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  1. Stochastic modelling of the monthly average maximum and minimum temperature patterns in India 1981-2015

    Science.gov (United States)

    Narasimha Murthy, K. V.; Saravana, R.; Vijaya Kumar, K.

    2018-04-01

    The paper investigates the stochastic modelling and forecasting of monthly average maximum and minimum temperature patterns through suitable seasonal auto regressive integrated moving average (SARIMA) model for the period 1981-2015 in India. The variations and distributions of monthly maximum and minimum temperatures are analyzed through Box plots and cumulative distribution functions. The time series plot indicates that the maximum temperature series contain sharp peaks in almost all the years, while it is not true for the minimum temperature series, so both the series are modelled separately. The possible SARIMA model has been chosen based on observing autocorrelation function (ACF), partial autocorrelation function (PACF), and inverse autocorrelation function (IACF) of the logarithmic transformed temperature series. The SARIMA (1, 0, 0) × (0, 1, 1)12 model is selected for monthly average maximum and minimum temperature series based on minimum Bayesian information criteria. The model parameters are obtained using maximum-likelihood method with the help of standard error of residuals. The adequacy of the selected model is determined using correlation diagnostic checking through ACF, PACF, IACF, and p values of Ljung-Box test statistic of residuals and using normal diagnostic checking through the kernel and normal density curves of histogram and Q-Q plot. Finally, the forecasting of monthly maximum and minimum temperature patterns of India for the next 3 years has been noticed with the help of selected model.

  2. Accurate computations of monthly average daily extraterrestrial irradiation and the maximum possible sunshine duration

    International Nuclear Information System (INIS)

    Jain, P.C.

    1985-12-01

    The monthly average daily values of the extraterrestrial irradiation on a horizontal plane and the maximum possible sunshine duration are two important parameters that are frequently needed in various solar energy applications. These are generally calculated by solar scientists and engineers each time they are needed and often by using the approximate short-cut methods. Using the accurate analytical expressions developed by Spencer for the declination and the eccentricity correction factor, computations for these parameters have been made for all the latitude values from 90 deg. N to 90 deg. S at intervals of 1 deg. and are presented in a convenient tabular form. Monthly average daily values of the maximum possible sunshine duration as recorded on a Campbell Stoke's sunshine recorder are also computed and presented. These tables would avoid the need for repetitive and approximate calculations and serve as a useful ready reference for providing accurate values to the solar energy scientists and engineers

  3. Table for monthly average daily extraterrestrial irradiation on horizontal surface and the maximum possible sunshine duration

    International Nuclear Information System (INIS)

    Jain, P.C.

    1984-01-01

    The monthly average daily values of the extraterrestrial irradiation on a horizontal surface (H 0 ) and the maximum possible sunshine duration are two important parameters that are frequently needed in various solar energy applications. These are generally calculated by scientists each time they are needed and by using the approximate short-cut methods. Computations for these values have been made once and for all for latitude values of 60 deg. N to 60 deg. S at intervals of 1 deg. and are presented in a convenient tabular form. Values of the maximum possible sunshine duration as recorded on a Campbell Stoke's sunshine recorder are also computed and presented. These tables should avoid the need for repetition and approximate calculations and serve as a useful ready reference for solar energy scientists and engineers. (author)

  4. Calculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopy

    KAUST Repository

    Abdul Jameel, Abdul Gani

    2016-04-22

    Heavy fuel oil (HFO) is primarily used as fuel in marine engines and in boilers to generate electricity. Nuclear Magnetic Resonance (NMR) is a powerful analytical tool for structure elucidation and in this study, 1H NMR and 13C NMR spectroscopy were used for the structural characterization of 2 HFO samples. The NMR data was combined with elemental analysis and average molecular weight to quantify average molecular parameters (AMPs), such as the number of paraffinic carbons, naphthenic carbons, aromatic hydrogens, olefinic hydrogens, etc. in the HFO samples. Recent formulae published in the literature were used for calculating various derived AMPs like aromaticity factor 〖(f〗_a), C/H ratio, average paraffinic chain length (¯n), naphthenic ring number 〖(R〗_N), aromatic ring number〖 (R〗_A), total ring number〖 (R〗_T), aromatic condensation index (φ) and aromatic condensation degree (Ω). These derived AMPs help in understanding the overall structure of the fuel. A total of 19 functional groups were defined to represent the HFO samples, and their respective concentrations were calculated by formulating balance equations that equate the concentration of the functional groups with the concentration of the AMPs. Heteroatoms like sulfur, nitrogen, and oxygen were also included in the functional groups. Surrogate molecules were finally constructed to represent the average structure of the molecules present in the HFO samples. This surrogate molecule can be used for property estimation of the HFO samples and also serve as a surrogate to represent the molecular structure for use in kinetic studies.

  5. Calculation of average molecular parameters, functional groups, and a surrogate molecule for heavy fuel oils using 1H and 13C NMR spectroscopy

    KAUST Repository

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

    2016-01-01

    Heavy fuel oil (HFO) is primarily used as fuel in marine engines and in boilers to generate electricity. Nuclear Magnetic Resonance (NMR) is a powerful analytical tool for structure elucidation and in this study, 1H NMR and 13C NMR spectroscopy were used for the structural characterization of 2 HFO samples. The NMR data was combined with elemental analysis and average molecular weight to quantify average molecular parameters (AMPs), such as the number of paraffinic carbons, naphthenic carbons, aromatic hydrogens, olefinic hydrogens, etc. in the HFO samples. Recent formulae published in the literature were used for calculating various derived AMPs like aromaticity factor 〖(f〗_a), C/H ratio, average paraffinic chain length (¯n), naphthenic ring number 〖(R〗_N), aromatic ring number〖 (R〗_A), total ring number〖 (R〗_T), aromatic condensation index (φ) and aromatic condensation degree (Ω). These derived AMPs help in understanding the overall structure of the fuