enzymatic reaction using Michaelis-Menten equations. In RD-DNP experiments, the decline in the 13 C-NMR signal from fumarate, and the concurrent rise and fall of that from malate, were captured with high spectral resolution and signal-to-noise ratio, which allowed the robust quantification of fumarase kinetics. The kinetic parameters obtained indicate the potential contribution of hemolysis to the overall rate of the fumarase reaction when 13 C-NMR RD-DNP is used to detect necrosis in animal models of implanted tumors. The analytical procedures developed will be applicable to studies of other rapid enzymatic reactions using conventional and hyperpolarized substrate NMR spectroscopy. Copyright © 2018 John Wiley & Sons, Ltd.

  8. On the nuclear halo of a proton pencil beam stopping in water

    International Nuclear Information System (INIS)

    Gottschalk, Bernard; Cascio, Ethan W; Daartz, Juliane; Wagner, Miles S

    2015-01-01

    The dose distribution of a proton beam stopping in water has components due to basic physics and may have others from beam contamination. We propose the concise terms core for the primary beam, halo (see Pedroni et al 2005 Phys. Med. Biol. 50 541–61) for the low dose region from charged secondaries, aura for the low dose region from neutrals, and spray for beam contamination.We have measured the dose distribution in a water tank at 177 MeV under conditions where spray, therefore radial asymmetry, is negligible. We used an ADCL calibrated thimble chamber and a Faraday cup calibrated integral beam monitor so as to obtain immediately the absolute dose per proton. We took depth scans at fixed distances from the beam centroid rather than radial scans at fixed depths. That minimizes the signal range for each scan and better reveals the structure of the core and halo.Transitions from core to halo to aura are already discernible in the raw data. The halo has components attributable to coherent and incoherent nuclear reactions. Due to elastic and inelastic scattering by the nuclear force, the Bragg peak persists to radii larger than can be accounted for by Molière single scattering. The radius of the incoherent component, a dose bump around midrange, agrees with the kinematics of knockout reactions.We have fitted the data in two ways. The first is algebraic or model dependent (MD) as far as possible, and has 25 parameters. The second, using 2D cubic spline regression, is model independent. Optimal parameterization for treatment planning will probably be a hybrid of the two, and will of course require measurements at several incident energies.The MD fit to the core term resembles that of the PSI group (Pedroni et al 2005), which has been widely emulated. However, we replace their T(w), a mass stopping power which mixes electromagnetic (EM) and nuclear effects, with one that is purely EM, arguing that protons that do not undergo hard single scatters continue to lose energy

  9. On the nuclear halo of a proton pencil beam stopping in water

    Science.gov (United States)

    Gottschalk, Bernard; Cascio, Ethan W.; Daartz, Juliane; Wagner, Miles S.

    2015-07-01

    The dose distribution of a proton beam stopping in water has components due to basic physics and may have others from beam contamination. We propose the concise terms core for the primary beam, halo (see Pedroni et al 2005 Phys. Med. Biol. 50 541-61) for the low dose region from charged secondaries, aura for the low dose region from neutrals, and spray for beam contamination. We have measured the dose distribution in a water tank at 177 MeV under conditions where spray, therefore radial asymmetry, is negligible. We used an ADCL calibrated thimble chamber and a Faraday cup calibrated integral beam monitor so as to obtain immediately the absolute dose per proton. We took depth scans at fixed distances from the beam centroid rather than radial scans at fixed depths. That minimizes the signal range for each scan and better reveals the structure of the core and halo. Transitions from core to halo to aura are already discernible in the raw data. The halo has components attributable to coherent and incoherent nuclear reactions. Due to elastic and inelastic scattering by the nuclear force, the Bragg peak persists to radii larger than can be accounted for by Molière single scattering. The radius of the incoherent component, a dose bump around midrange, agrees with the kinematics of knockout reactions. We have fitted the data in two ways. The first is algebraic or model dependent (MD) as far as possible, and has 25 parameters. The second, using 2D cubic spline regression, is model independent. Optimal parameterization for treatment planning will probably be a hybrid of the two, and will of course require measurements at several incident energies. The MD fit to the core term resembles that of the PSI group (Pedroni et al 2005), which has been widely emulated. However, we replace their T(w), a mass stopping power which mixes electromagnetic (EM) and nuclear effects, with one that is purely EM, arguing that protons that do not undergo hard single scatters continue to lose

  10. NMR study of hyper-polarized 129Xe and applications to liquid-phase NMR experiments

    International Nuclear Information System (INIS)

    Marion, D.

    2008-07-01

    In liquid samples where both nuclear polarization and spin density are strong, the magnetization dynamics, which can be analysed by NMR (nuclear magnetic resonance) methods, is deeply influenced by the internal couplings induced by local dipolar fields. The present thesis describes some of the many consequences associated to the presence in the sample of concentrated xenon hyper-polarized by an optical pumping process. First, we deal with the induced modifications in frequency and line width of the proton and xenon spectra, then we present the results of SPIDER, a coherent polarization transfer experiment designed to enhance the polarization of protons, in order to increase their NMR signal level. A third part is dedicated to the description of the apparition of repeated chaotic maser emissions by un unstable xenon magnetization coupled to the detection coil tuned at the xenon Larmor frequency (here 138 MHz). In the last part, we present a new method allowing a better tuning of any NMR detection probe and resulting in sensible gains in terms of sensitivity and signal shaping. Finally, we conclude with a partial questioning of the classical relaxation theory in the specific field of highly polarized and concentrated spin systems in a liquid phase. (author)

  11. On the idea of low-energy nuclear reactions in metallic lattices by producing neutrons from protons capturing "heavy" electrons

    Science.gov (United States)

    Tennfors, Einar

    2013-02-01

    The present article is a critical comment on Widom and Larsens speculations concerning low-energy nuclear reactions (LENR) based on spontaneous collective motion of protons in a room temperature metallic hydride lattice producing oscillating electric fields that renormalize the electron self-energy, adding significantly to the effective electron mass and enabling production of low-energy neutrons. The frequency and mean proton displacement estimated on the basis of neutron scattering from protons in palladium and applied to the Widom and Larsens model of the proton oscillations yield an electron mass enhancement less than one percent, far below the threshold for the proposed neutron production and even farther below the mass enhancement obtained by Widom and Larsen assuming a high charge density. Neutrons are not stopped by the Coulomb barrier, but the energy required for the neutron production is not low.

  12. Quantitative perfusion modeling in cardiac in-vivo nuclear magnetic resonance (NMR) imaging

    International Nuclear Information System (INIS)

    Carme, Sabin Charles

    2004-01-01

    A parametrical analysis of contrast agent distribution is proposed to interpret first pass MR images and to quantify the myocardial perfusion. We are concerned with the correction of spatial intensity variations in images. Furthermore, we are interested in the application of a robust NMR signal processing technique and deconvolution techniques adapted to low signal-to-noise ratio. Data sets were provided, close to clinical conditions, using in-vivo experiments applying several pharmacological stresses on ischemic pigs presenting a stenosis of the left circumflex coronary artery. The agreement and accuracy measurements between observers are respectively 57.1% and 53.1% for visual analysis, and 81.2% and 81.1% for parametric map analysis. A linear relationship between perfusion parameters and radioactive microspheres is established for low blood flows [fr

  13. Positional enrichment by proton analysis (PEPA). A one-dimensional "1H-NMR approach for "1"3C stable isotope tracer studies in metabolomics

    International Nuclear Information System (INIS)

    Vinaixa, Maria; Yanes, Oscar; Rodriguez, Miguel A.; Capellades, Jordi; Aivio, Suvi; Stracker, Travis H.; Gomez, Josep; Canyellas, Nicolau

    2017-01-01

    A novel metabolomics approach for NMR-based stable isotope tracer studies called PEPA is presented, and its performance validated using human cancer cells. PEPA detects the position of carbon label in isotopically enriched metabolites and quantifies fractional enrichment by indirect determination of "1"3C-satellite peaks using 1D-"1H-NMR spectra. In comparison with "1"3C-NMR, TOCSY and HSQC, PEPA improves sensitivity, accelerates the elucidation of "1"3C positions in labeled metabolites and the quantification of the percentage of stable isotope enrichment. Altogether, PEPA provides a novel framework for extending the high-throughput of "1H-NMR metabolic profiling to stable isotope tracing in metabolomics, facilitating and complementing the information derived from 2D-NMR experiments and expanding the range of isotopically enriched metabolites detected in cellular extracts. (copyright 2017 The Authors. Published by Wiley-VCH Verlag GmbH and Co. KGaA.)

  14. Positional enrichment by proton analysis (PEPA). A one-dimensional {sup 1}H-NMR approach for {sup 13}C stable isotope tracer studies in metabolomics

    Energy Technology Data Exchange (ETDEWEB)

    Vinaixa, Maria; Yanes, Oscar [Department of Electronic Engineering-Universitat Rovira i Virgili, Spanish Biomedical Research Center in Diabetes and Associated Metabolic Disorders (CIBERDEM), Reus (Spain); Rodriguez, Miguel A.; Capellades, Jordi [Universitat Rovira i Virgili, Spanish Biomedical Research Center in Diabetes and Associated Metabolic Disorders (CIBERDEM), Reus (Spain); Aivio, Suvi; Stracker, Travis H. [Institute for Research in Biomedicine (IRB Barcelona), Barcelona Institute of Science and Technology (Spain); Gomez, Josep; Canyellas, Nicolau [Department of Electronic Engineering-, Universitat Rovira i Virgili, Tarragona (Spain)

    2017-03-20

    A novel metabolomics approach for NMR-based stable isotope tracer studies called PEPA is presented, and its performance validated using human cancer cells. PEPA detects the position of carbon label in isotopically enriched metabolites and quantifies fractional enrichment by indirect determination of {sup 13}C-satellite peaks using 1D-{sup 1}H-NMR spectra. In comparison with {sup 13}C-NMR, TOCSY and HSQC, PEPA improves sensitivity, accelerates the elucidation of {sup 13}C positions in labeled metabolites and the quantification of the percentage of stable isotope enrichment. Altogether, PEPA provides a novel framework for extending the high-throughput of {sup 1}H-NMR metabolic profiling to stable isotope tracing in metabolomics, facilitating and complementing the information derived from 2D-NMR experiments and expanding the range of isotopically enriched metabolites detected in cellular extracts. (copyright 2017 The Authors. Published by Wiley-VCH Verlag GmbH and Co. KGaA.)

  15. Nuclear PDF studies with proton-lead measurements with the ALICE detector

    CERN Document Server

    Mischke, André

    2018-01-01

    The proton-lead programme at CERN’s Large Hadron Collider allowed the study of cold-nuclear matter effects from the initial state, such as Cronin enhancement, nuclear shadowing and gluon saturation. They result in a modification of the production cross section and thus provide crucial tests of predictions from perturbative Quantum-Chromodynamics. Furthermore, these control measurements are needed to characterise the extent to which initial-state effects can be differentiated from effects due to final-state interactions in the so-called quark-gluon plasma, produced in high-energy collisions of heavy atomic nuclei. In this contribution, recent results from the ALICE experiment on the measurements of lightflavour production and jets will be presented. Especially, the multi-strange baryon yields allow the study of the canonical suppression in small systems, whereas jets have been studied in term of the acoplanarity between full and charged jets and the nuclear modification factor as a function of collision cent...

  16. Nuclear PDF studies with proton-lead measurements with the ALICE detector

    CERN Document Server

    Mischke, André

    2017-01-01

    The proton-lead programme at CERN’s Large Hadron Collider allowed the study of cold-nuclear matter effects from the initial state, such as Cronin enhancement, nuclear shadowing and gluon saturation. They result in a modification of the production cross section and thus provide crucial tests of predictions from perturbative Quantum-Chromodynamics. Furthermore, these control measurements are needed to characterise the extent to which initial-state effects can be differentiated from effects due to final-state interactions in the so-called quark-gluon plasma, produced in high-energy collisions of heavy atomic nuclei. In this contribution, recent results from the ALICE experiment on the measurements of lightflavour production and jets will be presented. Especially, the multi-strange baryon yields allow the study of the canonical suppression in small systems, whereas jets have been studied in term of the acoplanarity between full and charged jets and the nuclear modification factor as a function of collision cent...

  17. 1-3 Nuclear In-medium Effects of Strange Particles in Proton-nucleus Collisions

    Institute of Scientific and Technical Information of China (English)

    Feng; Zhaoqing[1

    2014-01-01

    Extraction of the in-medium properties of strange particles from heavy-ion collisions is very complicated, since he nuclear density varies in the evolution of nucleus-nucleus collisions. To avoid the uncertainties of the baryon ensities during the stage of strange particle production, one can investigate proton-nucleus collisions where the uclear density is definite around the saturation density. Dynamics of strange particles produced in the protoninduced uclear the reactions near the threshold energies has been investigated within the Lanzhou quantum olecular dynamics (LQMD) transport model. The in-medium modifications on particle production in densenuclear matter are considered through the corrections to the elementary cross sections via the effective mass and he mean-field potentials[1].

  18. The isolation of 139Ce after production by a proton-induced nuclear reaction on praseodymium

    International Nuclear Information System (INIS)

    Van der Walt, T.N.; Vermeulen, C.

    2004-01-01

    A method, based on anion exchange chromatography, is presented for the isolation of 139 Ce after production by a proton-induced nuclear reaction on a thick praseodymium target. After bombardment the target is dissolved in nitric acid and 139 Ce oxidised to the Ce(IV) oxidation state with bromic acid. 139 Ce is then separated form the praseodymium by anion exchange chromatography on a Ag MP-1 resin column in a nitric acid - bromic acid mixture. 139 Ce is sorbed onto the resin column and praseodymium eluted with the acid mixture. The bromic acid is washed out of the column with nitric acid and 139 Ce finally eluted with dilute nitric acid containing sulphur dioxide

  19. A study on the development plan and preliminary design of proton accelerator for nuclear application

    Energy Technology Data Exchange (ETDEWEB)

    Eom, Tae Yoon; Choi, B H; Park, C K; Chung, K S. and others

    1997-11-01

    A study on the development plan and preliminary design for the realisation of high current proton accelerator to be used as an essential component for the R and D of accelerator-driven system (ADS) for energy production and transmutation of long-lived radionuclides. Various fields of application of the accelerator such as basic nuclear physics, material science, biology, high energy physics, medicine, etc. were also investigated. From the preliminary design study, 1 GeV (20 mA) - Linac is required for the purposed of transmutation and energy production. Specification of injector, RFQ, CCTL and SL was also suggested. For the case study, a duoplasmatron ion source was designed by KAERI and fabricated by a domestic manufacturer, and the performance was also tested. (author). 71 refs., 61 tabs., 131 figs

  20. Comparison of Flow Injection MS, NMR, and DNA Sequencing: Methods for Identification and Authentication of Black Cohosh (Actaea racemosa)

    Science.gov (United States)

    Flow injection mass spectrometry (FIMS) and proton nuclear magnetic resonance spectrometry (1H-NMR), two metabolic fingerprinting methods, and DNA sequencing were used to identify and authenticate Actaea species. Initially, samples of Actaea racemosa L. from a single source were distinguished from ...

  1. An integral test of FLUKA nuclear models with 160 MeV proton beams in multi-layer Faraday cups

    International Nuclear Information System (INIS)

    Rinaldi, I; Ferrari, A; Mairani, A; Parodi, K; Paganetti, H; Sala, P

    2011-01-01

    Monte Carlo (MC) codes are useful tools to simulate the complex processes of proton beam interactions with matter. In proton therapy, nuclear reactions influence the dose distribution. Therefore, the validation of nuclear models adopted in MC codes is a critical requisite for their use in this field. A simple integral test can be performed using a multi-layer Faraday cup (MLFC). This method allows separation of the nuclear and atomic interaction processes, which are responsible for secondary particle emission and the finite primary proton range, respectively. In this work, the propagation of 160 MeV protons stopping in two MLFCs made of polyethylene and copper has been simulated by the FLUKA MC code. The calculations have been performed with and without secondary electron emission and transport, as well as charge sharing in the dielectric layers. Previous results with other codes neglected those two effects. The impact of this approximation has been investigated and found to be relevant only in the proximity of the Bragg peak. Longitudinal charge distributions computed with FLUKA with both approaches have been compared with experimental data from the literature. Moreover, the contribution of different processes to the measurable signal has been addressed. A thorough analysis of the results has demonstrated that the nuclear and electromagnetic models of FLUKA reproduce the two sets of experimental data reasonably well.

  2. Production of nuclear fragments from the interactions of 24 GeV/c protons in a gold target

    CERN Document Server

    Herz, A J; O'Sullivan, D; Thompson, A

    1976-01-01

    Lexan polycarbonate track detectors have been used to determine the charge and energy spectra of nuclear fragments with Z>or=6 and with kinetic energies as low as approximately=1.0 MeV/nucleon emitted from a thin gold target bombarded with 24 GeV/c protons. (8 refs).

  3. The neutron/proton ratio of squeezed-out nucleons and the high density behavior of the nuclear symmetry energy

    International Nuclear Information System (INIS)

    Yong Gaochan; Li Baoan; Chen Liewen

    2007-01-01

    Within a transport model it is shown that the neutron/proton ratio of squeezed-out nucleons perpendicular to the reaction plane, especially at high transverse momenta, in heavy-ion reactions induced by high energy neutron-rich nuclei can be a useful tool for studying the high density behavior of the nuclear symmetry energy

  4. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

    International Nuclear Information System (INIS)

    Thurber, Kent R.; Tycko, Robert

    2014-01-01

    We report solid state 13 C and 1 H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, 1 H and cross-polarized 13 C NMR signals from 15 N, 13 C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T 1e is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations

  5. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves.

    Science.gov (United States)

    Thurber, Kent R; Tycko, Robert

    2014-05-14

    We report solid state (13)C and (1)H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, (1)H and cross-polarized (13)C NMR signals from (15)N,(13)C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T1e is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations.

  6. Perturbation of nuclear spin polarizations in solid state NMR of nitroxide-doped samples by magic-angle spinning without microwaves

    Energy Technology Data Exchange (ETDEWEB)

    Thurber, Kent R., E-mail: thurberk@niddk.nih.gov; Tycko, Robert [Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892-0520 (United States)

    2014-05-14

    We report solid state {sup 13}C and {sup 1}H nuclear magnetic resonance (NMR) experiments with magic-angle spinning (MAS) on frozen solutions containing nitroxide-based paramagnetic dopants that indicate significant perturbations of nuclear spin polarizations without microwave irradiation. At temperatures near 25 K, {sup 1}H and cross-polarized {sup 13}C NMR signals from {sup 15}N,{sup 13}C-labeled L-alanine in trinitroxide-doped glycerol/water are reduced by factors as large as six compared to signals from samples without nitroxide doping. Without MAS or at temperatures near 100 K, differences between signals with and without nitroxide doping are much smaller. We attribute most of the reduction of NMR signals under MAS near 25 K to nuclear spin depolarization through the cross-effect dynamic nuclear polarization mechanism, in which three-spin flips drive nuclear polarizations toward equilibrium with spin polarization differences between electron pairs. When T{sub 1e} is sufficiently long relative to the MAS rotation period, the distribution of electron spin polarization across the nitroxide electron paramagnetic resonance lineshape can be very different from the corresponding distribution in a static sample at thermal equilibrium, leading to the observed effects. We describe three-spin and 3000-spin calculations that qualitatively reproduce the experimental observations.

  7. A Preliminary Urinary Metabolomics Study of Sprague-Dawley Rats after Short-term Ketamine Administration by Proton Nuclear Magnetic Resonance Spectroscopy

    Directory of Open Access Journals (Sweden)

    Xiang Lu

    2016-01-01

    Full Text Available Drug abuse has become a global problem. The mass spectrometry-based metabolic consequences of ketamine administration in anesthesia and therapy have been well studied, but to the best of our knowledge, metabolomic studies of ketamine abuse based on nuclear magnetic resonance (NMR spectroscopy are still lacking. In this study, twenty Sprague–Dawley rats were randomly assigned into two groups: a control group (n = 10 and a ketamine group (n = 10. The animals in the ketamine group received intraperitoneal injections of ketamine twice daily at 12-h intervals at progressively increasing doses over a period of 9 days, while the control group received an equal volume of saline. The urine samples were collected for 24 h at days 0, 1, 3, 5, 7, and 9 for the metabolomics study. The metabolic changes in urine after short-term ketamine administration were analyzed by proton NMR coupled with multivariate statistical analysis. The results indicated that short-term ketamine exposure led to significant alterations of the metabolites in the urine of the rats. Specifically, 1,3,7-trimethyluric acid, 1,3-dimethyluric acid, acetoacetic acid, acetylglycine, creatine, sarcosine, dimethylglycine, glycine, and theobromine were significantly increased in the urine. Significant changes were also found in metabolites related to antioxidant and energy metabolism, including acetoacetic acid, succinate, 1,3,7-trimethyluric acid, 1,3-dimethyluric acid, creatine, and taurine. Our findings indicated that short-term ketamine administration leads to disorder of energy metabolism and oxidative stress. In addition, the modified metabolites identified could serve as the new biological markers and potential biological indices reflecting the underlying mechanism of ketamine abuse.

  8. Proton nuclear magnetic resonance and spectrophotometric studies of nickel(II)-iron(II) hybrid hemoglobins

    International Nuclear Information System (INIS)

    Shibayama, N.; Inubushi, T.; Morimoto, H.; Yonetani, T.

    1987-01-01

    Ni(II)-Fe(II) hybrid hemoglobins, α(Fe) 2 β(Ni) 2 and α(Ni) 2 β(Fe) 2 , have been characterized by proton nuclear magnetic resonance with Ni(II) protoporphyrin IX (Ni-PP) incorporated in apoprotein, which serves as a permanent deoxyheme. α(Fe) 2 β(Ni) 2 , α(Ni) 2 β(Fe) 2 , and NiHb commonly show exchangeable proton resonances at 11 and 14 ppm, due to hydrogen-bonded protons in a deoxy-like structure. Upon binding of carbon monoxide (CO) to α(Fe) 2 β(Ni) 2 , these resonances disappear at pH 6.5 to pH 8.5. On the other hand, the complementary hybrid α(Ni) 2 β(Fe-CO) 2 showed the 11 and 14 ppm resonances at low pH. Upon raising pH, the intensities of both resonances are reduced, although these changes are not synchronized. Electronic absorption spectra and hyperfine-shifted proton resonances indicate that the ligation of CO in the β(Fe) subunits induced changes in the coordination and spin states of Ni-PP in the α subunits. In a deoxy-like structure, the coordination of Ni-PP in the α subunits is predominantly in a low-spin (S = 0) four-coordination state, whereas in an oxy-like structure the contribution of a high-spin (S = 1) five-coordination state markedly increased. Ni-PP in the β subunits always takes a high-spin five-coordination state regardless of solution conditions and the state of ligation in the partner α(Fe) subunits. In the β(Ni) subunits, a significant downfield shift of the proximal histidyl N/sub δ/H resonance and a change in the absorption spectrum of Ni-PP were detected, upon changing the quaternary structure of the hybrid. The chemical shifts were analyzed in terms of the E11-Val methyls vs. the porphyrin rings in hybrid Hbs

  9. Structure of Lipid Nanoparticles Containing siRNA or mRNA by Dynamic Nuclear Polarization-Enhanced NMR Spectroscopy.

    Science.gov (United States)

    Viger-Gravel, Jasmine; Schantz, Anna; Pinon, Arthur C; Rossini, Aaron J; Schantz, Staffan; Emsley, Lyndon

    2018-02-22

    Here, we show how dynamic nuclear polarization (DNP) NMR spectroscopy experiments permit the atomic level structural characterization of loaded and empty lipid nanoparticles (LNPs). The LNPs used here were synthesized by the microfluidic mixing technique and are composed of ionizable cationic lipid (DLin-MC3-DMA), a phospholipid (distearoylphosphatidylcholine, DSPC), cholesterol, and poly(ethylene glycol) (PEG) (dimyristoyl phosphatidyl ethanolamine (DMPE)-PEG 2000), as well as encapsulated cargoes that are either phosphorothioated siRNA (50 or 100%) or mRNA. We show that LNPs form physically stable complexes with bioactive drug siRNA for a period of 94 days. Relayed DNP experiments are performed to study 1 H- 1 H spin diffusion and to determine the spatial location of the various components of the LNP by studying the average enhancement factors as a function of polarization time. We observe a striking feature of LNPs in the presence and in the absence of encapsulating siRNA or mRNA by comparing our experimental results to numerical spin-diffusion modeling. We observe that LNPs form a layered structure, and we detect that DSPC and DMPE-PEG 2000 lipids form a surface rich layer in the presence (or absence) of the cargoes and that the cholesterol and ionizable cationic lipid are embedded in the core. Furthermore, relayed DNP 31 P solid-state NMR experiments allow the location of the cargo encapsulated in the LNPs to be determined. On the basis of the results, we propose a new structural model for the LNPs that features a homogeneous core with a tendency for layering of DSPC and DMPE-PEG at the surface.

  10. Characterisation by nuclear magnetic resonance of the β catalytic subunit of the chloroplastic coupling factor

    International Nuclear Information System (INIS)

    Andre, Francois

    1986-09-01

    This academic work addressed the use of nuclear magnetic resonance (NMR) for the structural and dynamic study of the catalytic sub-unit of the extrinsic section of a membrane complex, the chloroplastic H+-ATPase. This work included the development of a protocol of preparation and quantitative purification of β subunits isolated from the CF1 for the elaboration of a concentrated sample for NMR, and then the study of the β subunit by using proton NMR

  11. NMR spectrometric assay for determining enzymatic hydrolysis of β-lactam antibiotics with bacteria in aqueous solution

    International Nuclear Information System (INIS)

    O'hara, K.; Shiomi, Y.; Kono, M.

    1984-01-01

    An application of a nuclear magnetic resonance (NMR) spectrometer for the measurement of β-lactamase activity in clinical material containing bacteria is presented. By means of proton ( 1 H)-NMR, it was easy to measure quantitatively β-lactamase activity in human bacteriuria, without performing any such pretreatment as isolation of bacteria or extraction of crude enzymes and without preparing special reagents for the detection. This is the first report on the application of 1 H-NMR analysis of structural changes for determining hydrolysis of β-lactam antibiotics with β-lactamase-producing bacteria in aqueous solution. (Auth.)

  12. Magnetic dipole moment of the doubly closed-shell plus one proton nucleus $^{49}$Sc

    CERN Multimedia

    Gaulard, C V; Walters, W; Nishimura, K; Muto, S; Bingham, C R

    It is proposed to measure the magnetic moment of $^{49}$Sc by the Nuclear Magnetic Resonance on Oriented Nuclei (NMR-ON) method using the NICOLE on-line nuclear orientation facility. $^{49}$Sc is the neutron rich, doubly closed-shell, nucleus $^{48}$Ca plus one proton. Results will be used to deduce the effective g-factors in the $^{48}$Ca region with reference to nuclear structure and meson exchange current effects.

  13. 1H MAS NMR (magic-angle spinning nuclear magnetic resonance) techniques for the quantitative determination of hydrogen types in solid catalysts and supports.

    Science.gov (United States)

    Kennedy, Gordon J; Afeworki, Mobae; Calabro, David C; Chase, Clarence E; Smiley, Randolph J

    2004-06-01

    Distinct hydrogen species are present in important inorganic solids such as zeolites, silicoaluminophosphates (SAPOs), mesoporous materials, amorphous silicas, and aluminas. These H species include hydrogens associated with acidic sites such as Al(OH)Si, non-framework aluminum sites, silanols, and surface functionalities. Direct and quantitative methodology to identify, measure, and monitor these hydrogen species are key to monitoring catalyst activity, optimizing synthesis conditions, tracking post-synthesis structural modifications, and in the preparation of novel catalytic materials. Many workers have developed several techniques to address these issues, including 1H MAS NMR (magic-angle spinning nuclear magnetic resonance). 1H MAS NMR offers many potential advantages over other techniques, but care is needed in recognizing experimental limitations and developing sample handling and NMR methodology to obtain quantitatively reliable data. A simplified approach is described that permits vacuum dehydration of multiple samples simultaneously and directly in the MAS rotor without the need for epoxy, flame sealing, or extensive glovebox use. We have found that careful optimization of important NMR conditions, such as magnetic field homogeneity and magic angle setting are necessary to acquire quantitative, high-resolution spectra that accurately measure the concentrations of the different hydrogen species present. Details of this 1H MAS NMR methodology with representative applications to zeolites, SAPOs, M41S, and silicas as a function of synthesis conditions and post-synthesis treatments (i.e., steaming, thermal dehydroxylation, and functionalization) are presented.

  14. NMR imaging of cell phone radiation absorption in brain tissue

    Science.gov (United States)

    Gultekin, David H.; Moeller, Lothar

    2013-01-01

    A method is described for measuring absorbed electromagnetic energy radiated from cell phone antennae into ex vivo brain tissue. NMR images the 3D thermal dynamics inside ex vivo bovine brain tissue and equivalent gel under exposure to power and irradiation time-varying radio frequency (RF) fields. The absorbed RF energy in brain tissue converts into Joule heat and affects the nuclear magnetic shielding and the Larmor precession. The resultant temperature increase is measured by the resonance frequency shift of hydrogen protons in brain tissue. This proposed application of NMR thermometry offers sufficient spatial and temporal resolution to characterize the hot spots from absorbed cell phone radiation in aqueous media and biological tissues. Specific absorption rate measurements averaged over 1 mg and 10 s in the brain tissue cover the total absorption volume. Reference measurements with fiber optic temperature sensors confirm the accuracy of the NMR thermometry. PMID:23248293

  15. NMR mechanisms in gel dosimetry

    International Nuclear Information System (INIS)

    Schreiner, L J

    2009-01-01

    Nuclear magnetic resonance was critical to the development of gel dosimetry, as it established the potential for three dimensional dosimetry with chemical dosimeter systems through magnetic resonance imaging [1]. In the last two decades MRI has served as the gold standard for imaging, while NMR relaxometry has played an important role in the development and understanding of the behaviour of new gel dosimetry systems. Therefore, an appreciation of the relaxation mechanisms determining the NMR behaviour of irradiated gel dosimeters is important for a full comprehension of a considerable component of the literature on gel dosimetry. A number of excellent papers have presented this important theory, this brief review will highlight some of the salient points made previously [1-5]. The spin relaxation of gel dosimeters (which determines the dose dependence in most conventional MR imaging) is determined principally by the protons on water molecules in the system. These water protons exist in different environments, or groups (see Figure 1): on bulk water, on water hydrating the chemical species that are being modified under irradiation, and on water hydrating the gel matrix used to spatially stabilize the dosimeter (e.g., gelatin, agarose, etc). The spin relaxation depends on the inherent relaxation rate of each spin group, that is, on the relaxation rate which would be observed for the specific group if it were isolated. Also, the different water environments are not isolated from each other, and the observed relaxation rate also depends on the rate of exchange of magnetization between the groups, and on the fraction of protons in each group. In fact, the water exchanges quickly between the environments, so that relaxation is in what is usually termed the fast exchange regime. In the limit of fast exchange, the relaxation of the water protons is well characterized by a single exponential and hence by a single apparent relaxation rate. In irradiated gel dosimeters this

  16. Nuclear interactions for 15 GeV/c protons and pions under random and channeling conditions in germanium single crystals

    CERN Document Server

    Andersen, S K; Fich, O.; Golovchenko, J.A.; Nielsen, Henry; Schiott, H.E.; Uggerhoj, E.; Vraast-Thomsen, C.; Charpak, Georges; Petersen, G.; Sauli, F.; Ponpon, J.P.; Siffert, P.

    1978-01-01

    Strong directional effects for nuclear-reaction probabilities have been observed when 15 GeV/ c protons and pions are incident on a 4.2 mm Ge single crystal. In the random situation, our measurements are in agreement with Glauber's theory of diffraction scattering and with published particle-production data. When protons are incident in an aligned direction, the nuclear-reaction probabilities fall off very drastically but in a way which is in agreement with standard channeling theory; for aligned negative pions where a simple channeling theory is lacking, there is some experimental indication that nuclear-reaction probabilities are enhanced compared to the corresponding random rates, an indication which is supported by detailed computer-simulation studies.

  17. J/psi production in proton-nucleus collisions at ALICE: cold nuclear matter really matters

    CERN Multimedia

    CERN. Geneva

    2013-01-01

    Heavy quarkonia are expected to be sensitive to the properties of strongly interacting matter, at both low and high temperatures. In nucleus-nucleus collisions, a phase transition to a deconfined state of quarks and gluons (Quark-Gluon Plasma) is thought to take place once the temperature of the system exceeds a critical temperature of the order of 150-200 MeV. The deconfined state can induce a suppression of charmonium (due to color screening, dominant at SPS and RHIC energies), which can be overturned at LHC energy by the (re)combination of the large number of free c and cbar quarks, taking place when the system cools down below the critical temperature. Cold nuclear matter also has an influence on heavy quarkonia. Such effects can be studied in proton-nucleus collisions, where no deconfined state is expected to be created. At LHC energy, they mainly include nuclear shadowing, gluon saturation, break-up of the quarkonium states, and parton energy loss in the initial and final state. The study of these eff...

  18. The use of low energy, ion induced nuclear reactions for proton radiotherapy applications

    International Nuclear Information System (INIS)

    Horn, K.M.; Doyle, B.; Segal, M.N.; Adler, R.J.; Glatstein, E.

    1995-01-01

    Medical radiotherapy has traditionally relied upon the use of external photon beams and internally implanted radioisotopes as the chief means of irradiating tumors. However, advances in accelerator technology and the exploitation of novel means of producing radiation may provide useful alternatives to some current modes of medical radiation delivery with reduced total dose to surrounding healthy tissue, reduced expense, or increased treatment accessibility. This paper will briefly overview currently established modes of radiation therapy, techniques still considered experimental but in clinical use, innovative concepts under study that may enable new forms of treatment or enhance existing ones. The potential role of low energy, ion-induced nuclear reactions in radiotherapy applications is examined specifically for the 650 keV d( 3 He,p) 4 He nuclear reaction. This examination will describe the basic physics associated with this reaction's production of 17.4 MeV protons and the processes used to fabricate the necessary materials used in the technique. Calculations of the delivered radiation dose, heat generation, and required exposure times are presented. Experimental data are also presented validating the dose calculations. The design of small, lower cost ion accelerators, as embodied in 'nested'-tandem and radio frequency quadrupole accelerators is examined, as is the potential use of high-output 3 He and deuterium ion sources. Finally, potential clinical applications are discussed in terms of the advantages and disadvantages of this technique with respect to current radiotherapy methods and equipment

  19. The use of low energy, ion induced nuclear reactions for proton radiotherapy applications

    Science.gov (United States)

    Horn, K. M.; Doyle, B.; Segal, M. N.; Hamm, R. W.; Adler, R. J.; Glatstein, E.

    1995-12-01

    Medical radiotherapy has traditionally relied upon the use of external photon beams and internally implanted radioisotopes as the chief means of irradiating tumors. However, advances in accelerator technology and the exploitation of novel means of producing radiation may provide useful alternatives to some current modes of medical radiation delivery — with reduced total dose to surrounding healthy tissue, reduced expense, or increased treatment accessibility. This paper will briefly overview currently established modes of radiation therapy, techniques still considered experimental but in clinical use and innovative concepts under study that may enable new forms of treatment or enhance existing ones. The potential role of low energy, ion-induced nuclear reactions in radiotherapy applications is examined specifically for the 650 keV d( 3He,p) 4 He nuclear reaction. This examination will describe the basic physics associated with this reaction's production of 17.4 MeV protons and the processes used to fabricate the necessary materials used in the technique. Calculations of the delivered radiation dose, heat generation, and required exposure times are presented. Experimental data is also presented validating the dose calculations. The design of small, lower cost ion accelerators, as embodied in "nested"-tandem and radio frequency quadrupole accelerators is examined, as is the potential use of high-output 3He and deuterium ion sources. Finally, potential clinical applications are discussed in terms of the advantages and disadvantages of this technique with respect to current radiotherapy methods and equipment.

  20. Exact boson mappings for nuclear neutron (proton) shell-model algebras having SU(3) subalgebras

    International Nuclear Information System (INIS)

    Bonatsos, D.; Klein, A.

    1986-01-01

    In this paper the commutation relations of the fermion pair operators of identical nucleons coupled to spin zero are given for the general nuclear major shell in LST coupling. The associated Lie algebras are the unitary symplectic algebras Sp(2M). The corresponding multipole subalgebras are the unitary algebras U(M), which possess SU(3) subalgebras. Number conserving exact boson mappings of both the Dyson and hermitian form are given for the nuclear neutron (proton) s--d, p--f, s--d--g, and p--f--h shells, and their group theoretical structure is emphasized. The results are directly applicable in the case of the s--d shell, while in higher shells the experimentally plausible pseudo-SU(3) symmetry makes them applicable. The final purpose of this work is to provide a link between the shell model and the Interacting Boson Model (IBM) in the deformed limit. As already implied in the work of Draayer and Hecht, it is difficult to associate the boson model developed here with the conventional IBM model. The differences between the two approaches (due mainly to the effects of the Pauli principle) as well as their physical implications are extensively discussed

  1. Evaluation of neutron and proton nuclear data of {sup 28}Si for energies up to 200 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Weili [Kyushu Univ., Department of Applied Quantum Physics and Nuclear Engineering, Fukuoka (Japan); Watanabe, Y. [Kyushu Univ., Department of Advanced Energy Engineering Science, Fukuoka (Japan); Sukhovitskii, E. Sh. [Radiation Physics and Chemistry Problems Institute, Minsk-Sosny (Belarus); Iwamoto, O.; Chiba, S. [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2001-03-01

    The neutron and proton nuclear data of {sup 28}Si up to 200 MeV are evaluated for various nuclear engineering applications. The soft rotator model and the coupled-channel method are used to perform a consistent analysis of the collective band structure of {sup 28}Si and nucleon scattering from {sup 28}Si. The GNASH nuclear model code is used for compound and preequilibrium particle emission calculations, where the emission of {sup 3}He is also included. Comparisons show overall good agreement with various experimental data. (author)

  2. Evaluation of neutron and proton nuclear data of 28Si for energies up to 200 MeV

    International Nuclear Information System (INIS)

    Sun, Weili; Watanabe, Y.; Sukhovitskii, E. Sh.; Iwamoto, O.; Chiba, S.

    2001-01-01

    The neutron and proton nuclear data of 28 Si up to 200 MeV are evaluated for various nuclear engineering applications. The soft rotator model and the coupled-channel method are used to perform a consistent analysis of the collective band structure of 28 Si and nucleon scattering from 28 Si. The GNASH nuclear model code is used for compound and preequilibrium particle emission calculations, where the emission of 3 He is also included. Comparisons show overall good agreement with various experimental data. (author)

  3. Proliferating cell nuclear antigen (PCNA interactions in solution studied by NMR.

    Directory of Open Access Journals (Sweden)

    Alfredo De Biasio

    Full Text Available PCNA is an essential factor for DNA replication and repair. It forms a ring shaped structure of 86 kDa by the symmetric association of three identical protomers. The ring encircles the DNA and acts as a docking platform for other proteins, most of them containing the PCNA Interaction Protein sequence (PIP-box. We have used NMR to characterize the interactions of PCNA with several other proteins and fragments in solution. The binding of the PIP-box peptide of the cell cycle inhibitor p21 to PCNA is consistent with the crystal structure of the complex. A shorter p21 peptide binds with reduced affinity but retains most of the molecular recognition determinants. However the binding of the corresponding peptide of the tumor suppressor ING1 is extremely weak, indicating that slight deviations from the consensus PIP-box sequence dramatically reduce the affinity for PCNA, in contrast with a proposed less stringent PIP-box sequence requirement. We could not detect any binding between PCNA and the MCL-1 or the CDK2 protein, reported to interact with PCNA in biochemical assays. This suggests that they do not bind directly to PCNA, or they do but very weakly, with additional unidentified factors stabilizing the interactions in the cell. Backbone dynamics measurements show three PCNA regions with high relative flexibility, including the interdomain connector loop (IDCL and the C-terminus, both of them involved in the interaction with the PIP-box. Our work provides the basis for high resolution studies of direct ligand binding to PCNA in solution.

  4. Nuclear magnetic moment of As-69 from on-line beta-NMR on oriented nuclei

    Czech Academy of Sciences Publication Activity Database

    Golovko, VV.; Kraev, I.; Severijns, N.; Zákoucký, Dalibor; Vénos, Drahoslav; Herzog, P.; Tramm, C.; Srnka, Dušan; Honusek, Milan; Köster, U.; Delaure, B.; Phalet, T.

    2005-01-01

    Roč. 72, č. 6 (2005), 064316 ISSN 0556-2813 R&D Projects: GA ČR GA202/99/0154; GA ČR GA202/02/0848 Institutional research plan: CEZ:AV0Z1048901 Keywords : ISOLDE-CERN * orientation * facility Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 3.610, year: 2005

  5. Proton nuclear magnetic resonance study of the ferrous derivatives of the dimeric and tetrameric hemoglobin from the mollusc Scapharca inaequivalvis

    International Nuclear Information System (INIS)

    Inubushi, Toshiero; Yonetani, Takahashi; Chiancone, E.; Univ. 'La Sapienza', Rome

    1988-01-01

    Proton NMR spectra have been measured for the two hemoglobins from the mollusc Scapharca inaequivalvis: HbI, a homodimer, and HbII, a heterotetramer. These hemoglobins are endowed with a unique subunit assembly, since the heme carrying E and F helices are involved in the major intersubunit contact. In the far-downfield region of hyperfine-shifted resonances the spectra of HbI and HbII in the deoxy state show respectively one (66.7 ppm) and two (67.8 and 63.6 ppm) exchangeable signals of the proximal histidine N/sub delta/H groups, the resonance position being indicative of a significant strain in the iron-imidazole interaction. In the hydrogen-bonded proton region, inter-and intrasubunit hydrogen-bonded proton signals have been detected for both hemoglobins. Deoxy-HbI shows two unique downfied resonances at 11.83 and 11.51 ppm which disappear in the oxygenated state, suggesting that the corresponding hydrogen bonds are iinvolved in the stabilization of the tertiary and/or quaternary structure of the deoxy form. HbII shows even smaller changes in this region upon changes in ligation state. These results therefore provide further proof that, at variance with the vertebrate hemoglobin tetramer, the unique subunit assembly of these proteins is stabilized mainly by hydrophobic interactions

  6. 1H nuclear magnetic resonance studies of sarcoplasmic oxygenation in the red cell-perfused rat heart

    OpenAIRE

    Jelicks, L.A.; Wittenberg, B.A.

    1995-01-01

    The proximal histidine N delta H proton of deoxymyoglobin experiences a large hyperfine shift resulting in its 1H nuclear magnetic resonance (NMR) signal appearing at approximately 76 ppm (at 35 degrees C), downfield of the diamagnetic spectral region. 1H NMR of this proton is used to monitor sarcoplasmic oxygen pressure in isolated perfused rat heart. This method monitors intracellular oxygenation in the whole heart and does not reflect oxygenation in a limited region. The deoxymyoglobin res...

  7. Novel NMR tools to study structure and dynamics of biomembranes.

    Science.gov (United States)

    Gawrisch, Klaus; Eldho, Nadukkudy V; Polozov, Ivan V

    2002-06-01

    Nuclear magnetic resonance (NMR) studies on biomembranes have benefited greatly from introduction of magic angle spinning (MAS) NMR techniques. Improvements in MAS probe technology, combined with the higher magnetic field strength of modern instruments, enables almost liquid-like resolution of lipid resonances. The cross-relaxation rates measured by nuclear Overhauser enhancement spectroscopy (NOESY) provide new insights into conformation and dynamics of lipids with atomic-scale resolution. The data reflect the tremendous motional disorder in the lipid matrix. Transfer of magnetization by spin diffusion along the proton network of lipids is of secondary relevance, even at a long NOESY mixing time of 300 ms. MAS experiments with re-coupling of anisotropic interactions, like the 13C-(1)H dipolar couplings, benefit from the excellent resolution of 13C shifts that enables assignment of the couplings to specific carbon atoms. The traditional 2H NMR experiments on deuterated lipids have higher sensitivity when conducted on oriented samples at higher magnetic field strength. A very large number of NMR parameters from lipid bilayers is now accessible, providing information about conformation and dynamics for every lipid segment. The NMR methods have the sensitivity and resolution to study lipid-protein interaction, lateral lipid organization, and the location of solvents and drugs in the lipid matrix.

  8. Dynamic nuclear-polarization studies of paramagnetic species in solution

    International Nuclear Information System (INIS)

    Glad, W.E.

    1982-07-01

    Dynamic Nuclear Polarization (DNP) was used to measure the electron spin lattice relaxation times, T 1 , of transition metal ions in aqueous solution. Saturation which is induced in the electron spin system is transferred to the solvent proton spins by dipole-dipole interactions. The change in the polarization of the proton spins is much larger than it is in the electron spins. The change in proton polarization is easily measured by proton Nuclear Magnetic Resonance (NMR). In one experimental arrangement the sample solution was continuously flowed through a microwave cavity to the NMR coil. The NMR was observed with a continuous wave NMR spectrometer. In a second arrangement the whole sample tube was moved from within the microwave cavity to the NMR coil in less than 40 ms by a blast of compressed air. The NMR was then observed with a pulse-Fourier-transform spectrometer. With the second arrangement a mean-square microwave magnetic field at the sample of more than 10 G 2 is obtainable with 14 W of microwave power. Measurements of DNP at 9 GHz were made on aqueous solutions of VO 2+ , Mn 2+ , Cr(CN) 6 3- , Cu 2+ and Cu(ethylenediamine) 2 (H 2 0) 2 2+ ions from 3 to 60 0 C. It was also possible to observe DNP on resolved proton resonances from mixed water-acetonitrile solutions of VO 2+ and Cr(CN) 6 3- ions

  9. In vivo NMR imaging of sodium-23 in the human head.

    Science.gov (United States)

    Hilal, S K; Maudsley, A A; Ra, J B; Simon, H E; Roschmann, P; Wittekoek, S; Cho, Z H; Mun, S K

    1985-01-01

    We report the first clinical nuclear magnetic resonance (NMR) images of cerebral sodium distribution in normal volunteers and in patients with a variety of pathological lesions. We have used a 1.5 T NMR magnet system. When compared with proton distribution, sodium shows a greater variation in its concentration from tissue to tissue and from normal to pathological conditions. Image contrast calculated on the basis of sodium concentration is 7 to 18 times greater than that of proton spin density. Normal images emphasize the extracellular compartments. In the clinical studies, areas of recent or old cerebral infarction and tumors show a pronounced increase of sodium content (300-400%). Actual measurements of image density values indicate that there is probably a further accentuation of the contrast by the increased "NMR visibility" of sodium in infarcted tissue. Sodium imaging may prove to be a more sensitive means for early detection of some brain disorders than other imaging methods.

  10. 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

  11. System for measuring the proton polarization in a polarized target

    International Nuclear Information System (INIS)

    Karnaukhov, I.M.; Lukhanin, A.A.; Telegin, Yu.N.; Trotsenko, V.I.; Chechetenko, V.F.

    1984-01-01

    The system for measuring the proton polarization in a polarized target representing the high-sensitivity nuclear magnetic resonance (NMR) is described Q-meter with series connection and a circuit for measuring system resonance characteristic is used for NMR-absorption signal recording. Measuring coil is produced of a strip conductor in order to obtain uniform system sensitivity to polarization state in all target volume and improve signal-to-noise ratio. Polarization measuring system operates ion-line with the M-6000 computer. The total measuring error for the value of free proton polarization in target taking into account the error caused by local depolarization of working substance under irradiation by high-intense photon beam is <= 6%. Long-term application of the described system for measuring the proton polarization in the LUEh-20000 accelerator target used in the pion photoproduction experiments has demonstrated its high reliability

  12. Diagnostic medical imaging systems. X-ray radiography and angiography, computerized tomography, nuclear medicine, NMR imaging, sonography, integrated image information systems. 3. rev. and enl. ed.

    International Nuclear Information System (INIS)

    Morneburg, H.

    1995-01-01

    This third edition is based on major review and updating work. Many recent developments have been included, as for instance novel systems for fluoroscopy and mammography, spiral CT and electron beam CT, nuclear medical tomography ( SPECT and PET), novel techniques for fast NMR imaging, spectral and colour coded duplex sonography, as well as a new chapter on integrated image information systems, including network installations. (orig.) [de

  13. The role of non-elastic nuclear processes for intermediate-energy protons in silicon targets

    Energy Technology Data Exchange (ETDEWEB)

    Hormaza, Joel Mesa, E-mail: jmesa@ibb.unesp.br [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Botucatu, SP (Brazil); Garcia, Cesar E., E-mail: cgarcia@instec.cu [Instituto Superior de Tecnologias y Ciencias Aplicadas (InSTEC), Havana (Cuba); Arruda Neto, Joao D.T.; Rodrigues, Tulio E., E-mail: arruda@if.usp.br, E-mail: tulio@if.usp.br [Universidade de Sao Paulo (USP), Sao Paulo, SP (Brazil). Instituto de Fisica; Schelin, Hugo R.; Denyak, Valery, E-mail: schelin@utfpr.edu.br, E-mail: denyak@gmail.com [Instituto de Pesquisa Pele Pequeno Principe, Curitiba, PR (Brazil); Paschuck, Sergei A.; Evseev, Ivan, E-mail: sergei@utfpr.edu.br, E-mail: evseev@utfpr.edu.br [Universidade Tecnologica Federal do Parana (UTFPR), Curitiba, PR (Brazil)

    2013-07-01

    The transportation of energetic ions in bulk matter is of direct interest in several areas including shielding against ions originating from either space radiations or terrestrial accelerators, cosmic ray propagation studies in galactic medium, or radiobiological effects resulting from the work place or clinical exposures. For carcinogenesis, terrestrial radiation therapy, and radiobiological research, knowledge of beam composition and interactions is necessary to properly evaluate the effects on human and animal tissues. For the proper assessment of radiation exposures both reliable transport codes and accurate input parameters are needed. In the last years efforts have been increasing in order to develop more effective models to describe and predict the damages induced by radiation in electronic devices. In this sense, the interaction of protons with those devices, particularly which operate in space, is a topic of paramount importance, mainly because although the majority of them are made with silicon, experimental data on p+Si nuclear processes is very sparse. In this work we have used a new quite sophisticated Monte Carlo multicollisional intranuclear cascade (MCMC) code for pre-equilibrium emission, plus de-excitation of residual nucleus by two ways: evaporation of particles (mainly nucleons, but also composites) and possibly fragmentation/fission in the case of heavy residues, in order to study some observable of nuclear interaction of protons between 100-200 MeV in a {sup 28}Si target. The code has been developed with very recent improvements that take into account Pauli blocking effects in a novel and more precise way, as well as a more rigorous energy balance, an energy stopping time criterion for pre-equilibrium emission and the inclusion of deuteron, triton and 3He emissions in the evaporation step, which eventually concurs with fragmentation/break-up stage. The fragment mass distributions, as well as the multiplicities and the spectra of secondary

  14. The role of non-elastic nuclear processes for intermediate-energy protons in silicon targets

    International Nuclear Information System (INIS)

    Hormaza, Joel Mesa; Garcia, Cesar E.; Arruda Neto, Joao D.T.; Rodrigues, Tulio E.; Paschuck, Sergei A.; Evseev, Ivan

    2013-01-01

    The transportation of energetic ions in bulk matter is of direct interest in several areas including shielding against ions originating from either space radiations or terrestrial accelerators, cosmic ray propagation studies in galactic medium, or radiobiological effects resulting from the work place or clinical exposures. For carcinogenesis, terrestrial radiation therapy, and radiobiological research, knowledge of beam composition and interactions is necessary to properly evaluate the effects on human and animal tissues. For the proper assessment of radiation exposures both reliable transport codes and accurate input parameters are needed. In the last years efforts have been increasing in order to develop more effective models to describe and predict the damages induced by radiation in electronic devices. In this sense, the interaction of protons with those devices, particularly which operate in space, is a topic of paramount importance, mainly because although the majority of them are made with silicon, experimental data on p+Si nuclear processes is very sparse. In this work we have used a new quite sophisticated Monte Carlo multicollisional intranuclear cascade (MCMC) code for pre-equilibrium emission, plus de-excitation of residual nucleus by two ways: evaporation of particles (mainly nucleons, but also composites) and possibly fragmentation/fission in the case of heavy residues, in order to study some observable of nuclear interaction of protons between 100-200 MeV in a 28 Si target. The code has been developed with very recent improvements that take into account Pauli blocking effects in a novel and more precise way, as well as a more rigorous energy balance, an energy stopping time criterion for pre-equilibrium emission and the inclusion of deuteron, triton and 3He emissions in the evaporation step, which eventually concurs with fragmentation/break-up stage. The fragment mass distributions, as well as the multiplicities and the spectra of secondary particles

  15. Nuclear orientation and NMR/ON of sup(205,207)Po

    International Nuclear Information System (INIS)

    Herzog, P.; Walitzki, H.; Freitag, K.; Hildebrand, H.; Schloesser, K.

    1983-01-01

    sup(205,207)Po have been implanted with an isotope separator on-line into cold host matrices of Fe, Ni, Zn and Be. Nuclear magnetic resonance of oriented 207 Po has been observed in Fe and Ni, of 205 Po in Fe. From the dependence of the resonance frequency on external magnetic field the g-factor of 207 Po was derived. Using this value the magnetic hyperfine fields of Po in Fe and Ni were obtained. From the temperature dependence of the anisotropies of #betta#-lines in the decay of sup(205,207)Po the multipole mixing of several transitions was derived. The electric interaction frequencies #betta#sub(Q)=eQVsub(zz)/h in the hosts Zn and Be were measured. (orig./WL)

  16. 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...

  17. Proton nuclear magnetic resonance study on the barrier function of pig corneal epithelium and endothelium

    International Nuclear Information System (INIS)

    Yokoi, Norihiko; Kinoshita, Shigeru; Morimoto, Taketoshi; Yoshizaki, Kazuo.

    1995-01-01

    Using gadolinium diethylenetriaminepentaacetic acid (Gd-DTPA) as a tracer, the barrier function of the corneal epithelium and endothelium was evaluated by proton nuclear magnetic resonance. Whole pig eyes and cornea excised with scleral rim, which had been incubated in dextran-added Gd-DTPA solution, were subjected to T 1 relaxation measurement and magnetic resonance imaging (MRI). After incubation, the T 1 relaxation rate (1/T 1 ) of the excised cornea increased to a steady value, whereas that of the cornea from the whole eye increased only slightly. These results indicated that the increase in the T 1 relaxation rate of the excised cornea was attributable to Gd-DTPA penetration from the corneal endothelium and that the corneal epithelium exhibited a strong barrier function against Gd-DTPA entry. The MRI study also confirmed the strong barrier, enhanced signals being detected within the aqueous fluid in the T 1 -weighted image only when the corneal epithelium was abraded. Since Gd-DTPA scarcely penetrates the intact corneal epithelium, Gd-DTPA-enhanced MRI shows potential as a quantitative tracer in evaluating epithelial barrier disruption. (author)

  18. Effects of mutation on the downfield proton nuclear magnetic resonance spectrum of the 5S RNA of Escherichia coli

    International Nuclear Information System (INIS)

    Gewirth, D.T.; Moore, P.B.

    1987-01-01

    The imino proton spectra of several mutants of the 5S RNA of Escherichia coli are compared with that of the wild type. Three of the variants discussed are point mutations, and the fourth is a deletion mutant lacking bases 11-69 of the parent sequence, all obtained by site-directed mutagenesis techniques. The spectroscopic effects of mutation are limited in all cases, and the differences between normal and mutant spectra can be used to make or confirm the assignments of resonances. Several new assignments in the 5S spectrum are reported. Spectroscopic differences due to sequence differences permit the products of single genes within the 5S gene family to be distinguished and their fates followed by NMR

  19. Recent trends on NMR imaging in UK and USA

    Energy Technology Data Exchange (ETDEWEB)

    Endo, Masahiro [National Inst. of Radiological Sciences, Chiba (Japan)

    1981-12-01

    The development of nuclear magnetic resonance (NMR) by major research centers and manufacturers is reviewed. The spin warp method is used at Aberdeen University, and the T1 images of esophageal cancer and hepatic metastasis obtained by this method are shown. The Moore group at Nottingham University developed an instrument to scan the head region, and it produces spatial resolution comparable to x-ray computed tomography. The transverse image of the thorax obtained by the QED-80 developed by FONAR (U.S.A.) is shown. It uses field focusing NMR, and can measure spin density, T1, T2 and NMR spectrum, but its precision is slightly lowered because fewer proton spins are activated. These methods all measure the proton distribution in vivo, but with the TMR developed by Oxford Research Co. (U.K.) high resolution spectra of phosphorus 31 compounds can be obtained. The NMR spectra obtained for the phosphorus compounds in the muscle is shown. The rate of the phosphorus compounds such as ATP, ADP creatine phosphate and inorganic phosphate are markedly changed by exercise or depending on the blood flow.

  20. Shale characteristics impact on Nuclear Magnetic Resonance (NMR fluid typing methods and correlations

    Directory of Open Access Journals (Sweden)

    Mohamed Mehana

    2016-06-01

    Full Text Available The development of shale reservoirs has brought a paradigm shift in the worldwide energy equation. This entails developing robust techniques to properly evaluate and unlock the potential of those reservoirs. The application of Nuclear Magnetic Resonance techniques in fluid typing and properties estimation is well-developed in conventional reservoirs. However, Shale reservoirs characteristics like pore size, organic matter, clay content, wettability, adsorption, and mineralogy would limit the applicability of the used interpretation methods and correlation. Some of these limitations include the inapplicability of the controlling equations that were derived assuming fast relaxation regime, the overlap of different fluids peaks and the lack of robust correlation to estimate fluid properties in shale. This study presents a state-of-the-art review of the main contributions presented on fluid typing methods and correlations in both experimental and theoretical side. The study involves Dual Tw, Dual Te, and doping agent's application, T1-T2, D-T2 and T2sec vs. T1/T2 methods. In addition, fluid properties estimation such as density, viscosity and the gas-oil ratio is discussed. This study investigates the applicability of these methods along with a study of the current fluid properties correlations and their limitations. Moreover, it recommends the appropriate method and correlation which are capable of tackling shale heterogeneity.

  1. Advances in compact proton spectrometers for inertial-confinement fusion and plasma nuclear science.

    Science.gov (United States)

    Seguin, F H; Sinenian, N; Rosenberg, M; Zylstra, A; Manuel, M J-E; Sio, H; Waugh, C; Rinderknecht, H G; Johnson, M Gatu; Frenje, J; Li, C K; Petrasso, R; Sangster, T C; Roberts, S

    2012-10-01

    Compact wedge-range-filter proton spectrometers cover proton energies ∼3-20 MeV. They have been used at the OMEGA laser facility for more than a decade for measuring spectra of primary D(3)He protons in D(3)He implosions, secondary D(3)He protons in DD implosions, and ablator protons in DT implosions; they are now being used also at the National Ignition Facility. The spectra are used to determine proton yields, shell areal density at shock-bang time and compression-bang time, fuel areal density, and implosion symmetry. There have been changes in fabrication and in analysis algorithms, resulting in a wider energy range, better accuracy and precision, and better robustness for survivability with indirect-drive inertial-confinement-fusion experiments.

  2. 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.)

  3. NMR spectroscopy study of agar-based polymers electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Mattos, R.I.; Tambelli, C.E. [Universidade de Sao Paulo (USP), Pirassununga, SP (Brazil). Fac. de Zootecnia e Engenharia de Alimentos; Raphael, E. [Universidade Federal de Sao Joao del-Rey (UFSJ), MG (Brazil). Dept. de Ciencias Naturais; Silva, I.D.A.; Magon, C.J.; Donoso, J.P. [Universidade de Sao Paulo (IFSC/USP), Sao Carlos, SP (Brazil). Inst. de Fisica

    2012-07-01

    Full text: This communication presents the results of preparation and characterization of transparent films obtained from agar and acetic acid. The films were characterized by electrochemical impedance spectroscopy (EIS) and nuclear magnetic resonance (NMR). The film formed by agar (Sigma Aldrich) was dispersed in water and kept under stirring and heating at 100 deg C. Next, glycerol, formaldehyde and different quantities of acetic acid (25 and 50 wt%) were added to this solution. The obtained solution was placed on a glass plate and left to dry for 48 hours in oven at 50 deg C to obtain the films, which were kept under vacuum before characterization. The ionic conductivity of the films display an Arrhenius behavior with activation energy E{sub a} = 78 (25 wt% of acetic acid) and E{sub a} = 87 kJ/mol (50 wt% of acetic acid). The conductivity values were 3:0 X 10{sup -6} and 1:2 X 10{sup -4} S/cm at room temperature and 4:4 X 10{sup -4} and 1:5 X 10{sup -3}S/cm at 70 deg C, for the 25 and 50 wt% of acetic acid respectively. To investigate the mechanism of protonic conduction in the polymer proton conductor proton NMR measurements were performed in the temperature range 200-370 K. The {sup 1}H-NMR results exhibit the qualitative feature associated with the proton mobility, namely the presence of well defined {sup 1}H spin-lattice relaxation maxima at 300 K. Activation energy of the order of 40 kJ/mol was obtained from the {sup 1}H-NMR line narrowing data. The ionic conductivity of the film combined with their transparency, flexibility, homogeneity and good adhesion to the glasses or metals indicate that agar-based SPEs are promising materials for used on optoelectronic applications. (author)

  4. Lanthanide paramagnetic probes for NMR spectroscopic studies of fast molecular conformational dynamics and temperature control. Effective six-site proton exchange in 18-crown-6 by exchange spectroscopy.

    Science.gov (United States)

    Babailov, Sergey P

    2012-02-06

    (1)H and (13)C NMR measurements are reported for the CDCl(3) and CD(2)Cl(2) solutions of [La(18-crown-6)(NO(3))(3)] (I), [Pr(18-crown-6) (NO(3))(3)] (II), [Ce(18-crown-6)(NO(3))(3)] (III), and [Nd(18-crown-6)(NO(3))(3)] (IV) complexes. Temperature dependencies of the (1)H NMR spectra of paramagnetic II-IV have been analyzed using the dynamic NMR (DNMR) methods for six-site exchange. Two types of conformational dynamic processes were identified (the first one is conditioned by interconversion of complex enantiomeric forms and pseudorotation of a macrocycle molecule upon the C(2) symmetry axis; the second one is conditioned by macrocycle molecule inversion). Application of exchange spectroscopy (2D-EXSY) of DNMR for investigation of this dynamic system (II-IV) simplifies the assignment of the NMR signals and represents the first experimental study of multisite exchange. In the present work, the methodology of paramagnetic 4f (Ce, Pr, and Nd) probe applications for the study of free-energy, enthalpy, and entropy changes in chemical exchange processes, as well as the advantages of this method in a comparison with DNMR studies of diamagnetic substances, is discussed. In particular, as a result of paramagnetic chemical shifts in 4f complexes, the range of measurable rate constants expands considerably compared to the analogous range in diamagnetic compounds. Coordination compounds investigated in the paper represent new types of thermometric NMR sensors and lanthanide paramagnetic probes for in situ temperature control in solution.

  5. Effect of free-particle collisions in high energy proton and pion-induced nuclear reactions

    International Nuclear Information System (INIS)

    Jacob, N.P. Jr.

    1975-07-01

    The effect of free-particle collisions in simple ''knockout'' reactions of the form (a,aN) and in more complex nuclear reactions of the form (a,X) was investigated by using protons and pions. Cross sections for the 48 Ti(p,2p) 47 Sc and the 74 Ge(p,2p) 73 Ga reactions were measured from 0.3 to 4.6 GeV incident energy. The results indicate a rise in (p,2p) cross section for each reaction of about (25 +- 3) percent between the energies 0.3 and 1.0 GeV, and are correlated to a large increase in the total free-particle pp scattering cross sections over the same energy region. Results are compared to previous (p,2p) excitation functions in the GeV energy region and to (p,2p) cross section calculations based on a Monte Carlo intranuclear cascade-evaporation model. Cross section measurements for (π/sup +-/, πN) and other more complex pion-induced spallation reactions were measured for the light target nuclei 14 N, 16 O, and 19 F from 45 to 550 MeV incident pion energy. These measurements indicate a broad peak in the excitation functions for both (π,πN) and (π,X) reactions near 180 MeV incident energy. This corresponds to the large resonances observed in the free-particle π + p and π - p cross sections at the same energy. Striking differences in (π,πN) cross section magnitudes are observed among the light nuclei targets. The experimental cross section ratio sigma(π - ,π - n)/sigma(π + ,πN) at 180 MeV is 1.7 +- 0.2 for all three targets. The experimental results are compared to previous pion and analogous proton-induced reactions, to Monte Carlo intranuclear cascade-evaporation calculations, and to a semi-classical nucleon charge exchange model. (108 references) (auth)

  6. Applications of solid-state Nuclear Magnetic Resonance (NMR) in studies of Portland cements-based materials

    DEFF Research Database (Denmark)

    Skibsted, Jørgen; Andersen, Morten Daugaard; Jakobsen, Hans Jørgen

    2007-01-01

    Solid-state NMR spectroscopy represents an important research tool in the characterization of a range of structural properties for cement-based materials. Different approaches of the technique can be used to obtain information on hydration kinetics, mobile and bound water, porosity, and local...... atomic structures. After a short introduction to these NMR techniques, it is exemplified how magic-angle spinning (MAS) NMR can provide quantitative and structural information about specific phases in anhydrous and hydrated Portland cements with main emphasis on the incorporation of Al3+ ions...

  7. Nuclear magnetic resonance

    International Nuclear Information System (INIS)

    Cremin, B.J.

    1981-01-01

    Recent advances in diagnostic imaging, have been the medical application of nuclear magnetic resonance (NMR). It's been used to study the structure of various compounds in chemistry and physics, and in the mid-1970 to produce images of rabbits and eventually of the human hand and head. The images are produced by making use of the nuclear magnetization of the hydrogen ion, or proton, that is present in biological material to record the density distribution of protons in cellular water and lipids. An exploration of the end-results of complicated free induction decay signals, that have been digitized and frequency-analysed by mathematical computerized techniques to produce an image of tissue density, is given. At present NMR produces images comparable to those of early computed tomography

  8. Alteration of the magnitude of the proton magnetic moment in nuclear magnetons in connection with the changes in the atomic mass values

    Energy Technology Data Exchange (ETDEWEB)

    Mamyrin, B.A.; Aruev, N.N.; Alekseenko, S.A.

    1983-06-01

    In connection with the revision of the table values of the atomic masses and the forthcoming coordination of the values of the fundamental physical constants, the result of measurement of the proton magnetic moment in nuclear Magnetons obtained in 1971 is re-examined by taking into account recent data. With the atomic masses recognized in 1982 the proton magnetic moment expressed in nuclear magnetons without a correction for diamagnetic screening of the proton in a water molecule is found to be ..mu..sub(p)'/..mu..sub(n)=2.7927729+-0.0000012 (4.3x10/sup -5/%).

  9. The effect of divalent ions on the elasticity and pore collapse of chalk evaluated from compressional wave velocity and low-field Nuclear Magnetic Resonance (NMR)

    DEFF Research Database (Denmark)

    Katika, Konstantina; Addassi, Mouadh; Alam, Mohammad Monzurul

    2015-01-01

    The effects of divalent ions on the elasticity and the pore collapse of chalk were studied through rock-mechanical testing and low-field Nuclear Magnetic Resonance (NMR) measurements. Chalk samples saturated with deionized water and brines containing sodium, magnesium, calcium and sulfate ions were...... subjected to petrophysical experiments, rock mechanical testing and low-field NMR spectroscopy. Petrophysical characterization involving ultrasonic elastic wave velocities in unconfined conditions, porosity and permeability measurements, specific surface and carbonate content determination and backscatter...... electron microscopy of the materials were conducted prior to the experiments. The iso-frame model was used to predict the bulk moduli in dry and saturated conditions from the compressional modulus of water-saturated rocks. The effective stress coefficient, as introduced by Biot, was also determined from...

  10. High-performance liquid chromatography on-line coupled to high-field NMR and mass spectrometry for structure elucidation of constituents of Hypericum perforatum L

    DEFF Research Database (Denmark)

    Hansen, S. H.; Jensen, A. G.; Cornett, Claus

    1999-01-01

    The on-line separation and structure elucidation of naphthodianthrones, flavonoids, and other constituents of an extract from Hypericum perforatum L, using high performance liquid chromatography (HPLC) coupled on-line with ultraviolet-visible, nuclear magnetic resonance (NMR), and mass spectrometry...... (MS) is described. A conventional reversed-phase HPLC system using ammonium acetate as the buffer substance in the eluent tvas used, and proton NMR spectra were obtained on a 500 MHz NMR instrument. The MS and MS/MS analyses were performed using negative electrospray ionization, In the present study...

  11. Proton nuclear magnetic resonance study of water + t-butyl alcohol ...

    African Journals Online (AJOL)

    The water proton resonance initially shifts to higher frequencies (low fields) as the cosolvent is added to water, and the shift to higher frequency is strongly temperature dependent, the effect being greatly enhanced at lower temperatures. As the proportion of cosolvent increases the hydroxyl proton signals in the water + ...

  12. 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

  13. Detection of the sulfhydryl groups in proteins with slow hydrogen exchange rates and determination of their proton/deuteron fractionation factors using the deuterium-induced effects on the 13C(beta) NMR signals.

    Science.gov (United States)

    Takeda, Mitsuhiro; Jee, JunGoo; Terauchi, Tsutomu; Kainosho, Masatsune

    2010-05-05

    A method for identifying cysteine (Cys) residues with sulfhydryl (SH) groups exhibiting slow hydrogen exchange rates has been developed for proteins in aqueous media. The method utilizes the isotope shifts of the C(beta) chemical shifts induced by the deuteration of the SH groups. The 18.2 kDa E. coli peptidyl prolyl cis-trans isomerase b (EPPIb), which was selectively labeled with [3-(13)C;3,3-(2)H(2)]Cys, showed much narrower line widths for the (13)C(beta) NMR signals, as compared to those of the proteins labeled with either [3-(13)C]Cys or (3R)-[3-(13)C;3-(2)H]Cys. The (13)C(beta) signals of the two Cys residues of EPPIb, i.e. Cys-31 and Cys-121, labeled with [3-(13)C;3,3-(2)H(2)]Cys, split into four signals in H(2)O/D(2)O (1:1) at 40 degrees C and pH 7.5, indicating that the exchange rates of the side-chain SH's and the backbone amides are too slow to average the chemical shift differences of the (13)C(beta) signals, due to the two- and three-bond isotope shifts. By virtue of the well-separated signals, the proton/deuteron fractional factors for both the SH and amide groups of the two Cys residues in EPPIb could be directly determined, as approximately 0.4-0.5 for [SD]/[SH] and 0.9-1.0 for [ND]/[NH], by the relative intensities of the NMR signals for the isotopomers. The proton NOE's of the two slowly exchanging SH's were clearly identified in the NOESY spectra and were useful for the determining the local structure of EPPIb around the Cys residues.

  14. Probing the limit of nuclear existence: Proton emission from 159Re

    International Nuclear Information System (INIS)

    Joss, D.T.; Darby, I.G.; Page, R.D.; Uusitalo, J.; Eeckhaudt, S.; Grahn, T.; Greenlees, P.T.; Jones, P.M.; Julin, R.; Juutinen, S.; Ketelhut, S.; Leino, M.; Leppaenen, A.-P.; Nyman, M.; Pakarinen, J.; Rahkila, P.; Saren, J.; Scholey, C.; Steer, A.; Cannon, A.J.; Stevenson, P.D.; Al-Khalili, J.S.; Ertuerk, S.; Venhart, M.; Gall, B.; Hadinia, B.; Simpson, J.

    2006-01-01

    The observation of the new nuclide 159 75 Re 84 provides important insights into the evolution of single-particle structure and the mass surface in heavy nuclei beyond the proton drip line. This nuclide, 26 neutrons away from the nearest stable rhenium isotope, was synthesised in the reaction 106 Cd( 58 Ni, p4n) and identified via its proton radioactivity using the ritu gas-filled separator and the great focal-plane spectrometer. Comparisons of the measured proton energy (E p =1805+/-20 keV) and decay half-life (t 1/2 =21+/-4 μs) with values calculated using the WKB method indicate that the proton is emitted from an h 11/2 state. The implications of these results for future experimental investigations into even more proton unbound nuclei using in-flight separation techniques are considered

  15. A novel in situ electrochemical NMR cell with a palisade gold film electrode

    Science.gov (United States)

    Ni, Zu-Rong; Cui, Xiao-Hong; Cao, Shuo-Hui; Chen, Zhong

    2017-08-01

    In situ electrochemical nuclear magnetic resonance (EC-NMR) has attracted considerable attention because of its ability to directly observe real-time electrochemical processes. Therefore, minimizing the incompatibility between the electrochemical device and NMR detection has become an important challenge. A circular thin metal film deposited on the outer surface of a glass tube with a thickness considerably less than the metal skin depth is considered to be the ideal working electrode. In this study, we demonstrate that such a thin film electrode still has a great influence on the radio frequency field homogeneity in the detective zone of the NMR spectrometer probe and provide theoretical and experimental confirmation of its electromagnetic shielding. Furthermore, we propose a novel palisade gold film device to act as the working electrode. The NMR nutation behavior of protons shows that the uniformity of the radio frequency field is greatly improved, increasing the sensitivity in NMR detection. Another advantage of the proposed device is that an external reference standard adapted to the reaction compound can be inserted as a probe to determine the fluctuation of the physico-chemical environment and achieve high-accuracy quantitative NMR analysis. A three-chamber electrochemical device based on the palisade gold film design was successfully fabricated and the in situ electrochemical NMR performance was validated in a standard 5 mm NMR probe by acquiring voltammograms and high-resolution NMR spectra to characterize the electrochemically generated species. The evolution of in situ EC-NMR spectrum monitoring of the redox transformation between p-benzoquinone and hydroquinone demonstrates the ability of the EC-NMR device to simultaneously quantitatively determine the reactants and elucidate the reaction mechanism at the molecular level.

  16. A novel in situ electrochemical NMR cell with a palisade gold film electrode

    Directory of Open Access Journals (Sweden)

    Zu-Rong Ni

    2017-08-01

    Full Text Available In situ electrochemical nuclear magnetic resonance (EC-NMR has attracted considerable attention because of its ability to directly observe real-time electrochemical processes. Therefore, minimizing the incompatibility between the electrochemical device and NMR detection has become an important challenge. A circular thin metal film deposited on the outer surface of a glass tube with a thickness considerably less than the metal skin depth is considered to be the ideal working electrode. In this study, we demonstrate that such a thin film electrode still has a great influence on the radio frequency field homogeneity in the detective zone of the NMR spectrometer probe and provide theoretical and experimental confirmation of its electromagnetic shielding. Furthermore, we propose a novel palisade gold film device to act as the working electrode. The NMR nutation behavior of protons shows that the uniformity of the radio frequency field is greatly improved, increasing the sensitivity in NMR detection. Another advantage of the proposed device is that an external reference standard adapted to the reaction compound can be inserted as a probe to determine the fluctuation of the physico-chemical environment and achieve high-accuracy quantitative NMR analysis. A three-chamber electrochemical device based on the palisade gold film design was successfully fabricated and the in situ electrochemical NMR performance was validated in a standard 5 mm NMR probe by acquiring voltammograms and high-resolution NMR spectra to characterize the electrochemically generated species. The evolution of in situ EC-NMR spectrum monitoring of the redox transformation between p-benzoquinone and hydroquinone demonstrates the ability of the EC-NMR device to simultaneously quantitatively determine the reactants and elucidate the reaction mechanism at the molecular level.

  17. Nuclear Magnetic Resonance (NMR Study for the Detection and Quantitation of Cholesterol in HSV529 Therapeutic Vaccine Candidate

    Directory of Open Access Journals (Sweden)

    Rahima Khatun

    Full Text Available This study describes the NMR-based method to determine the limit of quantitation (LOQ and limit of detection (LOD of cholesterol, a process-related impurity in the replication-deficient Herpes Simplex Virus (HSV type 2 candidate vaccine HSV529. Three signature peaks from the 1D 1H NMR of a cholesterol reference spectrum were selected for the identification of cholesterol. The LOQ for a cholesterol working standard was found to be 1 μg/mL, and the LOD was found to be 0.1 μg/mL. The identity of cholesterol, separated from the formulation of growth supplement by thin layer chromatography (TLC, was confirmed by 1D 1H NMR and 2D 1H-13C HSQC NMR. The three signature peaks of cholesterol were detected only in a six-times concentrated sample of HSV529 candidate vaccine sample and not in the single dose HSV529 vaccine sample under similar experimental conditions. Taken together, the results demonstrated that NMR is a direct method that can successfully identify and quantify cholesterol in viral vaccine samples, such as HSV529, and as well as in the growth supplement used during the upstream stages of HSV529 manufacturing. Keywords: Herpes simplex virus type 2 (HSV-2, Viral vaccine, NMR, Residuals, LOD and LOQ, TLC, Growth supplement

  18. Study of nuclear matter in hard proton-nuclei and nuclei-nuclei collisions at the U70 accelerator (FLUKTON project proposal)

    Science.gov (United States)

    Antonov, N. N.; Baldin, A. A.; Viktorov, V. A.; Gapienko, V. A.; Gapienko, G. S.; Gres, V. N.; Ilyushin, M. A.; Korotkov, V. A.; Mysnik, A. I.; Prudkoglyad, A. F.; Pryanikov, D. S.; Semak, A. A.; Stavinsky, A. V.; Terekhov, V. I.; Uglekov, V. Ya.; Ukhanov, M. N.; Chuiko, B. V.; Shimansky, S. S.

    2017-11-01

    A two-arm spectrometer FLUKTON for investigations in the field of relativistic nuclear physics at U70 energies is proposed to be constructed on base of the existing detector SPIN (IHEP, Protvino). The main objective is to obtain new data on clusters of cold superdense nuclear matter. Interaction of a high intensity proton beam with nuclear targets and an ion beam with liquid hydrogen and nuclear targets will be studied.

  19. A proton nuclear magnetic resonance-based metabonomics study of metabolic profiling in immunoglobulin a nephropathy

    International Nuclear Information System (INIS)

    Sui, Weiguo; Che, Wenti; Guimai, Zuo; Chen, Jiejing; Li, Liping; Li, Wuxian; Dai, Yong

    2012-01-01

    Objectives: Immunoglobulin A nephropathy is the most common cause of chronic renal failure among primary glomerulonephritis patients. The ability to diagnose immunoglobulin A nephropathy remains poor. However, renal biopsy is an inconvenient, invasive, and painful examination, and no reliable biomarkers have been developed for use in routine patient evaluations. The aims of the present study were to identify immunoglobulin A nephropathy patients, to identify useful biomarkers of immunoglobulin A nephropathy and to establish a human immunoglobulin A nephropathy metabolic profile. Methods: Serum samples were collected from immunoglobulin A nephropathy patients who were not using immunosuppressants. A pilot study was undertaken to determine disease-specific metabolite biomarker profiles in three groups: healthy controls (N = 23), low-risk patients in whom immunoglobulin A nephropathy was confirmed as grades I-II by renal biopsy (N = 23), and high-risk patients with nephropathies of grades IV-V (N = 12). Serum samples were analyzed using proton nuclear magnetic resonance spectroscopy and by applying multivariate pattern recognition analysis for disease classification. Results: Compared with the healthy controls, both the low-risk and high-risk patients had higher levels of phenylalanine, myo-inositol, lactate, L6 lipids ( CH-CH 2 -CH = O), L5 lipids (-CH 2 -C = O), and L3 lipids (-CH 2 -CH 2 -C = O) as well as lower levels of β-glucose, α-glucose, valine, tyrosine, phosphocholine, lysine, isoleucine, glycerolphosphocholine, glycine, glutamine, glutamate, alanine, acetate, 3-hydroxybutyrate, and 1-methylhistidine. Conclusions: These metabolites investigated in this study may serve as potential biomarkers of immunoglobulin A nephropathy. Point scoring of pattern recognition analysis was able to distinguish immunoglobulin A nephropathy patients from healthy controls. However, there were no obvious differences between the low-risk and high-risk groups in our research

  20. A proton nuclear magnetic resonance-based metabonomics study of metabolic profiling in immunoglobulin a nephropathy

    Energy Technology Data Exchange (ETDEWEB)

    Sui, Weiguo; Che, Wenti; Guimai, Zuo; Chen, Jiejing [181st Hospital Guangxi, Central Laboratory, Laboratory of Metabolic Diseases Research, Guangxi Province (China); Li, Liping [Guangxi Normal University, The Life Science College, Guangxi Province (China); Li, Wuxian [Key Laboratory of Laboratory Medical Diagnostics of Education Ministry, Chongqiong Medical University, Chongqing (China); Dai, Yong [Clinical Medical Research Center, the Second Clinical Medical College of Jinan University (Shenzhen People' s Hospital), Shenzhen, Guangdong Province (China)

    2012-07-01

    Objectives: Immunoglobulin A nephropathy is the most common cause of chronic renal failure among primary glomerulonephritis patients. The ability to diagnose immunoglobulin A nephropathy remains poor. However, renal biopsy is an inconvenient, invasive, and painful examination, and no reliable biomarkers have been developed for use in routine patient evaluations. The aims of the present study were to identify immunoglobulin A nephropathy patients, to identify useful biomarkers of immunoglobulin A nephropathy and to establish a human immunoglobulin A nephropathy metabolic profile. Methods: Serum samples were collected from immunoglobulin A nephropathy patients who were not using immunosuppressants. A pilot study was undertaken to determine disease-specific metabolite biomarker profiles in three groups: healthy controls (N = 23), low-risk patients in whom immunoglobulin A nephropathy was confirmed as grades I-II by renal biopsy (N = 23), and high-risk patients with nephropathies of grades IV-V (N = 12). Serum samples were analyzed using proton nuclear magnetic resonance spectroscopy and by applying multivariate pattern recognition analysis for disease classification. Results: Compared with the healthy controls, both the low-risk and high-risk patients had higher levels of phenylalanine, myo-inositol, lactate, L6 lipids ( CH-CH{sub 2}-CH = O), L5 lipids (-CH{sub 2}-C = O), and L3 lipids (-CH{sub 2}-CH{sub 2}-C = O) as well as lower levels of {beta}-glucose, {alpha}-glucose, valine, tyrosine, phosphocholine, lysine, isoleucine, glycerolphosphocholine, glycine, glutamine, glutamate, alanine, acetate, 3-hydroxybutyrate, and 1-methylhistidine. Conclusions: These metabolites investigated in this study may serve as potential biomarkers of immunoglobulin A nephropathy. Point scoring of pattern recognition analysis was able to distinguish immunoglobulin A nephropathy patients from healthy controls. However, there were no obvious differences between the low-risk and high

  1. Absolute quantitative analysis for sorbic acid in processed foods using proton nuclear magnetic resonance spectroscopy

    International Nuclear Information System (INIS)

    Ohtsuki, Takashi; Sato, Kyoko; Sugimoto, Naoki; Akiyama, Hiroshi; Kawamura, Yoko

    2012-01-01

    Highlights: ► A method using qHNMR was applied and validated to determine SA in processed foods. ► This method has good accuracy, precision, selectiveness, and linearity. ► The proposed method is more rapid and simple than the conventional method. ► We found that the proposed method is reliable for the accurate determination of SA. ► This method can be used for the monitoring of SA in processed foods. - Abstract: An analytical method using solvent extraction and quantitative proton nuclear magnetic resonance (qHNMR) spectroscopy was applied and validated for the absolute quantification of sorbic acid (SA) in processed foods. The proposed method showed good linearity. The recoveries for samples spiked at the maximum usage level specified for food in Japan and at 0.13 g kg −1 (beverage: 0.013 g kg −1 ) were larger than 80%, whereas those for samples spiked at 0.063 g kg −1 (beverage: 0.0063 g kg −1 ) were between 56.9 and 83.5%. The limit of quantification was 0.063 g kg −1 for foods (and 0.0063 g kg −1 for beverages containing Lactobacillus species). Analysis of the SA content of commercial processed foods revealed quantities equal to or greater than those measured using conventional steam-distillation extraction and high-performance liquid chromatography quantification. The proposed method was rapid, simple, accurate, and precise, and provided International System of Units traceability without the need for authentic analyte standards. It could therefore be used as an alternative to the quantification of SA in processed foods using conventional method.

  2. Absolute quantitative analysis for sorbic acid in processed foods using proton nuclear magnetic resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Ohtsuki, Takashi, E-mail: ohtsuki@nihs.go.jp [National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501 (Japan); Sato, Kyoko; Sugimoto, Naoki; Akiyama, Hiroshi; Kawamura, Yoko [National Institute of Health Sciences, 1-18-1 Kamiyoga, Setagaya-ku, Tokyo 158-8501 (Japan)

    2012-07-13

    Highlights: Black-Right-Pointing-Pointer A method using qHNMR was applied and validated to determine SA in processed foods. Black-Right-Pointing-Pointer This method has good accuracy, precision, selectiveness, and linearity. Black-Right-Pointing-Pointer The proposed method is more rapid and simple than the conventional method. Black-Right-Pointing-Pointer We found that the proposed method is reliable for the accurate determination of SA. Black-Right-Pointing-Pointer This method can be used for the monitoring of SA in processed foods. - Abstract: An analytical method using solvent extraction and quantitative proton nuclear magnetic resonance (qHNMR) spectroscopy was applied and validated for the absolute quantification of sorbic acid (SA) in processed foods. The proposed method showed good linearity. The recoveries for samples spiked at the maximum usage level specified for food in Japan and at 0.13 g kg{sup -1} (beverage: 0.013 g kg{sup -1}) were larger than 80%, whereas those for samples spiked at 0.063 g kg{sup -1} (beverage: 0.0063 g kg{sup -1}) were between 56.9 and 83.5%. The limit of quantification was 0.063 g kg{sup -1} for foods (and 0.0063 g kg{sup -1} for beverages containing Lactobacillus species). Analysis of the SA content of commercial processed foods revealed quantities equal to or greater than those measured using conventional steam-distillation extraction and high-performance liquid chromatography quantification. The proposed method was rapid, simple, accurate, and precise, and provided International System of Units traceability without the need for authentic analyte standards. It could therefore be used as an alternative to the quantification of SA in processed foods using conventional method.

  3. The role of charged secondaries from nonelastic nuclear interactions by therapy proton beams in a PERSPEX target

    International Nuclear Information System (INIS)

    Mesa, Joel; Gomes, Viviam da Silva; Evseev, Ivan

    2007-01-01

    The dose distribution delivered in charged particle therapy is due to both primary and secondary particles. The inclusion of the proton induced non-elastic nuclear reactions in the absorbed dose calculations carried out in proton-therapy, can modify the absorbed dose in two ways: by changing the energy spectrum as consequence of the primary proton fluence decreasing, and by giving rise to secondary products (i.e. p, n, α, d, t, 3 He) which contribute to the absorbed energy, thus affecting the irradiated target, as well as critical organs outside the target volume, besides enhancing the biological dose due to the high LET values. In this preliminary work, the dose distributions from primary and secondary charged particles for a pencil beam of protons with energies between 100 and 200 MeV in a PERSPEX (PMMA, Polymethyl Methacrylate, Lucite or Plexiglass) target was studied theoretically in the continuous-slowing-down-approximation (CSDA) considering secondary particles energy spectra. In this sense, we have used a quite sophisticate multicollisional Monte Carlo code (MCMC) for pre-equilibrium emission, plus de-excitation of residual nucleus by fragmentation process. (author)

  4. Tautomerism and the Protonation/Deprotonation of Isocytosine in Liquid- and Solid-States Studied by NMR Spectroscopy and Theoretical Calculations

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Jansa, Petr; Ahonen, K.; Buděšínský, Miloš

    -, č. 8 (2011), s. 1544-1551 ISSN 1434-193X R&D Projects: GA AV ČR KJB400550903; GA MŠk 1M0508 Grant - others:AV ČR(CZ) M200380901 Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR spectroscopy * tautomerism * nitrogen heterocycles * density functional calculations Subject RIV: CC - Organic Chemistry Impact factor: 3.329, year: 2011

  5. Test of GEANT3 and GEANT4 nuclear models for 160 MeV protons stopping in CH2

    International Nuclear Information System (INIS)

    Paganetti, H.; Gottschalk, B.

    2003-01-01

    Monte Carlo simulations are used for many problems in proton radiation therapy, some of which are sensitive to the nuclear interaction model. The available models have been little tested in the regime of interest, namely in their ability to predict the secondary particle yield, including their angle and energy, when 70-250 MeV protons stop in various materials. The present study provides one such test in carbon, complementing a previous one in copper. Using a multilayer Faraday cup we have measured the projected range distribution of charged nuclear secondaries from 160 MeV protons stopping in polyethylene (CH 2 ). To test the popular GEANT Monte Carlo we have simulated the experiment with GEANT3 using the 'Gheisha' (default) and 'Fluka' models and with GEANT4.5 using the 'low-energy' and 'precompound' models. The GEANT3/Fluka and GEANT4/precompound simulations agree moderately well with the observed range distribution. The data are given in a convenient form for testing other Monte Carlo programs

  6. Nuclear Dependence of Proton-Induced Drell-Yan Dimuon Production at 120 GeV at Seaquest

    Energy Technology Data Exchange (ETDEWEB)

    Dannowitz, Bryan P. [Illinois U., Urbana

    2016-01-01

    A measurement of the atomic mass (A) dependence of p + A → µ+µ- + X Drell-Yan dimuons produced by 120 GeV protons is presented here. The data was taken by the SeaQuest experiment at Fermilab using a proton beam extracted from its Main Injector. Over 61,000 dimuon pairs were recorded with invariant mass 4.2 < Mγ* < 10 GeV and target parton momentum fraction 0.1 ≤ x2 ≤ 0.5 for nuclear targets 1H, 2H, C, Fe, and W . The ratio of dimuon yields per nucleon (Y ) for heavy nuclei versus 2H, RDY = 2 2 Y (A)/Y ( H) ≈ u¯(A)(x)/u¯( H)(x), is sensitive to modifications in the anti-quark sea distributions in nuclei for the case of proton-induced Drell-Yan. The data analyzed here and in the future of SeaQuest will provide tighter constraints on various models that attempt to define the anomalous behavior of nuclear modification as seen in deep inelastic lepton scattering, a phenomenon generally known as the EMC effect.

  7. Validation of nuclear models in Geant4 using the dose distribution of a 177 MeV proton pencil beam

    International Nuclear Information System (INIS)

    Hall, David C; Paganetti, Harald; Makarova, Anastasia; Gottschalk, Bernard

    2016-01-01

    A proton pencil beam is associated with a surrounding low-dose envelope, originating from nuclear interactions. It is important for treatment planning systems to accurately model this envelope when performing dose calculations for pencil beam scanning treatments, and Monte Carlo (MC) codes are commonly used for this purpose. This work aims to validate the nuclear models employed by the Geant4 MC code, by comparing the simulated absolute dose distribution to a recent experiment of a 177 MeV proton pencil beam stopping in water. Striking agreement is observed over five orders of magnitude, with both the shape and normalisation well modelled. The normalisations of two depth dose curves are lower than experiment, though this could be explained by an experimental positioning error. The Geant4 neutron production model is also verified in the distal region. The entrance dose is poorly modelled, suggesting an unaccounted upstream source of low-energy protons. Recommendations are given for a follow-up experiment which could resolve these issues. (note)

  8. 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

  9. 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.

  10. 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.

  11. Nuclear magnetic resonance. Present results and its application to renal pathology. Experimental study of hydronephrosis

    International Nuclear Information System (INIS)

    Bertrand, P.

    1987-01-01

    Results of proton nuclear magnetic resonance imaging and relaxation time measurement of experimental hydronephrosis in mice are presented. The study is preceded by a description of the physical principles underlying the phenomenon of nuclear magnetic resonance and of its biomedical applications and with a review of the clinical use of NMR imaging in renal pathology [fr

  12. Water in Brain Edema : Observations by the Pulsed Nuclear Magnetic Resonance Technique

    NARCIS (Netherlands)

    GO, KG; Edzes, HT

    The state of water in three types of brain edema and in normal brain of the rat was studied by the pulsed nuclear magnetic resonance (NMR) technique. In cold-induced edema and in osmotic edema both in cortex and in white matter, the water protons have longer nuclear magnetic relaxation times than in

  13. Quality evaluation and species differentiation of Rhizoma coptidis by using proton nuclear magnetic resonance spectroscopy

    International Nuclear Information System (INIS)

    Fan Gang; Zhang Mengying; Zhou Xiangdong; Lai Xianrong; Yue Qinghong; Tang Ce; Luo Weizao; Zhang Yi

    2012-01-01

    Highlights: ► We report a qNMR method for the determination of six alkaloids in Rhizoma coptidis. ► The results of the qNMR method are reliable by comparison with a HPLC method. ► The proposed method has good selectivity, precision, repeatability and accuracy. ► This method coupled with chemometrics can distinguish three Rhizoma coptidis species. - Abstract: Rhizoma coptidis, a broadly used traditional Chinese medicine, derives from the dried rhizomes of Coptis chinensis Franch, Coptis deltoidea C.Y. Cheng et Hsiao and Coptis teeta Wall. Quantitative determination of protoberberine alkaloids in R. coptidis is critical for controlling its quality. In this study, a rapid, simple and accurate quantitative 1 H NMR (qNMR) method was developed for simultaneous determination of berberine, jatrorrhizine, epiberberine, coptisine, palmatine and columbamine in R. coptidis from the three species. Method validation was performed in terms of selectivity, precision, repeatability, stability, accuracy, robustness and linearity. The average recoveries obtained were in the range of 96.9–102.4% for all the six alkaloids. In addition, the qNMR data were analyzed with analysis of variance (ANOVA), hierarchical clustering analysis (HCA) and principal component analysis (PCA), and the results showed that the contents of the active alkaloids have significant difference among the three species. Compared with the conventional HPLC approach, the proposed qNMR method was demonstrated to be a powerful tool for quantifying the six alkaloids due to its unique advantages of high robustness, rapid analysis time and no need of standard compounds for calibration curves preparation. These findings indicate that this method has potential as a reliable method for quality evaluation of herb medicines, especially for protoberberine alkaloid-containing ones.

  14. Quality evaluation and species differentiation of Rhizoma coptidis by using proton nuclear magnetic resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fan Gang [College of Ethnic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 611137 (China); Zhang Mengying [China Agricultural University, Beijing 100094 (China); Zhou Xiangdong, E-mail: zhouxd88@yahoo.cn [Department of Medicinal Chemistry, College of Pharmacy, Third Military Medical University, Chongqing 400038 (China); Lai Xianrong; Yue Qinghong; Tang Ce [College of Ethnic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 611137 (China); Luo Weizao [Chongqing Academy of Chinese Materia Medica, Chongqing 400065 (China); Zhang Yi, E-mail: tcmzhangyi@yahoo.cn [College of Ethnic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 611137 (China)

    2012-10-17

    Highlights: Black-Right-Pointing-Pointer We report a qNMR method for the determination of six alkaloids in Rhizoma coptidis. Black-Right-Pointing-Pointer The results of the qNMR method are reliable by comparison with a HPLC method. Black-Right-Pointing-Pointer The proposed method has good selectivity, precision, repeatability and accuracy. Black-Right-Pointing-Pointer This method coupled with chemometrics can distinguish three Rhizoma coptidis species. - Abstract: Rhizoma coptidis, a broadly used traditional Chinese medicine, derives from the dried rhizomes of Coptis chinensis Franch, Coptis deltoidea C.Y. Cheng et Hsiao and Coptis teeta Wall. Quantitative determination of protoberberine alkaloids in R. coptidis is critical for controlling its quality. In this study, a rapid, simple and accurate quantitative {sup 1}H NMR (qNMR) method was developed for simultaneous determination of berberine, jatrorrhizine, epiberberine, coptisine, palmatine and columbamine in R. coptidis from the three species. Method validation was performed in terms of selectivity, precision, repeatability, stability, accuracy, robustness and linearity. The average recoveries obtained were in the range of 96.9-102.4% for all the six alkaloids. In addition, the qNMR data were analyzed with analysis of variance (ANOVA), hierarchical clustering analysis (HCA) and principal component analysis (PCA), and the results showed that the contents of the active alkaloids have significant difference among the three species. Compared with the conventional HPLC approach, the proposed qNMR method was demonstrated to be a powerful tool for quantifying the six alkaloids due to its unique advantages of high robustness, rapid analysis time and no need of standard compounds for calibration curves preparation. These findings indicate that this method has potential as a reliable method for quality evaluation of herb medicines, especially for protoberberine alkaloid-containing ones.

  15. The two-proton halo nucleus {sup 17}Ne studied in high-energy nuclear breakup reactions

    Energy Technology Data Exchange (ETDEWEB)

    Wamers, Felix [EMMI, GSI, Darmstadt (Germany); FIAS, Frankfurt (Germany); IKP, TU Darmstadt, Darmstadt (Germany); GSI, Darmstadt (Germany); Marganiec, Justyna [IKP, TU Darmstadt, Darmstadt (Germany); EMMI, GSI, Darmstadt (Germany); GSI, Darmstadt (Germany); Aumann, Thomas [IKP, TU Darmstadt, Darmstadt (Germany); GSI, Darmstadt (Germany); Bertulani, Carlos [Texas A and M University-Commerce, Commerce (United States); Chulkov, Leonid [GSI, Darmstadt (Germany); NRC Kurchatov Institute, Moscow (Russian Federation); Heil, Michael; Simon, Haik [GSI, Darmstadt (Germany); Plag, Ralf [GSI, Darmstadt (Germany); Goethe Universitaet, Frankfurt (Germany); Savran, Deniz [EMMI, GSI, Darmstadt (Germany); FIAS, Frankfurt (Germany); Collaboration: R3B-Collaboration

    2014-07-01

    We report on exclusive measurements of nuclear breakup reactions of highly-energetic (500 MeV) unstable {sup 17}Ne beams impinging on light targets in an experiment at the R{sup 3}B-LAND complete-kinematics reaction setup at GSI. Focusing on the properties of beam-like {sup 15}O-p (={sup 16}F) systems produced in one-proton-removal reactions, we are presenting a comprehensive analysis of the s-/d-wave configuration mixing of the {sup 17}Ne valence-proton pair that is used to quantify its halo-nature. The results include the {sup 15}O-p relative-energy spectrum, {sup 16}F momentum distributions, and their corresponding momentum profile.

  16. Study of nuclear interactions of 400 GeV protons in emulsion

    International Nuclear Information System (INIS)

    Otterlund, I.; Kullberg, R.; Stenlund, E.; Andersson, B.; Nilsson, G.; Kim, C.O.; Lorry, J.; Meton, C.; Schune, D.; Chu, T.; Villot, B.; Kaiser, R.; Vincent, M.A.; Baumann, G.; Devienne, R.; Schmitt, R.; Adamovic, O.; Juric, M.; Bolta, J.M.; Sanchis, M.A.; Bravo, L.; Niembro, R.; Ruiz, A.; Villar, E.

    1977-05-01

    400 GeV inelastic proton-emulsion nucleus interactions from an International Emulsion Group experiment at Fermilab are reported. The results are compared with the corresponding data at 67-300 GeV. (Auth.)

  17. Dose equivalent near the bone-soft tissue interface from nuclear fragments produced by high-energy protons

    Science.gov (United States)

    Shavers, M. R.; Poston, J. W.; Cucinotta, F. A.; Wilson, J. W.

    1996-01-01

    During manned space missions, high-energy nucleons of cosmic and solar origin collide with atomic nuclei of the human body and produce a broad linear energy transfer spectrum of secondary particles, called target fragments. These nuclear fragments are often more biologically harmful than the direct ionization of the incident nucleon. That these secondary particles increase tissue absorbed dose in regions adjacent to the bone-soft tissue interface was demonstrated in a previous publication. To assess radiological risks to tissue near the bone-soft tissue interface, a computer transport model for nuclear fragments produced by high energy nucleons was used in this study to calculate integral linear energy transfer spectra and dose equivalents resulting from nuclear collisions of 1-GeV protons transversing bone and red bone marrow. In terms of dose equivalent averaged over trabecular bone marrow, target fragments emitted from interactions in both tissues are predicted to be at least as important as the direct ionization of the primary protons-twice as important, if recently recommended radiation weighting factors and "worst-case" geometry are used. The use of conventional dosimetry (absorbed dose weighted by aa linear energy transfer-dependent quality factor) as an appropriate framework for predicting risk from low fluences of high-linear energy transfer target fragments is discussed.

  18. TH-CD-201-07: Experimentally Investigating Proton Energy Deposition On the Microscopic Scale Using Fluorescence Nuclear Track Detectors

    Energy Technology Data Exchange (ETDEWEB)

    Underwood, T [Massachusetts General Hospital and Harvard Medical School, Boston, MA (United States); University College London, London (United Kingdom); McFadden, C; Sawakuchi, G [The University of Texas MD Anderson Cancer Center, Houston, TX (United States); Trenholm, D [Massachusetts General Hospital, Boston, MA (United States); Verburg, J; Paganetti, H; Schuemann, J [Massachusetts General Hospital and Harvard Medical School, Boston, MA (United States)

    2016-06-15

    Purpose: In order to further understand the interplay between proton physics and radiobiology it is necessary to consider proton energy deposition on the microscopic scale. In this work we used Fluorescent Nuclear Track Detectors (FNTDs) to experimentally investigate proton energy deposition, track-by-track. Methods: We irradiated 8×4×0.5mm{sup 3} FNTD chips (Landauer Inc) at seven water depths along a pristine proton Bragg peak with range=12cm. After irradiation, the FNTDs were scanned using a confocal microscope (FV1200, Olympus) with a high-power red laser and an oil-immersion objective lens (UPLSAPO60XO, NA=1.35). 10 slice image stacks were acquired with a slice-thickness of 2µm at multiple positions across each FNTD. Image-based analyses of track radius and track “mass” (integrated signal intensity) were performed using trackpy. For comparison, Monte Carlo simulated data were obtained using TOPAS and TOPAS-nBio. Results: Excellent correlation was observed between median track mass and TOPAS dose-averaged linear energy transfer. The resolution of the imaging system was determined insufficient to detect a relationship between track radius and exposure depth. Histograms of track mass (i) displayed strong repeatability across positions within an FNTD and (ii) varied in peak position and shape as a function of depth. TOPAS-nBio simulations implemented on the nanometer scale using physics lists from GEANT4-DNA yielded energy deposition distributions for individual protons and electrons scored within a virtual FNTD. Good agreement was found between these simulated datasets and the FNTD track mass distributions. Conclusion: Robust experimental measurements of the integral energy deposited by individual proton tracks can be performed using FNTDs. Monte Carlo simulations offer an exceedingly powerful approach to the quantification of proton energy deposition on the microscopic scale, but whilst they have been well validated at the macroscopic level, their

  19. 13C solid state NMR investigation of natural resins components

    International Nuclear Information System (INIS)

    Tavares, Maria I.B.; Bathista, Andre L.B.S.; Silva, Emerson O.; Priante Filho, Nicolau; Nogueira, Jose S.

    2001-01-01

    The objective of this work is to establish and analytical methodology as a routine using solid state nuclear magnetic resonance (NMR) techniques to investigate the mainly chemical components presented in natural resins in bulk. And also to evaluate the molecular behaviour of these resins. The routine solid state techniques allow us to assign the main compounds presented in the resins. Therefore, applying specialised techniques, like variable contact time, delayed contact time, dephasing time and proton spin lattice relaxation time in the rotating frame (T 1 H ρ), more information about chemical structure and molecular dynamic is available

  20. Thermal Fluctuations in the Magnetic Ground State of the Molecular Cluster Mn12O12 Acetate from μSR and Proton NMR Relaxation

    International Nuclear Information System (INIS)

    Lascialfari, A.; Borsa, F.; Carretta, P.; Jang, Z.H.; Borsa, F.; Gatteschi, D.

    1998-01-01

    Measurements of the spin-lattice relaxation rate are reported for muons and protons as a function of temperature for different values of the applied magnetic field in the Mn 12 O 12 molecular cluster. Strongly field dependent maxima in the relaxation rate versus temperature are observed below 50thinspthinspK. The results are explained in terms of thermal fluctuations of the total magnetization of the cluster among the different orientations with respect to the anisotropy axis. The lifetimes of the different m components of the total spin, S T =10 , of the molecule are obtained from the experiment and shown to be consistent with the ones expected from a spin-phonon coupling mechanism. No clear evidence for macroscopic quantum tunneling was observed in the field dependence of the proton relaxation rate at low T . copyright 1998 The American Physical Society

  1. Study of a plasma created by an accelerated proton beam for the characterization of a nuclear pumped laser medium

    International Nuclear Information System (INIS)

    Vialle, M.

    1985-04-01

    Processes leading to laser effect in nuclear induced plasmas can be studied with simulation experiments using charged particles beams. Such an experiment has been performed with a proton beam (2 MeV, 2 μA/cm 2 ) produced by a Van de Graaff accelerator. This beam is an excitation and ionisation source quite comparable to the laser medium source of a reactor experiment. The plasma created in a Ne target (about 100 torrs) containing N 2 impurities has been studied: - experimentally using R.F. diagnostics and spectroscopy; - theoretically by calculating the electronic distribution function in the low and medium energy region [fr

  2. The effects of proton-beam quality on the production of gamma rays for nuclear resonance absorption in nitrogen

    International Nuclear Information System (INIS)

    Graybill, R.; Morgado, R.E.; Cappiello, C.C.

    1994-05-01

    The authors describe a method for performing nuclear-resonance absorption with the proton beam from a radio-frequency quadrupole (RFQ) linear accelerator. The objective was to assess the suitability of the pulsed beam from an RFQ to image nitrogen compared to electrostatic accelerators. This choice of accelerator results in trade-offs in performance and complexity, in return for the prospect of higher average current. In spite of a reduced resonance attenuation coefficient in nitrogen, they successfully produced three-dimensional tomographic images of real explosives in luggage the first time the unoptimized system was operated. The results and assessments of the initial laboratory measurements are reported

  3. The effects of proton-beam quality on the production of gamma rays for nuclear resonance absorption in nitrogen

    Energy Technology Data Exchange (ETDEWEB)

    Graybill, R. [ed.; Morgado, R.E.; Cappiello, C.C. [and others

    1994-05-01

    The authors describe a method for performing nuclear-resonance absorption with the proton beam from a radio-frequency quadrupole (RFQ) linear accelerator. The objective was to assess the suitability of the pulsed beam from an RFQ to image nitrogen compared to electrostatic accelerators. This choice of accelerator results in trade-offs in performance and complexity, in return for the prospect of higher average current. In spite of a reduced resonance attenuation coefficient in nitrogen, they successfully produced three-dimensional tomographic images of real explosives in luggage the first time the unoptimized system was operated. The results and assessments of the initial laboratory measurements are reported.

  4. Evaluation of PHB nanocomposite by low field NMR

    International Nuclear Information System (INIS)

    Silva, Mariana Bruno Rocha e; Tavares, Maria Ines Bruno

    2009-01-01

    Poly(3-hydroxybutyrate) (PHB) based on nanocomposites containing different amounts of a commercial organically modified clay (viscogel B8) were prepared employing solution intercalation method. The relationship among the processing conditions; molecular structure and intermolecular interaction, between both nanocomposite components, were investigated using a nuclear magnetic resonance (NMR), as a part of characterization methodology, which has been used by Tavares et al. It involves the proton spin-lattice relaxation time, T1 H, by solid state nuclear magnetic resonance, employing low field NMR. X-ray diffraction was also employed because it is a conventional technique, generally used to obtain the first information on nanocomposite formation. Changes in PHB crystallinity were observed after the organophilic nanoclay had been incorporated in the polymer matrix. These changes, in the microstructure, were detected by the variation of proton nuclear relaxation time values and by X-ray, which showed an increase in the clay interlamellar space due to the intercalation of the polymer in the clay between lamellae. (author)

  5. NMR imaging: A 'chemical' microscope for coal analysis

    International Nuclear Information System (INIS)

    French, D.C.; Dieckman, S.L.; Gopalsami, N.; Botto, R.E.

    1991-01-01

    This paper presents a new three-dimensional (3-D) nuclear magnetic resonance (NMR) imaging technique for spatially mapping proton distributions in whole coals and solvent-swollen coal samples. The technique is based on a 3-D back-projection protocol for data acquisition, and a reconstruction technique based on 3-D Radon transform inversion. In principle, the 3-D methodology provides higher spatial resolution of solid materials than is possible with conventional slice-selection protocols. The applicability of 3-D NMR imaging has been demonstrated by mapping the maceral phases in Utah Blind Canyon (APCS number-sign 6) coal and the distribution of mobile phases in Utah coal swollen with deuterated and protic pyridine. 7 refs., 5 figs

  6. Some characteristics of the CR-39 solid state nuclear - Track Detector for register of protons and low energy alpha particles

    International Nuclear Information System (INIS)

    Fonseca, E.S. da.

    1983-01-01

    Experimental results related to registration properties of the CR-39 Solid State Nuclear Track Detector for charged particles are presented and discussed. The existence of an inverse proportion between the induction time and the temperature as well as normal concentration of solutions, is showed by the study of CR-39 chemical etching characteristics in NaOH and KOH solutions, comprising varied concentration and temperature. The bulk-etch rate and activation energy of the process were obtained. The critical energy and critical energy-loss rate of CR-39 track-detectors for registration of protons were experimentally determined. Samples were exposed to 24 Mev proton beams in the IEN/CNEN Cyclotron (CV-28), using scattering chamber with a tantalum thin target and aluminium absorbers in contact with the samples, in order to provide the required fluctuation in the scattered beam energy. From the mean track-diameter plotted against incident proton energy the critical energy was obtained. From the calculated energy-loss rate vs. energy curve, the critical energy loss rate were evaluated. The CR-39 response for low energy alpha particles (E = 7h) under the conditions of 6.25 N NaOH at 70 0 C. It is shown that successive chemical etchings do not produce the same track geometry as obtained by means of a continous revelation with the same total etching time. (Author) [pt

  7. NMR Measurements of Granular Flow and Compaction

    Science.gov (United States)

    Fukushima, Eiichi

    1998-03-01

    Nuclear magnetic resonance (NMR) can be used to measure statistical distributions of granular flow velocity and fluctuations of velocity, as well as spatial distributions of particulate concentration, flow velocity, its fluctuations, and other parameters that may be derived from these. All measurements have been of protons in liquid-containing particles such as mustard seeds or pharmaceutical pills. Our favorite geometry has been the slowly rotating partially filled rotating drum with granular flow taking place along the free surface of the particles. All the above-mentioned parameters have been studied as well as a spatial distribution of particulate diffusion coefficients, energy dissipation due to collisions, as well as segregation of non-uniform mixtures of granular material. Finally, we describe some motions of granular material under periodic vibrations.

  8. Decay spectroscopy for nuclear astrophysics: β- and β-delayed proton decay

    Science.gov (United States)

    Trache, L.; Banu, A.; Hardy, J. C.; Iacob, V. E.; McCleskey, M.; Roeder, B. T.; Simmons, E.; Spiridon, A.; Tribble, R. E.; Saastamoinen, A.; Jokinen, A.; Äysto, J.; Davinson, T.; Lotay, G.; Woods, P. J.; Pollacco, E.

    2012-02-01

    In several radiative proton capture reactions important in novae and XRBs, the resonant parts play the capital role. We use decay spectroscopy techniques to find these resonances and study their properties. We have developed techniques to measure beta- and beta-delayed proton decay of sd-shell, proton-rich nuclei produced and separated with the MARS recoil spectrometer of Texas A&M University. The short-lived radioactive species are produced in-flight, separated, then slowed down (from about 40 MeV/u) and implanted in the middle of very thin Si detectors. This allows us to measure protons with energies as low as 200 keV from nuclei with lifetimes of 100 ms or less. At the same time we measure gamma-rays up to 8 MeV with high resolution HPGe detectors. We have studied the decay of 23Al, 27P, 31Cl, all important for understanding explosive H-burning in novae. The technique has shown a remarkable selectivity to beta-delayed charged-particle emission and works even at radioactive beam rates of a few pps. The states populated are resonances for the radiative proton capture reactions 22Na(p,γ)23Mg (crucial for the depletion of 22Na in novae), 26mAl(p,γ)27Si and 30P(p,γ)31S (bottleneck in novae and XRB burning), respectively. Lastly, results with a new detector that allowed us to measure down to about 80 keV proton energy are announced.

  9. Decay spectroscopy for nuclear astrophysics: β- and β-delayed proton decay

    International Nuclear Information System (INIS)

    Trache, L; Banu, A; Hardy, J C; Iacob, V E; McCleskey, M; Roeder, B T; Simmons, E; Spiridon, A; Tribble, R E; Saastamoinen, A; Jokinen, A; Äysto, J; Davinson, T; Lotay, G; Woods, P J; Pollacco, E

    2012-01-01

    In several radiative proton capture reactions important in novae and XRBs, the resonant parts play the capital role. We use decay spectroscopy techniques to find these resonances and study their properties. We have developed techniques to measure beta- and beta-delayed proton decay of sd-shell, proton-rich nuclei produced and separated with the MARS recoil spectrometer of Texas A and M University. The short-lived radioactive species are produced in-flight, separated, then slowed down (from about 40 MeV/u) and implanted in the middle of very thin Si detectors. This allows us to measure protons with energies as low as 200 keV from nuclei with lifetimes of 100 ms or less. At the same time we measure gamma-rays up to 8 MeV with high resolution HPGe detectors. We have studied the decay of 23 Al, 27 P, 31 Cl, all important for understanding explosive H-burning in novae. The technique has shown a remarkable selectivity to beta-delayed charged-particle emission and works even at radioactive beam rates of a few pps. The states populated are resonances for the radiative proton capture reactions 22 Na(p,γ) 23 Mg (crucial for the depletion of 22 Na in novae), 26m Al(p,γ) 27 Si and 30 P(p,γ) 31 S (bottleneck in novae and XRB burning), respectively. Lastly, results with a new detector that allowed us to measure down to about 80 keV proton energy are announced.

  10. Direct nuclear reactions with polarized protons: an experimental study of Ge and Se

    International Nuclear Information System (INIS)

    Moonen, W.H.L.

    1986-01-01

    The present investigation, is concerned with excited states of some transitional nuclides, which, through the experimental improvements, became accessible for polarized proton experiments. The aim was to see how nuclei behave when they have a proton and/or neutron number inbetween 28 and 50. Another aim was the completion of the picture of even-even nuclei in general where the research started with the nuclei Fe (Z=26) and Ni (Z=28). Therefore some nuclei were chosen which follow this series: Ge, Z=32, N=38,40,42,44; Se, Z=34, N=42,44,46. (Auth.)

  11. Neutron-Proton Mass Difference in Nuclear Matter and in Finite Nuclei and the Nolen-Schiffer Anomaly

    Directory of Open Access Journals (Sweden)

    Yakhshiev U.T.

    2010-04-01

    Full Text Available The neutron-proton mass difference in (isospin asymmetric nuclear matter and finite nuclei is studied in the framework of a medium-modified Skyrme model. The proposed effective Lagrangian incorporates both the medium influence of the surrounding nuclear environment on the single nucleon properties and an explicit isospin-breaking effect in the mesonic sector. Energy-dependent charged and neutral pion optical potentials in the s- and p-wave channels are included as well. The present approach predicts that the neutron-proton mass difference is mainly dictated by its strong part and that it markedly decreases in neutron matter. Furthermore, the possible interplay between the effective nucleon mass in finite nuclei and the Nolen-Schiffer anomaly is discussed. In particular, we find that a correct description of the properties of mirror nuclei leads to a stringent restriction of possible modifications of the nucleon’s effective mass in nuclei.

  12. Study of nuclear reactions involving heavy nuclei and intermediate- and high-energy protons and an application in nuclear reactor physics (ADS)

    International Nuclear Information System (INIS)

    Matuoka, Paula Fernanda Toledo

    2016-01-01

    In the present work, intermediate- and high-energy nuclear reactions involving heavy nuclei and protons were studied with the Monte Carlo CRISP (Rio - Ilheus - Sao Paulo Collaboration) model. The most relevant nuclear processes studied were intranuclear cascade and fission-evaporation competition. Preliminary studies showed fair agreement between CRISP model calculation and experimental data of multiplicity of evaporated neutrons (E 20 MeV) were emitted mostly in the intranuclear cascade stage, while evaporation presented larger neutron multiplicity. Fission cross section of 209 mb and spallation cross section of 1788 mb were calculated { both in agreement with experimental data. The fission process resulted in a symmetric mass distribution. Another Monte Carlo code, MCNP, was used for radiation transport in order to understand the role of a spallation neutron source in a ADS (Accelerator Driven System) nuclear reactor. Initially, a PWR reactor was simulated to study the isotopic compositions in spent nuclear fuel. As a rst attempt, a spallation neutron source was adapted to an industrial size nuclear reactor. The results showed no evidence of incineration of transuranic elements and modifications were suggested. (author)

  13. Status of experimental data of proton-induced reactions for intermediate-energy nuclear data evaluation

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Yukinobu; Kawano, Toshihiko [Kyushu Univ., Fukuoka (Japan); Yamano, Naoki; Fukahori, Tokio

    1998-11-01

    The present status of experimental data of proton-induced reactions is reviewed, with particular attention to total reaction cross section, elastic and inelastic scattering cross section, double-differential particle production cross section, isotope production cross section, and activation cross section. (author)

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

    International Nuclear Information System (INIS)

    Meindl, S.; Seelen, W. von; Hoffmann, K.P.; Emmert, K.

    1985-01-01

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

  15. Spallation reaction study for fission products in nuclear waste: Cross section measurements for 137Cs, 90Sr and 107Pd on proton and deuteron

    Directory of Open Access Journals (Sweden)

    Wang He

    2017-01-01

    Full Text Available Spallation reactions for the long-lived fission products 137Cs, 90Sr and 107Pd have been studied for the purpose of nuclear waste transmutation. The cross sections on the proton- and deuteron-induced spallation were obtained in inverse kinematics at the RIKEN Radioactive Isotope Beam Factory. Both the target and energy dependences of cross sections have been investigated systematically. and the cross-section differences between the proton and deuteron are found to be larger for lighter fragments. The experimental data are compared with the SPACS semi-empirical parameterization and the PHITS calculations including both the intra-nuclear cascade and evaporation processes.

  16. Metabolomic NMR fingerprinting to identify and predict survival of patients with metastatic colorectal cancer

    DEFF Research Database (Denmark)

    Bertini, Ivano; Cacciatore, Stefano; Jensen, Benny V

    2012-01-01

    Earlier detection of patients with metastatic colorectal cancer (mCRC) might improve their treatment and survival outcomes. In this study, we used proton nuclear magnetic resonance ((1)H-NMR) to profile the serum metabolome in patients with mCRC and determine whether a disease signature may exist...... survival (HR, 3.4; 95% confidence interval, 2.06-5.50; P = 1.33 × 10(-6)). A number of metabolites concurred with the (1)H-NMR fingerprint of mCRC, offering insights into mCRC metabolic pathways. Our findings establish that (1)H-NMR profiling of patient serum can provide a strong metabolomic signature of m...

  17. NMR study of hydride systems

    International Nuclear Information System (INIS)

    Peretz, M.

    1980-02-01

    The hydrides of thorium (ThH 2 , Th 4 H 15 and Th 4 D 15 ) and the intermetallic compound system (Zr(Vsub(1-x)Cosub(x)) 2 and its hydrides were investigated using the nuclear magnetic resonance (NMR) technique. From the results for the thorium hydride samples it was concluded that the density of states at the Fermi level n(Esub(f)) is higher in Th 4 H 15 than in ThH 2 ; there is an indirect reaction between the protons and the d electrons belonging to the Th atoms in Th 4 H 15 ; n(E) has a sharp structure near Esub(f). It was also found that the hydrogen diffusion mechanism changes with temperature. From the results for the intermetallic compound system conclusions were drawn concerning variations in the electronic structure, which explain the behavior of the system. In hydrogen diffusion studies in several samples it was found that Co atoms slow the diffusion rate. Quadrupole spectra obtained at low temperatures show that the H atoms preferably occupy tetrahedral sites formed by three V atoms and one Z atom. (H.K.)

  18. C-13 NMR spectroscopy of plasma reduces interference of hypertriglyceridemia in the H-1 NMR detection of malignancy

    International Nuclear Information System (INIS)

    Fossell, E.T.; Hall, F.M.; McDonagh, J.

    1991-01-01

    The authors have previously described the application of water-suppressed proton nuclear magnetic resonance (H-1 NMR) spectroscopy of plasma for detection of malignancy. Subsequently, hypertriglyceridemia has been identified as a source of false positive results. Here is described a confirmatory, adjunctive technique -analysis of the carbon-13 (C-13) NMR spectrum of plasma- which also identifies the presence of malignancy but is not sensitive to the plasma triglyceride level. Blinded plasma samples from 480 normal donors and 208 patients scheduled for breast biopsy were analyzed by water-suppressed H-1 and C-13 NMR spectroscopy. Triglyceride levels were also measured. Among the normal donors, there were 38 individuals with hypertriglyceridemia of whom 18 had results consistent with malignancy by H-1 NMR spectroscopy. However, the C-13 technique reduced the apparent H-1 false positive rate from 7.0 to 0.6 percent. Similarly, in the breast biopsy cohort, C-13 reduced the false positive rate from 2.8 to 0.9 percent. Furthermore, the accuracy of the combined H-1/C-13 test in this blinded study was greater than 96 percent in 208 patients studied. (author). 27 refs.; 5 figs.; 4 tabs

  19. Proton transfer in a short hydrogen bond caused by solvation shell fluctuations: an ab initio MD and NMR/UV study of an (OHO)(-) bonded system

    Czech Academy of Sciences Publication Activity Database

    Pylaeva, S.; Allolio, Christoph; Koeppe, B.; Denisov, G. S.; Limbach, H. H.; Sebastiani, D.; Tolstoy, P. M.

    2015-01-01

    Roč. 17, č. 6 (2015), s. 4634-4644 ISSN 1463-9076 Institutional support: RVO:61388963 Keywords : acid base complexes * nuclear magnetic resonance * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.449, year: 2015

  20. Nuclear spectroscopy in the rare earth region near the proton drip line

    International Nuclear Information System (INIS)

    Toth, K.S.; Nitschke, J.M.; Wilmarth, P.A.; Vierinen, K.S.

    1989-01-01

    We have used the isotope separator facility OASIS, on-line at the Lawrence Berkeley Laboratory SuperHILAC, to investigate rare earth nuclei close to the proton drip line. Single-particle states near the 82-neutron shell have been examined and their excitation energies determined. Numerous new isotopes, isomers, and β-delayed proton emitters have been discovered. In addition, the α-decay properties of nuclides with N ≥ 84 have been reexamined; this has led to the discovery of several previously unobserved α transitions. The overall experimental program is summarized and some recently obtained results on 145 Dy, 147 Er, 147 Tm, 153 Lu, 155 Lu, and 157 Lu are discussed. 20 refs., 11 figs., 11 tabs

  1. Experiments on exclusive proton and pion scattering for nuclear filtering and color transparency study

    International Nuclear Information System (INIS)

    Wu, J.

    1992-01-01

    The color transparency of pions in various nuclei has been measured and compared with the proton transparency. The measurement results are consistent with semi-classical predictions that the pion transparency is larger than the proton transparency at the same incident momentum and their ratio becomes larger as the nucleus becomes heavier. The energy dependence of the transparency has been studied based on the semi-classical theory and the result shows that the transparency can be written into two factors. The physics interpretations of the two factors have been discussed. A new experimental apparatus, the Exclusive Variable Apparatus (EVA) at Brookhaven National Laboratory, along with unique electronic techniques chosen for enabling the EVA trigger system to fulfill physics requirements of the experiment, have been described

  2. Probing strong-field electron-nuclear dynamics of polyatomic molecules using proton motion

    International Nuclear Information System (INIS)

    Markevitch, Alexei N.; Smith, Stanley M.; Levis, Robert J.; Romanov, Dmitri A.

    2007-01-01

    Proton ejection during Coulomb explosion is studied for several structure-related organic molecules (anthracene, anthraquinone, and octahydroanthracene) subjected to 800 nm, 60 fs laser pulses at intensities from 0.50 to 4.0x10 14 W cm -2 . The proton kinetic energy distributions are found to be markedly structure specific. The distributions are bimodal for anthracene and octahydroanthracene and trimodal for anthraquinone. Maximum (cutoff) energies of the distributions range from 50 eV for anthracene to 83 eV for anthraquinone. The low-energy mode (∼10 eV) is most pronounced in octahydroanthracene. The dependence of the characteristic features of the distributions on the laser intensity provides insights into molecular specificity of such strong-field phenomena as (i) nonadiabatic charge localization and (ii) field-mediated restructuring of polyatomic molecules polarized by a strong laser field

  3. Nuclear forensics of a colored gemstone: evidence of proton bombardment of a blue topaz

    International Nuclear Information System (INIS)

    Steinhauser, Georg; Sterba, Johannes H.; Hammer, Vera M.F.

    2013-01-01

    A blue topaz was investigated radiologically for forensic purposes. It clearly exhibited detectable activities of 22 Na (0.28±0.01 Bq). The occurrence of this artificial radionuclide evidences fraudulent irradiation of the gemstone with protons to give it its blue color. It can be assumed that also 7 Be must have been produced in the course of proton bombardment, yielding even greater activities than 22 Na. Since no traces of short-lived 7 Be could be detected, the topaz must have been irradiated at least 300 days prior to measurement. - Highlights: ► A blue topaz was radiologically investigated for forensic purposes. ► Detectable activities of 22 Na were found. ► The lack of 7 Be indicates that the gemstone was irradiated >300 d prior to measurement. ► The irradiation was performed by fraudulent intent to give the topaz the blue color

  4. Proton induced nuclear reactions on natural antimony up to 17 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Elbinawi, Alaa; Al-abyad, Mogahed; Hassan, Khaled F. [Atomic Energy Authority, Cairo (Egypt). Cyclotron Facility; Abd-Elmageed, Karima E. [Benha Univ. (Egypt). Dept. of Physics; Ditroi, Ferenc [Hungarian Academy of Sciences, Debrecen (Hungary). Inst. for Nuclear Research (ATOMKI)

    2016-08-01

    The activation cross sections of proton induced reactions on {sup nat}Sb target leading to the formation of the radioisotopes {sup 121m,g,123m}Te were measured. The experimental excitation functions were compared with the theoretical model calculations using the codes EMPIRE-3.1 and TALYS-1.4. The integral yields of the three radionuclides were calculated and the possibility of their production is discussed.

  5. 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.

  6. 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...

  7. Coherent evolution of parahydrogen induced polarisation using laser pump, NMR probe spectroscopy: Theoretical framework and experimental observation.

    Science.gov (United States)

    Halse, Meghan E; Procacci, Barbara; Henshaw, Sarah-Louise; Perutz, Robin N; Duckett, Simon B

    2017-05-01

    We recently reported a pump-probe method that uses a single laser pulse to introduce parahydrogen (p-H 2 ) into a metal dihydride complex and then follows the time-evolution of the p-H 2 -derived nuclear spin states by NMR. We present here a theoretical framework to describe the oscillatory behaviour of the resultant hyperpolarised NMR signals using a product operator formalism. We consider the cases where the p-H 2 -derived protons form part of an AX, AXY, AXYZ or AA'XX' spin system in the product molecule. We use this framework to predict the patterns for 2D pump-probe NMR spectra, where the indirect dimension represents the evolution during the pump-probe delay and the positions of the cross-peaks depend on the difference in chemical shift of the p-H 2 -derived protons and the difference in their couplings to other nuclei. The evolution of the NMR signals of the p-H 2 -derived protons, as well as the transfer of hyperpolarisation to other NMR-active nuclei in the product, is described. The theoretical framework is tested experimentally for a set of ruthenium dihydride complexes representing the different spin systems. Theoretical predictions and experimental results agree to within experimental error for all features of the hyperpolarised 1 H and 31 P pump-probe NMR spectra. Thus we establish the laser pump, NMR probe approach as a robust way to directly observe and quantitatively analyse the coherent evolution of p-H 2 -derived spin order over micro-to-millisecond timescales. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

  8. Nuclear bremsstrahlung in proton induced reactions at 190 MeV (first experiments at AGOR)

    NARCIS (Netherlands)

    Wilschut, HW

    1998-01-01

    An overview is given of the first experiments with the new KVI cyclotron AGOR. First experiments have focused on nuclear bremsstrahlung in few-and many-body reactions. A classical introduction to nuclear bremsstrahlung is given. First results on coherent bremsstrahlung are discussed.

  9. Some characteristics of the CR-39 solid state nuclear-track detector for protons and low energy alpha particles

    International Nuclear Information System (INIS)

    Fonseca, E.S. da.

    1983-01-01

    Experimental results related to certain registration properties of the CR-39 solid state nuclear-track detector for charged particles are presented and discussed. The determination of the CR-39 chemical etching in NaOH and KOH solutions, comprising concentration (2-10N) and temperature effects (50-90 0 C), showed the existence of an inverse proportion between the induction time and the temperature as well as the normal concentration of the solutions. The critical energy and the critical energy-loss rate of CR-39 track detectors for registration of protons were experimentally determined. A number of samples was exposed to 24MeV proton beams in the IEN-CNEN Cyclotron (CV-28), using a scattering chamber with a tantalum thin target and aluminium absorbers in contact with the samples in order to provide the required fluctuation in the scattered beam energy. From the mean track-diameter plotted against incident proton energy for 16h and 24h chemical etching (6.25 NaOH, 70 0 C), and considering 1.5 μm as the minimum observable track-diameter, the values (21.0 + - 1.5) MeV and (22.5 + - 1.5) MeV were deduced, respectively, for the critical energy. From the calculated energy-loss rate versus energy curve, the critical energy-loss rate was evaluated as 24 + - 2 MeV.cm 2 /g. Finally, the CR-39 response for low energy alpha particles (E [pt

  10. Relation between proton and neutron asymptotic normalization coefficients for light mirror nuclei and its relevance for nuclear astrophysics)

    International Nuclear Information System (INIS)

    Timofeyuk, N.K.; Johnson, R.C.; Descouvemont, P.

    2005-01-01

    In this talk, relation between proton and neutron Asymptotic Normalization Coefficients (ANCs) for light mirror nuclei will be discussed. This relation follows from charge symmetry of nucleon-nucleon interactions and is given by a simple approximate analytical formula which involves proton and neutron separation energies, charges of residual nuclei and the range of their strong interaction with the last nucleon. This relation is valid both for particle-bound mirror nuclear levels and for mirror pairs in which one of the levels is a narrow resonance. In the latter case, the width of this resonance is related to the ANC of its mirror particle-stable analog. Our theoretical study of mirror ANCs for several light nuclei within a framework of microscopic two-, three- and four-cluster models, have shown that the ratio of mirror ANCs changes as predicted by the simple approximate analytical formula. We will also compare the results from our microscopic calculations to the predictions of the single-particle model and discuss mirror symmetry of spectroscopic factors and single-particle ANCs. (author)

  11. Cross-sections of (p, xn) nuclear reactions on Pb and Bi by 100 MeV protons

    Energy Technology Data Exchange (ETDEWEB)

    Oranj, Leila Mokhtari; Jung, Nam Suk; Oh, Joo Hee; Lee, Arim; Kim, Dong Hyun; Bae, Oryun; Lee, Hee Seock [POSTECH, Pohang (Korea, Republic of)

    2016-04-15

    The development of high-intensity and high-energy accelerator is gaining interest in Korea, in recent years. Rare Isotope Science Project (RISP), Pohang Accelerator Laboratory X-ray Free Electron Laser (PAL-XFEL), Korea Heavy Ion Medical Accelerator (KHIMA) facilities are being designed. In the frame of above projects, for the safety issue and shielding analysis of the accelerator facility, extensive studies including experimental and simulation on the production yields of residual nuclei induced in the accelerator materials such as Pb, Cu and Bi by protons and heavy ions are in progress. In this work, we measured cross-sections of {sup na}'tPb(p,xn){sup 206,205,204,20{sup ,202}}Bi and {sup 209}Bi(p, xn){sup 207,206,205,204},{sup 203}Po nuclear reactions by the 100-MeV protons. The present experimental data are in good agreement with the results of Titarenkoet al. and Gloris et al.. Experimental data were higher than theoretical data. In other words, results of TALYS code and data in TENDL library underestimated the measured crosss sections and library of TALYS code and TENDL need to be improved.

  12. Microscopic evaluation of nuclear foci (gamma H2AX) in cells irradiated with protons and lithium ions

    International Nuclear Information System (INIS)

    Bracalente, C.; Molinari, Beatriz L.; Duran, Hebe; Ibanez, I.; Palmieri, M.; Kreiner, Andres J.; Burlon, Alejandro; Valda, Alejandro; Davidson, J.; Davidson, M.; Vazquez, Monica; Ozafran, Mabel J.

    2007-01-01

    Full text: The special properties of both physical and biological radiation particles with high-LET (Linear Transfer of Energy) have led to its increased use in cancer therapy. In this work, the effect of high and low LET radiation on cell lines with different radiosensitivity (Irs-20 and CHO-10B2) quantifying the number and size of nuclear foci obtained from histone H2AX (γH2AX) phosphorylation which plays an important role in DNA damage reparation is compared. Foci detection was performed by immunocytochemical methods and fluorescence microscopy. The cells cultures were irradiated with plateau-phase protons (14 MeV, LET: 3 keV/μ), on Bragg peak (3 MeV. LET: 14 KeV/μ) and with Lithium ions (7 MeV, LET: 250 KeV//μ) on the Tandar accelerator. A clonogenic analysis of the two cell lines was made. Irradiation with protons (low LET) showed a significant difference (p [es

  13. Sequence-specific assignments in the 1H NMR spectrum of the human inflammatory protein C5a

    International Nuclear Information System (INIS)

    Zuiderweg, E.R.P.; Mollison, K.W.; Henkin, J.; Carter, G.W.

    1988-01-01

    Full sequence-specific assignments for the 1 H NMR lines of the backbone protons of the human complement factor C5a are described and documented. The results were obtained by largely following the methodology developed by Wuethrich et al. Assignments for the majority of the amino acid side chain protons were obtained by using a comparison of double- and triple-quantum-filtered two-dimensional correlated experiments together with the analysis of relayed coherence transfer spectra. The assignments provide the basis for the determination of the thus far unknown three-dimensional structure of C5a from nuclear Overhauser enhancement distance constraints

  14. Nuclear data evaluations of neutron and proton incidence on Zr, Nb, and W for energy up to 200 MeV

    International Nuclear Information System (INIS)

    Kunieda, Satoshi; Shigyo, Nobuhiro; Ishibashi, Kenji

    2003-01-01

    Neutron and proton nuclear data were evaluated on Zr, Nb, and W for energy up to 200 MeV. To execute optical model calculations, spherical optical potentials were developed to reproduce experimental data for many elements. The GNASH nuclear model code was used to evaluate light-particle production cross sections. For neutron emission, giant resonance correction came to be performed in the code system. (author)

  15. Measurement of target fragments produced by 160 MeV proton beam in aluminum and polyethylene with CR-39 plastic nuclear track detectors

    Czech Academy of Sciences Publication Activity Database

    Ambrožová, Iva; Yasuda, N.; Kodaira, S.; Sihver, L.

    2014-01-01

    Roč. 64, MAY (2014), s. 29-34 ISSN 1350-4487 R&D Projects: GA AV ČR KJB100480901; GA AV ČR IAA100480902; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : target fragments * high-energy protons * Aluminium * Polyethylene * plastic nuclear track detectors * CR-39 Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.213, year: 2014

  16. 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...

  17. 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

  18. Search for the QCD critical point in nuclear collisions at 158A GeV at the CERN Super Proton Synchrotron (SPS)

    NARCIS (Netherlands)

    Anticic, T.; Botje, M.A.J.|info:eu-repo/dai/nl/070139032; Christakoglou, P.; van Leeuwen, M.|info:eu-repo/dai/nl/250599171

    2010-01-01

    Pion production in nuclear collisions at the Super Proton Synchrotron (SPS) is investigated with the aim to search, in a restricted domain of the phase diagram, for power laws in the behavior of correlations that are compatible with critical QCD. We analyzed interactions of nuclei of different sizes

  19. Pattern recognition analysis of proton nuclear magnetic resonance spectra of brain tissue extracts from rats anesthetized with propofol or isoflurane.

    Directory of Open Access Journals (Sweden)

    Hiroshi Kawaguchi

    Full Text Available BACKGROUND: General anesthesia is routinely used as a surgical procedure and its safety has been endorsed by clinical outcomes; however, its effects at the molecular level have not been elucidated. General anesthetics influence glucose metabolism in the brain. However, the effects of anesthetics on brain metabolites other than those related to glucose have not been well characterized. We used a pattern recognition analysis of proton nuclear magnetic resonance spectra to visualize the changes in holistic brain metabolic phenotypes in response to the widely used intravenous anesthetic propofol and the volatile anesthetic isoflurane. METHODOLOGY/PRINCIPAL FINDINGS: Rats were randomized into five groups (n = 7 each group. Propofol and isoflurane were administered to two groups each, for 2 or 6 h. The control group received no anesthesia. Brains were removed directly after anesthesia. Hydrophilic compounds were extracted from excised whole brains and measured by proton nuclear magnetic resonance spectroscopy. All spectral data were processed and analyzed by principal component analysis for comparison of the metabolite profiles. Data were visualized by plotting principal component (PC scores. In the plots, each point represents an individual sample. The propofol and isoflurane groups were clustered separately on the plots, and this separation was especially pronounced when comparing the 6-h groups. The PC scores of the propofol group were clearly distinct from those of the control group, particularly in the 6-h group, whereas the difference in PC scores was more subtle in the isoflurane group and control groups. CONCLUSIONS/SIGNIFICANCE: The results of the present study showed that propofol and isoflurane exerted differential effects on holistic brain metabolism under anesthesia.

  20. Study of nuclear effects in the deuteron and extraction of neutron to proton stucture function ratio

    International Nuclear Information System (INIS)

    Bodek, A.; Rock, S.E.

    1991-06-01

    We performed a combined analysis of electron, muon, neutrino, and anti-neutrino deep inelastic scattering structure functions of hydrogen and deuterium, within the framework of quark-parton model. The neutron to proton structure function ratio was obtained using three different techniques: electron and muon scattering experiments on deuterium and hydrogen by using traditional Fermi motion corrections; extrapolation of the EMC effect on heavy targets to deuterium and free nucleons; and using Be and C data. At high x there is a disagreement between these data. 10 refs., 2 figs

  1. Proton induced nuclear reactions on cadmium up 17 MeV

    International Nuclear Information System (INIS)

    Al-Abyad, M.

    2012-01-01

    The cross-sections of proton induced reactions on nat Cd targets was studied in the energy range from threshold up to 17 MeV, using a stacked-foil irradiation technique and classical gamma-spectroscopy. We measured the formation cross-sections of the radioisotopes 109g,110m,110,111g,113m,114m,115m,116m In The obtained excitation functions were compared with the earlier published data and the theoretical model calculations by the codes ALICE-IPPE, EMPIRE and TALYS .

  2. Inclusive spectra of mesons with large transverse momenta in proton-nuclear collisions at high energies

    International Nuclear Information System (INIS)

    Lykasov, G.I.; Sherkhonov, B.Kh.

    1982-01-01

    Basing on the proposed earlier quark model of hadron-nucleus processes with large transverse momenta psub(perpendicular) the spectra of π +- , K +- meson production with large psub(perpendicular) in proton-nucleus collisions at high energies are calculated. The performed comparison of their dependence of the nucleus-target atomic number A with experimental data shows a good agreement. Theoretical and experimental ratios of inclusive spectra of K +- and π +- mesons in the are compared. Results of calculations show a rather good description of experimental data on large psub(perpendicular) meson production at high energies

  3. Quantitative NMR proton spectroscopy in vivo at 1,5 Tesla and possible applications to investigations of brain metabolism of depressive patients

    International Nuclear Information System (INIS)

    Metzler, D.

    1997-12-01

    Using a clinical magnetic resonance imaging/spectroscopy system 22 patients suffering from bipolar disorders and 22 healthy volunteers were examined by localized in vivo proton spectroscopy. The measurements were performed on a 1.5 Tesla whole body scanner of Siemens AG, Magnetom SP 4000, using the standard head coil (CP). For localization a STEAM sequence was used with an echo times TE of 55 ms. A recovery time of 3500 ms was chosen. The number of acquisitions was 256. The spectra were acquired from voxel volumes of 20 x 30 x 20 mm 3 . Three Gaussian presaturation pulses (CHESS) with subsequent dephasing gradients were used for water suppression. After correction for eddy-current effects and Fast-Fourier transformation the intensities of myo-inositol, choline compounds, creatine together with phospho-creatine, and N-acetylaspartate were evaluated from the spectra. The spectra from the frontal brain of depressed patients and controls revealed mInos/Cr ratios of about 0,4 - 0,5. This lies within the range, which is presumed to be the mInos concentration in 1 H-Magnetic Resonance Spectroscopy studies in human brain in vivo. Concerning the total sample (N = 2 x 22) there were no intergroup differences in the present study. Concluding a subsample of subjects younger than 40 years (N = 2 x 10), depressives showed lower mInos levels than controls in the right frontal lobe. The patients showed a significant positive correlation between age and mInos/Cr in the right frontal lobe, while in the left frontal lobe this could be seen only as a trend. In contrast, NAA/Cr decreased with increasing age. There were neither significant differences between sex nor between hemispheres. (author)

  4. High resolution NMR spectroscopy of synthetic polymers in bulk

    International Nuclear Information System (INIS)

    Komorski, R.A.

    1986-01-01

    The contents of this book are: Overview of high-resolution NMR of solid polymers; High-resolution NMR of glassy amorphous polymers; Carbon-13 solid-state NMR of semicrystalline polymers; Conformational analysis of polymers of solid-state NMR; High-resolution NMR studies of oriented polymers; High-resolution solid-state NMR of protons in polymers; and Deuterium NMR of solid polymers. This work brings together the various approaches for high-resolution NMR studies of bulk polymers into one volume. Heavy emphasis is, of course, given to 13C NMR studies both above and below Tg. Standard high-power pulse and wide-line techniques are not covered

  5. 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

  6. 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

  7. 33S NMR cryogenic probe for taurine detection

    Science.gov (United States)

    Hobo, Fumio; Takahashi, Masato; Maeda, Hideaki

    2009-03-01

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

  8. Petrophysical properties of greensand as predicted from NMR measurements

    DEFF Research Database (Denmark)

    Hossain, Zakir; Grattoni, Carlos A.; Solymar, Mikael

    2011-01-01

    ABSTRACT: Nuclear magnetic resonance (NMR) is a useful tool in reservoir evaluation. The objective of this study is to predict petrophysical properties from NMR T2 distributions. A series of laboratory experiments including core analysis, capillary pressure measurements, NMR T2 measurements...... with macro-pores. Permeability may be predicted from NMR by using Kozeny's equation when surface relaxivity is known. Capillary pressure drainage curves may be predicted from NMR T2 distribution when pore size distribution within a sample is homogeneous....

  9. Method and apparatus for imaging substances in biological samples by nuclear magnetic resonance

    International Nuclear Information System (INIS)

    Shaw, D.

    1984-01-01

    A method of determining the distribution of non-proton nuclei having a magnetic moment in a biological sample is described. It comprises subjecting the sample to a magnetic field, irradiating the sample with RF radiation at a proton magnetic resonance frequency and deriving a first NMR signal, indicative of electromagnetic absorption of the sample at the proton magnetic resonance frequency. A second such NMR signal at the proton resonance frequency is then derived from the sample in the presence of RF radiation at the nuclear magnetic resonance frequency of the non-proton nuclei so as to decouple protons in the sample from the non-proton nuclei. By applying an imaging technique, an image indicative of the spatial variation of the difference between the first and second signals can be produced. Imaging may be performed on the difference between the two NMR signals, or on each NMR signal followed by subtraction of the images. The method can be used to trace how a 13 C-labelled material introduced into a patient, and its breakdown products, become distributed. (author)

  10. Using NMR decay-time measurements to monitor and characterize DNAPL and moisture in subsurface porous media

    International Nuclear Information System (INIS)

    Timothy A. White; Russel C. Hertzog; Christian Straley

    2007-01-01

    Knowing how environmental properties affect dense nonaqueous phase liquid (DNAPL) solvent flow in the subsurface is essential for developing models of flow and transport in the vadose zone necessary for designing remediation and long-term stewardship strategies. For example, one must know if solvents are flowing in water-wetted or solvent-wetted environments, the pore-size distribution of the region containing DNAPLs, and the impact of contaminated plumes and their transport mechanisms in porous media. Our research investigates the capability and limitations of low-field proton nuclear magnetic resonance (NMR) relaxation decay-rate measurements for determining environmental properties affecting DNAPL solvent flow in the subsurface. The measurements that can be performed with the laboratory low-field system can also be performed in situ in the field with the current generation of commercial borehole logging tools. The oil and gas industry uses NMR measurements in deep subsurface, consolidated formations to determine porosity and hydrocarbon content and to estimate formation permeability. These determinations rely on the ability of NMR to distinguish between water and hydrocarbons in the pore space and to obtain the distribution of pore sizes from relaxation decay-rate distributions. In this paper we will show how NMR measurement techniques can be used to characterize, monitor, and evaluate the dynamics of mixed-fluids (water-DNAPL) in unconsolidated near-surface porous environments and describe the use of proton NMR T2 (spin-spin relaxation time) measurements in unconsolidated sandy-soil samples to identify and characterize the presence of DNAPLs in these environments. The potential of NMR decay-rate distributions for characterizing DNAPL fluids in the subsurface and understanding their flow mechanisms has not previously been exploited; however, near-surface unsaturated vadose zone environments do provide unique challenges for using NMR measurements. These

  11. Implementation and verification of nuclear interactions in a Monte-Carlo code for the Procom-ProGam proton therapy planning system

    International Nuclear Information System (INIS)

    Kostyuchenko, V.I.; Makarova, A.S.; Ryazantsev, O.B.; Samarin, S.I.; Uglov, A.S.

    2013-01-01

    Proton interaction with an exposed object material needs to be modeled with account for three basic processes: electromagnetic stopping of protons in matter, multiple coulomb scattering and nuclear interactions. Just the last type of processes is the topic of this paper. Monte Carlo codes are often used to simulate high-energy particle interaction with matter. However, nuclear interaction models implemented in these codes are rather extensive and their use in treatment planning systems requires huge computational resources. We have selected the IThMC code for its ability to reproduce experiments which measure the distribution of the projected ranges of nuclear secondary particles generated by proton beams in a multi-layer Faraday cup. The multi-layer Faraday cup detectors measure charge rather than dose and allow distinguishing between electromagnetic and nuclear interactions. The event generator used in the IThMC code is faster, but less accurate than any other used in testing. Our model of nuclear reactions demonstrates quite good agreement with experiment in the context of their effect on the Bragg peak in therapeutic applications

  12. Study of nuclear reactions involving heavy nuclei and intermediate- and high-energy protons and an application in nuclear reactor physics (ADS); Estudo das reacoes nucleares envolvendo nucleos pesados e protons a energias intermediarias e altas de uma aplicacao em fisica de reatores nucleares (ADS)

    Energy Technology Data Exchange (ETDEWEB)

    Matuoka, Paula Fernanda Toledo

    2016-07-01

    In the present work, intermediate- and high-energy nuclear reactions involving heavy nuclei and protons were studied with the Monte Carlo CRISP (Rio - Ilheus - Sao Paulo Collaboration) model. The most relevant nuclear processes studied were intranuclear cascade and fission-evaporation competition. Preliminary studies showed fair agreement between CRISP model calculation and experimental data of multiplicity of evaporated neutrons (E < 20 MeV) from the p(1200 MeV) + {sup 208}Pb reaction and of spallation residues from the p(1000 MeV) + {sup 208}Pb reaction. The investigation of neutron multiplicity from proton-induced fission of {sup 232}Th up to 85 MeV showed that it was being overestimated by CRISP model; on the other hand, fission cross section were being underestimated. This behavior is due to limitations of the intranuclear cascade model for low-energies (around 50 MeV). The p(1200 MeV) + {sup 208}Pb reaction was selected for the study of a spallation neutron source. High-energy neutrons (E > 20 MeV) were emitted mostly in the intranuclear cascade stage, while evaporation presented larger neutron multiplicity. Fission cross section of 209 mb and spallation cross section of 1788 mb were calculated both in agreement with experimental data. The fission process resulted in a symmetric mass distribution. Another Monte Carlo code, MCNP, was used for radiation transport in order to understand the role of a spallation neutron source in a ADS (Accelerator Driven System) nuclear reactor. Initially, a PWR reactor was simulated to study the isotopic compositions in spent nuclear fuel. As a rst attempt, a spallation neutron source was adapted to an industrial size nuclear reactor. The results showed no evidence of incineration of transuranic elements and modifications were suggested. (author)

  13. Progresses in proton radioactivity studies

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira, L. S., E-mail: flidia@ist.utl.pt [Center of Physics and Engineering of Advanced Materials, CeFEMA and Departamento de Física, Instituto Superior Técnico, Universidade de Lisboa, Avenida Rovisco Pais, P1049-001 Lisbon (Portugal); Maglione, E. [Dipartimento di Fisica e Astronomia “G. Galilei”, Via Marzolo 8, I-35131 Padova, Italy and Istituto Nazionale di Fisica Nucleare, Padova (Italy)

    2016-07-07

    In the present talk, we will discuss recent progresses in the theoretical study of proton radioactivity and their impact on the present understanding of nuclear structure at the extremes of proton stability.

  14. 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.

  15. The Fragmentation of Heavy Nuclei by 13.8 GeV/c Protons as a Contribution to the Study of the Interaction Mechanism and Nuclear Structure

    International Nuclear Information System (INIS)

    Gil Perez, D.

    1967-01-01

    We present he re an global study of the interaction between high- energy particles and heavy nuclei, an interaction which holds obvious interest in relation to the problems of nuclear fragmentation and which, up lo now has only been studied piecemeal. We have used three stacks of photographic emulsions which were irradiated by 13.8 GeV/c protons, 17 GeV/c negative pions and 24 GeV/c protons. All three irradiations took place in a 180 K.G. magnetic field using CERN beams. (Author) 20 refs

  16. First measurement of proton-induced low-momentum dielectron radiation off cold nuclear matter

    Czech Academy of Sciences Publication Activity Database

    Agakishiev, G.; Balanda, A.; Belyaev, A.; Finocchiaro, P.; Guber, F.; Karavicheva, T.; Krása, Antonín; Křížek, Filip; Kugler, Andrej; Markert, J.; Michel, J.; Pechenova, O.; Rustamov, A.; Sobolev, Yuri, G.; Strobele, H.; Tarantola, A.; Teilab, K.; Tlustý, Pavel; Wagner, Vladimír

    2012-01-01

    Roč. 715, 4-5 (2012), s. 304-309 ISSN 0370-2693 R&D Projects: GA MŠk LC07050; GA AV ČR IAA100480803 Keywords : vector-mesons * Rho-meson * collisions Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 4.569, year: 2012

  17. 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...

  18. Proton-proton bremsstrahlung

    International Nuclear Information System (INIS)

    Fearing, H.W.

    1990-01-01

    We summarize some of the information about the nucleon-nucleon force which has been obtained by comparing recent calculations of proton-proton bremsstrahlung with cross section and analyzing power data from the new TRIUMF bremsstrahlung experiment. Some comments are made as to how these results can be extended to neutron-proton bremsstrahlung. (Author) 17 refs., 6 figs

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-08-15

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

  20. 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

  1. Principal component analysis for verifying 1H NMR spectral assignments. The case of 3-aryl (1,2,4)-oxadiazole-5-carbohydrazide benzylidene

    International Nuclear Information System (INIS)

    Silva, Joao Bosco P. da; Malvestiti, Ivani; Hallwass, Fernando; Ramos, Mozart N.; Leite, Lucia F.C. da Costa; Barreiro, Eliezer J.

    2005-01-01

    The 1 H NMR data set of a series of 3-aryl (1,2,4)-oxadiazole-5-carbohydrazide benzylidene derivatives synthesized in our group was analyzed using the chemometric technique of principal component analysis (PCA). Using the original 1H NMR data PCA allowed identifying some misassignments of the proton aromatic chemical shifts. As a consequence of this multivariate analysis, nuclear Overhauser difference experiments were performed to investigate the ambiguity of other assignments of the ortho and meta aromatic hydrogens for the compound with the bromine substituent. The effect of the 1,2,4-oxadiazole group as an electron acceptor, mainly for the hydrogens 12,13, has been highlighted. (author)

  2. Two-dimensional NMR investigations of the dynamic conformations of phospholipids and liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Mei [Univ. of California, Berkeley, CA (United States). Applied Science and Technology

    1996-05-01

    Two-dimensional 13C, 1H, and 31P nuclear magnetic resonance (NMR) techniques are developed and used to study molecular structure and dynamics in liquid-crystalline systems, primarily phospholipids and nematic liquid crystals. NMR spectroscopy characterizes molecular conformation in terms of orientations and distances of molecular segments. In anisotropically mobile systems, this is achieved by measuring motionally-averaged nuclear dipolar couplings and chemical shift anisotropies. The short-range couplings yield useful bond order parameters, while the long-range interactions constrain the overall conformation. In this work, techniques for probing proton dipolar local fields are further developed to obtain highlyresolved dipolar couplings between protons and rare spins. By exploiting variable-angle sample spinning techniques, orientation-sensitive NMR spectra are resolved according to sitespecific isotropic chemical shifts. Moreover, the signs and magnitudes of various short-range dipolar couplings are obtained. They are used in novel theoretical analyses that provide information about segmental orientations and their distributions. Such information is obtained in a model-independent fashion or with physically reasonable assumptions. The structural investigation of phospholipids is focused on the dynam

  3. Cranial anatomy and detection of ischemic stroke in the cat by nuclear magnetic resonance imaging

    International Nuclear Information System (INIS)

    Buonanno, F.S.; Pykett, I.L.; Kistler, J.P.; Vielma, J.; Brady, T.J.; Hinshaw, W.S.; Goldman, M.R.; Newhouse, J.H.; Pohost, G.M.

    1982-01-01

    Proton nuclear magnetic resonance (NMR) images of cat heads were obtained using a small, experimental imaging system. As a prelude to the study of experimental ischemic brain infarction, the normal cat head was imaged for identification of anatomical features. Images of one cat which had undergone ligation of the middle cerebral artery three weeks previously showed brain changes associated with chronic ischemic stroke and compared favorably with findings on computed tomography (CT). The NMR images have millimetric spatial resolution. NMR parameters inherent in the tissues provide intensity variations and are sufficiently sensitive to yield contrast resolution surpassing that of CT

  4. NMR techniques in the study of cardiovascular structure and functions

    International Nuclear Information System (INIS)

    Osbakken, M.; Haselgrove, J.

    1987-01-01

    The chapter titles of this book are: Introduction to NMR Techniques;Theory of NMR Probe Design;Overview of Magnetic Resonance Imaging to Study the Cardiovascular System;Vascular Anatomy and Physiology Studied with NMR Techniques;Assessment of Myocardial Ischemia and Infarction by Nuclear Magnetic Resonance Imaging;The Use of MRI in Congenital Heart Disease;Cardiomyopathies and Myocarditis Studied with NMR Techniques;Determination of Myocardial Mechanical Function with Magnetic Resonance Imaging Techniques;Determination of Flow Using NMR Techniques;The Use of Contrast Agents in Cardiac MRI;Can Cardiovascular Disease Be Effectively Evaluated with NMR Spectroscopy? NMR Studies of ATP Synthesis Reactions in the Isolated Heart;Studies of Intermediary Metabolism in the Heart by 13C NMR Spectroscopy;23Na and 39K NMR Spectroscopic Studies of the Intact Beating Heart;and Evaluation of Skeletal Muscle Metabolism in Patients with Congestive Heart Failure Using Phosphorus Nuclear Magnetic Resonance

  5. 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)

  6. Determination of herb authenticity by low-field NMR.

    Science.gov (United States)

    Preto, M S M; Tavares, M I B; Sebastião, P J O; Azeredo, R B V

    2013-02-15

    The safe use of herbal medicines requires prior authentication of the raw materials used to make them. This is an important step, since the ingestion of herbal preparations or extracts can cause serious health problems. Among the different analytical techniques, nuclear magnetic resonance (NMR) spectroscopy has the advantage of being non-invasive and therefore suitable for the characterization of natural products such as medicinal plants. This work presents a characterisation study of the samples of the popular plant Maytenus ilicifolia, obtained from different commercial producers. This plant is used for the treatment of gastrointestinal disorders, as it possesses antitumorigenic, analgesic, anti-inflammatory and antioxidant properties. The differences in the chemical structure and molecular organisation detected by thermogravimetric analysis (TGA), infrared spectroscopy (FTIR) and nuclear magnetic resonance spectroscopy (NMR) were also investigated by proton nuclear magnetic resonance relaxometry, in particular by fast field cycling (FFC) relaxometry, and relaxometry in the rotating frame. All results confirmed the similarity between the control sample and only one of the plant investigated. The differences detected between the samples could be related to their non-authenticity, due to the non recognise the plant due to the leaves similarity among plants from the same family and/or contamination, due to addition of similar other plants parts to the commercial ones, as they are mixed together this difficulties the acceptation of the plant. Copyright © 2012 Elsevier Ltd. All rights reserved.

  7. Direct 13C NMR Detection in HPLC Hyphenation Mode

    DEFF Research Database (Denmark)

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

    2012-01-01

    Solid phase extraction (SPE) was introduced as a crucial step in the HPLC-SPE-NMR technique to enable online analyte enrichment from which proton-detected NMR experiments on submicrogram amounts from complex mixtures were possible. However, the significance of direct-detected (13)C NMR experiments...... application of HPLC-SPE-NMR analysis using direct-detected (13)C NMR spectra. HPLC column loading, accumulative SPE trappings, and the effect of different elution solvents were evaluated and optimized. A column loading of approximately 600 mug of a prefractionated triterpenoid mixture, six trappings...

  8. Proton pump inhibitor Lansoprazole is a nuclear Liver X Receptor agonist

    Science.gov (United States)

    Cronican, Andrea A.; Fitz, Nicholas F.; Pham, Tam; Fogg, Allison; Kifer, Brionna; Koldamova, Radosveta; Lefterov, Iliya

    2010-01-01

    The liver X receptors (LXRα and LXRβ) are transcription factors that control the expression of genes primarily involved in cholesterol metabolism. In brain, in addition to normal neuronal function, cholesterol metabolism is important for APP proteolytic cleavage, secretase activities, Aβ aggregation and clearance. Particularly significant in this respect is the LXR mediated transcriptional control of APOE, which is the only proven risk factor for late onset Alzheimer’s disease. Using a transactivation reporter assay for screening pharmacologically active compounds and off patent drugs we identified the Proton Pump Inhibitor Lansoprazole as an LXR agonist. In secondary screens and counter-screening assays, it was confirmed that Lansoprazole directly activates LXR, increases the expression of LXR target genes in brain-derived human cell lines, and increases Abca1 and Apo-E protein levels in primary astrocytes derived from wild type but not LXRα/β double knockout mice. Other PPIs activate LXR as well, but the efficiency of activation depends on their structural similarities to Lansoprazole. The identification of widely used, drug with LXR agonist-like activity opens the possibility for systematic preclinical testing in at least two diseases – Alzheimer’s disease and atherosclerosis. PMID:20060385

  9. Analyzing power measurement of pp elastic scattering in the Coulomb-nuclear interference region with the 200-GeV/c polarized-proton beam at Fermilab

    International Nuclear Information System (INIS)

    Akchurin, N.; Langland, J.; Onel, Y.; Bonner, B.E.; Corcoran, M.D.; Cranshaw, J.; Nessi-Tedaldi, F.; Nessi, M.; Nguyen, C.; Roberts, J.B.; Skeens, J.; White, J.L.; Bravar, A.; Giacomich, R.; Penzo, A.; Schiavon, P.; Zanetti, A.; Bystricky, J.; Lehar, F.; de Lesquen, A.; van Rossum, L.; Cossairt, J.D.; Read, A.L.; Derevschikov, A.A.; Matulenko, Y.A.; Meschanin, A.P.; Nurushev, S.B.; Patalakha, D.I.; Rykov, V.L.; Solovyanov, V.L.; Vasiliev, A.N.; Grosnick, D.P.; Hill, D.A.; Laghai, M.; Lopiano, D.; Ohashi, Y.; Shima, T.; Spinka, H.; Stanek, R.W.; Underwood, D.G.; Yokosawa, A.; Funahashi, H.; Goto, Y.; Imai, K.; Itow, Y.; Makino, S.; Masaike, A.; Miyake, K.; Nagamine, T.; Saito, N.; Yamashita, S.; Iwatani, K.; Kuroda, K.; Michalowicz, A.; Luehring, F.C.; Miller, D.H.; Maki, T.; Pauletta, G.; Rappazzo, G.F.; Salvato, G.; Takashima, R.

    1993-01-01

    The analyzing power A N of proton-proton elastic scattering in the Coulomb-nuclear interference region has been measured using the 200-GeV/c Fermilab polarized proton beam. A theoretically predicted interference between the hadronic non-spin-flip amplitude and the electromagnetic spin-flip amplitude is shown for the first time to be present at high energies in the region of 1.5x10 -3 to 5.0x10 -2 (GeV/c) 2 four-momentum transfer squared, and our results are analyzed in connection with theoretical calculations. In addition, the role of possible contributions of the hadronic spin-flip amplitude is discussed

  10. Nuclear-plus-interference-scattering effect on the energy deposition of multi-MeV protons in a dense Be plasma.

    Science.gov (United States)

    Wang, Zhigang; Fu, Zhenguo; He, Bin; Hu, Zehua; Zhang, Ping

    2016-09-01

    The nuclear plus interference scattering (NIS) effect on the stopping power of hot dense beryllium (Be) plasma for multi-MeV protons is theoretically investigated by using the generalized Brown-Preston-Singleton (BPS) model, in which a NIS term is taken into account. The analytical formula of the NIS term is detailedly derived. By using this formula, the density and temperature dependence of the NIS effect is numerically studied, and the results show that the NIS effect becomes more and more important with increasing the plasma temperature or density. Different from the cases of protons traveling through the deuterium-tritium plasmas, for a Be plasma, a prominent oscillation valley structure is observed in the NIS term when the proton's energy is close to E_{p}=7MeV. Furthermore, the penetration distance is remarkably reduced when the NIS term is considered.

  11. Spallation reaction study for fission products in nuclear waste: Cross section measurements for {sup 137}Cs and {sup 90}Sr on proton and deuteron

    Energy Technology Data Exchange (ETDEWEB)

    Wang, H., E-mail: wanghe@ribf.riken.jp [RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Otsu, H.; Sakurai, H.; Ahn, D.S. [RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Aikawa, M. [Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Doornenbal, P.; Fukuda, N.; Isobe, T. [RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Kawakami, S. [Department of Applied Physics, University of Miyazaki, Miyazaki 889-2192 (Japan); Koyama, S. [Department of Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Kubo, T.; Kubono, S.; Lorusso, G. [RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Maeda, Y. [Department of Applied Physics, University of Miyazaki, Miyazaki 889-2192 (Japan); Makinaga, A. [Graduate School of Medicine, Hokkaido University, North-14, West-5, Kita-ku, Sapporo 060-8648 (Japan); Momiyama, S. [Department of Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Nakano, K. [Department of Advanced Energy Engineering Science, Kyushu University, Kasuga, Fukuoka 816-8580 (Japan); Niikura, M. [Department of Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 (Japan); Shiga, Y. [Department of Physics, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima, Tokyo 171-8501 (Japan); RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Söderström, P.-A. [RIKEN Nishina Center, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); and others

    2016-03-10

    We have studied spallation reactions for the fission products {sup 137}Cs and {sup 90}Sr for the purpose of nuclear waste transmutation. The spallation cross sections on the proton and deuteron were obtained in inverse kinematics for the first time using secondary beams of {sup 137}Cs and {sup 90}Sr at 185 MeV/nucleon at the RIKEN Radioactive Isotope Beam Factory. The target dependence has been investigated systematically, and the cross-section differences between the proton and deuteron are found to be larger for lighter spallation products. The experimental data are compared with the PHITS calculation, which includes cascade and evaporation processes. Our results suggest that both proton- and deuteron-induced spallation reactions are promising mechanisms for the transmutation of radioactive fission products.

  12. Observation of strongly forbidden solid effect dynamic nuclear polarization transitions via electron-electron double resonance detected NMR

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Albert A.; Corzilius, Björn; Haze, Olesya; Swager, Timothy M.; Griffin, Robert G., E-mail: rgg@mit.edu [Department of Chemistry and Francis Bitter Magnet Laboratory, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2013-12-07

    We present electron paramagnetic resonance experiments for which solid effect dynamic nuclear polarization transitions were observed indirectly via polarization loss on the electron. This use of indirect observation allows characterization of the dynamic nuclear polarization (DNP) process close to the electron. Frequency profiles of the electron-detected solid effect obtained using trityl radical showed intense saturation of the electron at the usual solid effect condition, which involves a single electron and nucleus. However, higher order solid effect transitions involving two, three, or four nuclei were also observed with surprising intensity, although these transitions did not lead to bulk nuclear polarization—suggesting that higher order transitions are important primarily in the transfer of polarization to nuclei nearby the electron. Similar results were obtained for the SA-BDPA radical where strong electron-nuclear couplings produced splittings in the spectrum of the indirectly observed solid effect conditions. Observation of high order solid effect transitions supports recent studies of the solid effect, and suggests that a multi-spin solid effect mechanism may play a major role in polarization transfer via DNP.

  13. Dynamic NMR Study of Model CMP Slurry Containing Silica Particles as Abrasives

    Science.gov (United States)

    Odeh, F.; Al-Bawab, A.; Li, Y.

    2018-02-01

    Chemical mechanical planarization (CMP) should provide a good surface planarity with minimal surface defectivity. Since CMP slurries are multi-component systems, it is very important to understand the various processes and interactions taking place in such slurries. Several techniques have been employed for such task, however, most of them lack the molecular recognition to investigate molecular interactions without adding probes which in turn increase complexity and might alter the microenvironment of the slurry. Nuclear magnetic resonance (NMR) is a powerful technique that can be employed in such study. The longitudinal relaxation times (T1) of the different components of CMP slurries were measured using Spin Echo-NMR (SE-NMR) at a constant temperature. The fact that NMR is non-invasive and gives information on the molecular level gives more advantage to the technique. The model CMP slurry was prepared in D2O to enable monitoring of T1 for the various components' protons. SE-NMR provide a very powerful tool to study the various interactions and adsorption processes that take place in a model CMP silica based slurry which contains BTA and/or glycine and/or Cu+2 ions. It was found that BTA is very competitive towards complexation with Cu+2 ions and BTA-Cu complex adsorbs on silica surface.

  14. Multiplicities of pions and slow protons in nuclear interactions at relativistic energies

    International Nuclear Information System (INIS)

    Idh, J.

    1993-02-01

    The distributions of the transverse energy and the multiplicity of charged particles in oxygen induced reactions are examined in the Fritiof Monte Carlo model. The shape of the distributions are found to be determined by the distribution of the number of particle-emitting sources, i.e. strings. The fluctuations in particle emission from each string is hidden by these much larger fluctuations. The fluctuations of these distributions when partial phase space coverage is used is well described by purely stochastic emission. Distributions of slow singly-charged fragments in the target region is measured for both hadron and oxygen induced reactions. The distributions extends to much larger values than simulated data from the Monte Carlo models Fritiof 1.7 and Venus 3.14. The hadron induced reactions give distributions that can be reproduced assuming that each participating target nucleon produced fragments according to a geometric distribution, where the average number of fragments per participating target nucleon is target dependent. The extracted average number of produced fragments are similar for proton and pion induced reactions. When the tails of the distributions are studied their extension can be parametrized, and for such an approach a target dependence of A 2/3 is found for all projectiles. The data for 60 and 200 A GeV are almost identical for distributions as well as angular and energy examined distributions. The angular distributions follow an exponential in cos(θ). If the slopes of the angular distributions are examined and target dependences as well as centrality dependences are extracted. For light targets there is a strong target dependence, but for targets heavier than copper there is not any great differences. The centrality dependence is almost negligible for a gold-target but for a copper-target the most central collisions have more forward peaked distributions. (62 refs.)

  15. 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

  16. 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

  17. Measurement of Pion and Proton Response and Longitudinal Shower Profiles up to 20 Nuclear Interaction Lengths with the ATLAS Tile Calorimeter

    CERN Document Server

    Adragna, P; Anderson, K; Antonaki, A; Arabidze, A; Batkova, L; Batusov, V; Beck, H P; Bergeaas Kuutmann, E; Biscarat, C; Blanchot, G; Bogush, A; Bohm, C; Boldea, V; Bosman, M; Bromberg, C; Budagov, J; Burckhart-Chromek, D; Caprini, M; Caloba, L; Calvet, D; Carli, T; Carvalho, J; Cascella, M; Castelo, J; Castillo, M V; Cavalli-Sforza, M; Cavasinni, V; Cerqueira, A S; Clement, C; Cobal, M; Cogswell, F; Constantinescu, S; Costanzo, D; Corso-Radu, A; Cuenca, C; Damazio, D O; Davidek, T; De, K; Del Prete, T; Di Girolamo, B; Dita, S; Djobava, T; Dobson, M; Dotti, A; Downing, R; Efthymiopoulos, I; Eriksson, D; Errede, D; Errede, S; Farbin, A; Fassouliotis, D; Febbraro, R; Fenyuk, A; Ferdi, C; Ferrer, A; Flaminio, V; Francis, D; Fullana, E; Gadomski, S; Gameiro, S; Garde, V; Gellerstedt, K; Giakoumopoulou, V; Gildemeister, O; Gilewsky, V; Giokaris, N; Gollub, N; Gomes, A; Gonzalez, V; Gorini, B; Grenier, P; Gris, P; Gruwe, M; Guarino, V; Guicheney, C; Gupta, A; Haeberli, C; Hakobyan, H; Haney, M; Hellman, S; Henriques, A; Higon, E; Holmgren, S; Hurwitz, M; Huston, J; Iglesias, C; Isaev, A; Jen-La Plante, I; Jon-And, K; Joos, M; Junk, T; Karyukhin, A; Kazarov, A; Khandanyan, H; Khramov, J; Khubua, J; Kolos, S; Korolkov, I; Krivkova, P; Kulchitsky, Y; Kurochkin, Yu; Kuzhir, P; LeCompte, T; Lefevre, R; Lehmann, G; Leitner, R; Lembesi, M; Lesser, J; Li, J; Liablin, M; Lokajicek, M; Lomakin, Y; Lupi, A; Maidanchik, C; Maio, A; Makouski, M; Maliukov, S; Manousakis, A; Mapelli, L; Marques, C; Marroquim, F; Martin, F; Mazzoni, E; Merritt, F; Miagkov, A; Miller, R; Minashvili, I; Miralles, L; Montarou, G; Mosidze, M; Myagkov, A; Nemecek, S; Nessi, M; Nodulman, L; Nordkvist, B; Norniella, O; Novakova, J; Onofre, A; Oreglia, M; Pallin, D; Pantea, D; Petersen, J; Pilcher, J; Pina, J; Pinhao, J; Podlyski, F; Portell Bueso, X; Poveda, J; Pribyl, L; Price, L E; Proudfoot, J; Ramstedt, M; Richards, R; Roda, C; Romanov, V; Rosnet, P; Roy, P; Ruiz, A; Rumiantsev, V; Russakovich, N; Salto, O; Salvachua, B; Sanchis, E; Sanders, H; Santoni, C; Saraiva, J G; Sarri, F; Satsunkevitch, I; Says, L P; Schlager, G; Schlereth, J; Seixas, J M; Sellden, B; Shalanda, N; Shevtsov, P; Shochet, M; Silva, J; Da Silva, P; Simaitis, V; Simonyan, M; Sissakian, A; Sjolin, J; Solans, C; Solodkov, A; Soloviev, I; Solovyanov, O; Sosebee, M; Spano, F; Stanek, R; Starchenko, E; Starovoitov, P; Stavina, P; Suk, M; Sykora, I; Tang, F; Tas, P; Teuscher, R; Tokar, S; Topilin, N; Torres, J; Tremblet, L; Tsiareshka, P; Tylmad, M; Underwood, D; Unel, G; Usai, G; Valero, A; Valkar, S; Valls, J A; Vartapetian, A; Vazeille, F; Vichou, I; Vinogradov, V; Vivarelli, I; Volpi, M; White, A; Zaitsev, A; Zenine, A; Zenis, T

    2010-01-01

    The response of pions and protons in the energy range of 20 to 180 GeV produced at CERN's SPS H8 test beam line in the ATLAS iron-scintillator Tile hadron calorimeter has been measured. The test-beam configuration allowed to measure the longitudinal shower development for pions and protons up to 20 nuclear interaction lengths. It is found that pions penetrate deeper in the calorimeter than protons. However, protons induce showers that are wider laterally to the direction of the impinging particle. Including the measured total energy response, the pion to proton energy ratio and the resolution, all observations are consistent with a higher electromagnetic energy fraction in pion induced showers. The data are compared with GEANT4 simulations using several hadronic physics lists. The measured longitudinal shower profiles are described by an analytical shower parameterization within an accuracy of 5-10%. The amount of energy leaking out behind the calorimeter is determined and parameterised as a function of the b...

  18. A proton nuclear magnetic resonance investigation of proximal histidyl residues in human normal and abnormal hemoglobins: a probe for the heme pocket

    International Nuclear Information System (INIS)

    Takahashi, S.; Lin, A.K.L.; Ho, C.

    1982-01-01

    Proton nuclear magnetic resonance spectroscopy at 250 MHz has been used to investigate the conformations of proximal histidyl residues of human normal adult hemoglobin, hemoglobin Kempsey [K145(HC2) Tyr #betta# Asp], and hemoglobin McKees Rocks [K145(HC2) Tyr #betta# Term] around neutral pH in H 2 O at 27 0 C, all in the deoxy form. Two resonances that occur between 58 and 76 ppm downfield from the water proton signal have been assigned to the hyperfine shifted proximal histidyl NH-exchangeable protons of the J and K-chains of deoxyhemoglobin. These two resonances are sensitive to the quaternary state of hemoglobin, amino acid substitutions in the J 1 K 2 -subunit interface and in the carboxy-terminal region of the K-chain, and the addition of organic phosphates. The experimental results show that there are differences in the heme pockets among these four hemoglobins studied. The structural and dynamic information derived from the hyperfine shifted proximal histidyl NH-exchangeable proton resonances complement that obtained from the ferrous hyperfine shifted and exchangeable proton resonances of deoxyhemoglobin over the spectral region from 5 to 20 ppm downfield from H 2 O. The relationship between these findings and Perutz's stereochemical mechanism for the cooperative oxygenation of hemoglobin is discussed

  19. Measurement of pion and proton response and longitudinal shower profiles up to 20 nuclear interaction lengths with the ATLAS Tile calorimeter

    Energy Technology Data Exchange (ETDEWEB)

    Adragna, P [Pisa University and INFN, Pisa (Italy); Alexa, C [National Institute for Physics and Nuclear Engineering, Bucharest (Romania); Anderson, K [University of Chicago, Chicago, IL (United States); Antonaki, A; Arabidze, A [University of Athens, Athens (Greece); Batkova, L [Comenius University, Bratislava (Slovakia); Batusov, V [JINR, Dubna (Russian Federation); Beck, H P [Laboratory for High Energy Physics, University of Bern (Switzerland); Bergeaas Kuutmann, E [Stockholm University, Stockholm (Sweden); Biscarat, C [LPC Clermont-Ferrand, Universite Blaise Pascal, Clermont-Ferrand (France); Blanchot, G [CERN, Geneva (Switzerland); Bogush, A [Institute of Physics, National Academy of Sciences, Minsk (Belarus); Bohm, C [Stockholm University, Stockholm (Sweden); Boldea, V [National Institute for Physics and Nuclear Engineering, Bucharest (Romania); Bosman, M [Institut de Fisica d' Altes Energies, Universitat Autonoma de Barcelona, Barcelona (Spain); Bromberg, C [Michigan State University, East Lansing, MI (United States); Budagov, J [JINR, Dubna (Russian Federation); Burckhart-Chromek, D [CERN, Geneva (Switzerland); Caprini, M [National Institute for Physics and Nuclear Engineering, Bucharest (Romania); Caloba, L [COPPE/EE/UFRJ, Rio de Janeiro (Brazil)

    2010-04-01

    The response of pions and protons in the energy range of 20-180 GeV, produced at CERN's SPS H8 test-beam line in the ATLAS iron-scintillator Tile hadron calorimeter, has been measured. The test-beam configuration allowed the measurement of the longitudinal shower development for pions and protons up to 20 nuclear interaction lengths. It was found that pions penetrate deeper in the calorimeter than protons. However, protons induce showers that are wider laterally to the direction of the impinging particle. Including the measured total energy response, the pion-to-proton energy ratio and the resolution, all observations are consistent with a higher electromagnetic energy fraction in pion-induced showers. The data are compared with GEANT4 simulations using several hadronic physics lists. The measured longitudinal shower profiles are described by an analytical shower parametrization within an accuracy of 5-10%. The amount of energy leaking out behind the calorimeter is determined and parametrized as a function of the beam energy and the calorimeter depth. This allows for a leakage correction of test-beam results in the standard projective geometry.

  20. Measurement of pion and proton response and longitudinal shower profiles up to 20 nuclear interaction lengths with the ATLAS Tile calorimeter

    International Nuclear Information System (INIS)

    Adragna, P.; Alexa, C.; Anderson, K.; Antonaki, A.; Arabidze, A.; Batkova, L.; Batusov, V.; Beck, H.P.; Bergeaas Kuutmann, E.; Biscarat, C.; Blanchot, G.; Bogush, A.; Bohm, C.; Boldea, V.; Bosman, M.; Bromberg, C.; Budagov, J.; Burckhart-Chromek, D.; Caprini, M.; Caloba, L.

    2010-01-01

    The response of pions and protons in the energy range of 20-180 GeV, produced at CERN's SPS H8 test-beam line in the ATLAS iron-scintillator Tile hadron calorimeter, has been measured. The test-beam configuration allowed the measurement of the longitudinal shower development for pions and protons up to 20 nuclear interaction lengths. It was found that pions penetrate deeper in the calorimeter than protons. However, protons induce showers that are wider laterally to the direction of the impinging particle. Including the measured total energy response, the pion-to-proton energy ratio and the resolution, all observations are consistent with a higher electromagnetic energy fraction in pion-induced showers. The data are compared with GEANT4 simulations using several hadronic physics lists. The measured longitudinal shower profiles are described by an analytical shower parametrization within an accuracy of 5-10%. The amount of energy leaking out behind the calorimeter is determined and parametrized as a function of the beam energy and the calorimeter depth. This allows for a leakage correction of test-beam results in the standard projective geometry.

  1. Proton therapy physics

    CERN Document Server

    2012-01-01

    Proton Therapy Physics goes beyond current books on proton therapy to provide an in-depth overview of the physics aspects of this radiation therapy modality, eliminating the need to dig through information scattered in the medical physics literature. After tracing the history of proton therapy, the book summarizes the atomic and nuclear physics background necessary for understanding proton interactions with tissue. It describes the physics of proton accelerators, the parameters of clinical proton beams, and the mechanisms to generate a conformal dose distribution in a patient. The text then covers detector systems and measuring techniques for reference dosimetry, outlines basic quality assurance and commissioning guidelines, and gives examples of Monte Carlo simulations in proton therapy. The book moves on to discussions of treatment planning for single- and multiple-field uniform doses, dose calculation concepts and algorithms, and precision and uncertainties for nonmoving and moving targets. It also exami...

  2. Neutron-proton scattering at next-to-next-to-leading order in Nuclear Lattice Effective Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    Alarcon, Jose Manuel [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Bonn (Germany); Thomas Jefferson National Accelerator Facility, Theory Center, Newport News, VA (United States); Du, Dechuan; Laehde, Timo A.; Li, Ning; Lu, Bing-Nan; Luu, Thomas [Institute for Advanced Simulation, Institut fuer Kernphysik, and Juelich Center for Hadron Physics, Forschungszentrum Juelich, Juelich (Germany); Klein, Nico [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Bonn (Germany); Lee, Dean [North Carolina State University, Department of Physics, Raleigh, NC (United States); Meissner, Ulf G. [Universitaet Bonn, Helmholtz-Institut fuer Strahlen- und Kernphysik and Bethe Center for Theoretical Physics, Bonn (Germany); Institute for Advanced Simulation, Institut fuer Kernphysik, and Juelich Center for Hadron Physics, Forschungszentrum Juelich, Juelich (Germany); Forschungszentrum Juelich, JARA - High Performance Computing, Juelich (Germany)

    2017-05-15

    We present a systematic study of neutron-proton scattering in Nuclear Lattice Effective Field Theory (NLEFT), in terms of the computationally efficient radial Hamiltonian method. Our leading-order (LO) interaction consists of smeared, local contact terms and static one-pion exchange. We show results for a fully non-perturbative analysis up to next-to-next-to-leading order (NNLO), followed by a perturbative treatment of contributions beyond LO. The latter analysis anticipates practical Monte Carlo simulations of heavier nuclei. We explore how our results depend on the lattice spacing a, and estimate sources of uncertainty in the determination of the low-energy constants of the next-to-leading-order (NLO) two-nucleon force. We give results for lattice spacings ranging from a = 1.97 fm down to a = 0.98 fm, and discuss the effects of lattice artifacts on the scattering observables. At a = 0.98 fm, lattice artifacts appear small, and our NNLO results agree well with the Nijmegen partial-wave analysis for S-wave and P-wave channels. We expect the peripheral partial waves to be equally well described once the lattice momenta in the pion-nucleon coupling are taken to coincide with the continuum dispersion relation, and higher-order (N3LO) contributions are included. We stress that for center-of-mass momenta below 100 MeV, the physics of the two-nucleon system is independent of the lattice spacing. (orig.)

  3. Neutron-proton bremsstrahlung from intermediate energy heavy-ion reactions as a probe of the nuclear symmetry energy?

    International Nuclear Information System (INIS)

    Yong, G.-C.; Li Baoan; Chen Liewen

    2008-01-01

    Hard photons from neutron-proton bremsstrahlung in intermediate energy heavy-ion reactions are examined as a potential probe of the nuclear symmetry energy within a transport model. Effects of the symmetry energy on the yields and spectra of hard photons are found to be generally smaller than those due to the currently existing uncertainties of both the in-medium nucleon-nucleon cross sections and the photon production probability in the elementary process pn→pnγ. Very interestingly, nevertheless, the ratio of hard photon spectra R 1/2 (γ) from two reactions using isotopes of the same element is not only approximately independent of these uncertainties but also quite sensitive to the symmetry energy. For the head-on reactions of 132 Sn + 124 Sn and 112 Sn + 112 Sn at E beam /A=50 MeV, for example, the R 1/2 (γ) displays a rise up to 15% when the symmetry energy is reduced by about 20% at ρ=1.3ρ 0 which is the maximum density reached in these reactions

  4. Proton and carbon-13 nuclear magnetic resonance studies of the effects of retinal on the dynamic structure and stability of lipid bilayer

    International Nuclear Information System (INIS)

    Inoue, Yoshio; Hanafusa, Yoshito; Toda, Masakazu; Chujo, Riichiro

    1982-01-01

    The effects of retinal and vitamin A on the dynamic structure and stability of hen egg yolk lecithin bilayers have been studied by means of carbon-13 and proton NMR spectroscopies. 13 C spin-lattice relaxation and paramagnetic ion permeability studies on lecithin bilayers indicate a marked decrease in flexibility of the lipid acyl chain and a breakdown of membrane impermeableness to ion by the intercalated all-trans- and 11-cis-retinal, whereas the effect of incorporated vitamin A on the fluidity of bilayers is small and its impermeableness to ion remains effective even in the presence of higher concentration of vitamin A. The experimental results are discussed in connection with the mechanism of the permeability change in photoreceptive disk membrane. (author)

  5. EM Transition Sum Rules Within the Framework of sdg Proton-Neutron Interacting Boson Model, Nuclear Pair Shell Model and Fermion Dynamical Symmetry Model

    Science.gov (United States)

    Zhao, Yumin

    1997-07-01

    By the techniques of the Wick theorem for coupled clusters, the no-energy-weighted electromagnetic sum-rule calculations are presented in the sdg neutron-proton interacting boson model, the nuclear pair shell model and the fermion-dynamical symmetry model. The project supported by Development Project Foundation of China, National Natural Science Foundation of China, Doctoral Education Fund of National Education Committee, Fundamental Research Fund of Southeast University

  6. Speech to be delivered by Mr. François de Rose, president of Council of the european organization for nuclear research on the occasion of the inauguration of the CERN proton synchrotron on 5 february 1960

    CERN Multimedia

    CERN Press Office. Geneva

    1960-01-01

    Speech to be delivered by Mr. François de Rose, president of Council of the european organization for nuclear research on the occasion of the inauguration of the CERN proton synchrotron on 5 february 1960

  7. RNA-binding domain of the A protein component of the U1 small nuclear ribonucleoprotein analyzed by NMR spectroscopy is structurally similar to ribosomal proteins

    International Nuclear Information System (INIS)

    Hoffman, D.W.; Query, C.C.; Golden, B.L.; White, S.W.; Keene, J.D.

    1991-01-01

    An RNA recognition motif (RRM) of ∼80 amino acids constitutes the core of RNA-binding domains found in a large family of proteins involved in RNA processing. The U1 RNA-binding domain of the A protein component of the human U1 small nuclear ribonucleoprotein (RNP), which encompasses the RRM sequence, was analyzed by using NMR spectroscopy. The domain of the A protein is a highly stable monomer in solution consisting of four antiparallel β-strands and two α-helices. The highly conserved RNP1 and RNP2 consensus sequences, containing residues previously suggested to be involved in nucleic acid binding, are juxtaposed in adjacent β-strands. Conserved aromatic side chains that are critical for RNA binding are clustered on the surface to the molecule adjacent to a variable loop that influences recognition of specific RNA sequences. The secondary structure and topology of the RRM are similar to those of ribosomal proteins L12 and L30, suggesting a distant evolutionary relationship between these two types of RNA-associated proteins

  8. Towards an automated tool to evaluate the impact of the nuclear modification of the gluon density on quarkonium, D and B meson production in proton-nucleus collisions

    CERN Document Server

    Lansberg, Jean-Philippe

    2016-12-27

    We propose a simple and model-independent procedure to account for the impact of the nuclear modification of the gluon density as encoded in nuclear collinear PDF sets on two-to-two partonic hard processes in proton-nucleus collisions. This applies to a good approximation to quarkonium, D and B meson production, generically referred to H. Our procedure consists in parametrising the square of the parton scattering amplitude, A_{gg -> H X} and constraining it from the proton-proton data. Doing so, we have been able to compute the corresponding nuclear modification factors for J/psi, Upsilon and D^0 as a function of y and P_T at sqrt(s_NN)=5 and 8 TeV in the kinematics of the various LHC experiments in a model independent way. It is of course justified since the most important ingredient in such evaluations is the probability of each kinematical configuration. Our computations for D mesons can also be extended to B meson production. To further illustrate the potentiality of the tool, we provide --for the first t...

  9. Quantitative analysis of water heavy by NMR spectroscopy; aplicacion de la resonancia magnetica nuclear al analisis cuantitativo de agua pesada

    Energy Technology Data Exchange (ETDEWEB)

    Gomez Gil, V

    1975-07-01

    Nuclear Magnetic Resonance has been applied to a wide variety of quantitative problems. A typical example has been the determination of isotopic composition. In this paper two different analytical methods for the determination of water in deuterium oxide are described. The first one, employs acetonitril as an internal standard compound and in the second one calibration curve of signal integral curve versus amount of D{sub 2}O is constructed. Both methods give results comparable to those of mass spectrometry of IR spectroscopy. (Author) 5 refs.

  10. Proton therapy

    International Nuclear Information System (INIS)

    Jongen, Y.

    1995-01-01

    Ideal radiotherapy deposits a large amount of energy in the tumour volume, and none in the surrounding healthy tissues. Proton therapy comes closer to this goal because of a greater concentration of dose, well defined proton ranges and points of energy release which are precisely known - the Bragg peak1. In the past, the development of clinical proton therapy has been hampered by complexity, size, and cost. To be clinically effective, energies of several hundred MeV are required; these were previously unavailable for hospital installations, and pioneering institutions had to work with complex, inadequate equipment originally intended for nuclear physics research. Recently a number of specialist organizations and commercial companies have been working on dedicated systems for proton therapy. One, IBA of Belgium, has equipment for inhouse hospital operation which encompasses a complete therapy centre, delivered as a turnkey package and incorporating a compact, automated, higher energy cyclotron with isocentric gantries. Their system will be installed at Massachusetts General Hospital, Boston. The proton therapy system comprises: - a 235 MeV isochronous cyclotron to deliver beams of up to 1.5 microamps, but with a hardware limitation to restrict the maximum possible dose; - variable energy beam (235 to 70 MeV ) with energy spread and emittance verification; - a beam transport and switching system to connect the exit of the energy selection system to the entrances of a number of gantries and fixed beamlines. Along the beam transport system, the beam characteristics are monitored with non-interceptive multiwire ionization chambers for automatic tuning; - gantries fitted with nozzles and beamline elements for beam control; both beam scattering and beam wobbling techniques are available for shaping the beam;

  11. Broad line and pulsed NMR study of molecular motion in furfuryl alcohol resins

    International Nuclear Information System (INIS)

    Glowinkowski, S.; Pajak, Z.

    1978-01-01

    Broad line and pulsed nuclear magnetic resonance studies are carried out on a number of furfuryl alcohol resins differentiated by viscosity. Proton NMR spectra and relaxation times T 1 and Tsub(1rho) are measured over a wide temperature range and the results are interpreted in terms of molecular motion. The marked decrease in second moment and existence of high temperature spin-lattice relaxation times minima are presumed to result from rotational motion of polymer chains. The relaxation processes at low temperature are believed to be due to rotational motion of methyl endgroup and paramagnetic centres. (author)

  12. 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

  13. Metabolomics by Proton High-Resolution Magic-Angle-Spinning Nuclear Magnetic Resonance of Tomato Plants Treated with Two Secondary Metabolites Isolated from Trichoderma.

    Science.gov (United States)

    Mazzei, Pierluigi; Vinale, Francesco; Woo, Sheridan Lois; Pascale, Alberto; Lorito, Matteo; Piccolo, Alessandro

    2016-05-11

    Trichoderma fungi release 6-pentyl-2H-pyran-2-one (1) and harzianic acid (2) secondary metabolites to improve plant growth and health protection. We isolated metabolites 1 and 2 from Trichoderma strains, whose different concentrations were used to treat seeds of Solanum lycopersicum. The metabolic profile in the resulting 15 day old tomato leaves was studied by high-resolution magic-angle-spinning nuclear magnetic resonance (HRMAS NMR) spectroscopy directly on the whole samples without any preliminary extraction. Principal component analysis (PCA) of HRMAS NMR showed significantly enhanced acetylcholine and γ-aminobutyric acid (GABA) content accompanied by variable amount of amino acids in samples treated with both Trichoderma secondary metabolites. Seed germination rates, seedling fresh weight, and the metabolome of tomato leaves were also dependent upon doses of metabolites 1 and 2 treatments. HRMAS NMR spectroscopy was proven to represent a rapid and reliable technique for evaluating specific changes in the metabolome of plant leaves and calibrating the best concentration of bioactive compounds required to stimulate plant growth.

  14. 13C nuclear magnetic resonance data of lanosterol derivatives—Profiling the steric topology of the steroid skeleton via substituent effects on its 13C NMR

    Science.gov (United States)

    Dias, Jerry Ray; Gao, Hongwu

    2009-12-01

    The 13C NMR spectra of over 24 tetracyclic triterpenoid derivatives have been structurally analyzed. The 13C NMR chemical shifts allow one to probe the steric topology of the rigid steroid skeleton and inductive effects of its substituents. Use of deuterium labeling in chemical shift assignment and B-ring aromatic terpenoids are also featured.

  15. 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

  16. Free radicals imaged in vivo in the rat by using proton-electron double-resonance imaging

    International Nuclear Information System (INIS)

    Lurie, D.J.; Nicholson, Ian; Foster, M.A.; Mallard, J.R.

    1990-01-01

    A new technique called proton-electron double-resonance imaging is described for imaging free radicals in aqueous samples. The method is a combination of proton NMR imaging with nuclear electron double resonance. The results of using this technique to image free radicals in vivo in the rat are presented. Rats were injected intravenously with a nitroxide free radical solution and a series of images was obtained from which the clearance of the free radical through the liver and kidneys could be observed. (author)

  17. Proton NMR-based metabolite analyses of archived serial paired serum and urine samples from myeloma patients at different stages of disease activity identifies acetylcarnitine as a novel marker of active disease.

    Directory of Open Access Journals (Sweden)

    Alessia Lodi

    Full Text Available BACKGROUND: Biomarker identification is becoming increasingly important for the development of personalized or stratified therapies. Metabolomics yields biomarkers indicative of phenotype that can be used to characterize transitions between health and disease, disease progression and therapeutic responses. The desire to reproducibly detect ever greater numbers of metabolites at ever diminishing levels has naturally nurtured advances in best practice for sample procurement, storage and analysis. Reciprocally, since many of the available extensive clinical archives were established prior to the metabolomics era and were not processed in such an 'ideal' fashion, considerable scepticism has arisen as to their value for metabolomic analysis. Here we have challenged that paradigm. METHODS: We performed proton nuclear magnetic resonance spectroscopy-based metabolomics on blood serum and urine samples from 32 patients representative of a total cohort of 1970 multiple myeloma patients entered into the United Kingdom Medical Research Council Myeloma IX trial. FINDINGS: Using serial paired blood and urine samples we detected metabolite profiles that associated with diagnosis, post-treatment remission and disease progression. These studies identified carnitine and acetylcarnitine as novel potential biomarkers of active disease both at diagnosis and relapse and as a mediator of disease associated pathologies. CONCLUSIONS: These findings show that samples conventionally processed and archived can provide useful metabolomic information that has important implications for understanding the biology of myeloma, discovering new therapies and identifying biomarkers potentially useful in deciding the choice and application of therapy.

  18. O-17 NMR measurement of water

    International Nuclear Information System (INIS)

    Fukazawa, Nobuyuki

    1990-01-01

    Recently, attention has been paid to the various treatment of water and the utilization of water by magnetic treatment, electric field treatment and so on. It has been said that by these treatments, the change in the properties of water arises. The state of this treated water cannot be explained by the properties of water from conventional physical and chemical standpoints. In addition, the method of measurement of whether the change arose or not is not yet determined. It is necessary to establish the method of measurement for the basic state of water. In this study, O-17 NMR which observes the state of water directly at molecular or atomic level was investigated as the method of measuring water. The measurement of O-17 NMR was carried out with a JNR 90Q FT NMR of Fourier transformation type of JEOL Ltd. The experimental method and the results are reported. The result of measurement of the O-17 NMR spectrum for distilled ion exchange water is shown. It is know that it has very wide line width as compared with the NMR spectra of protons and C-13. The relative sensitivity of O-17 observation is about 1/100,000 of that of protons. As to the information on the state of water obtained by O-17 NMR, there are chemical shift and line width. As temperature rose, the line width showed decrease, which seemed to be related to the decrease of hydrogen combination. (K.I.)

  19. 1H NMR relaxometry as an indicator of setting and water depletion during cement hydration

    International Nuclear Information System (INIS)

    Wang, Biyun; Faure, Paméla; Thiéry, Mickaël; Baroghel-Bouny, Véronique

    2013-01-01

    Proton nuclear magnetic resonance relaxometry has been used to detect setting and microstructure evolution during cement hydration. NMR measurements were performed since casting, during setting and until hardening (from 0 to 3 days). The mobility of water molecules was assessed by an analysis focused on the diagram of longitudinal relaxation time T 1 generated by an Inversion Recovery sequence. The initial stiffening of the solid network was identified by an analysis of the relaxation rate 1/T 1 . The kinetics of water depletion was investigated by using a simple one-pulse acquisition sequence. In parallel, conventional techniques (Vicat needle and temperature monitoring), as well as numerical simulations of hydration, were used to complement and validate these NMR results. Cement pastes and mortars with different water-to-cement ratios made of grey or white OPCs were tested. Furthermore, the effects of the addition of sand, super-plasticizer and silica fume on the hydration kinetics were investigated

  20. Study of relaxation times of nanocomposites of starch/montmorillonite employing low field NMR

    International Nuclear Information System (INIS)

    Brito, Luciana M.; Tavares, Maria Ines B.

    2011-01-01

    Due to its various applications and features, especially in therapies for controlled release of pharmaceuticals, polymers are among the most widely used excipients in pharmaceutical technology. One of the most promising nanocomposites is formed from organic polymer and inorganic clay minerals. Nanocomposites of starch/montmorillonite were prepared employing solution intercalation and characterized by proton spin-lattice relaxation time, through NMR relaxometry. The characterization of nanocomposites was done by X-ray diffraction and by nuclear magnetic resonance. The results showed that nanostructured films were obtained by intercalation from solution. Furthermore, the use of low field NMR, T1H, provided more precise information about the movement of materials, being complementary to the results obtained by X-ray diffraction. (author)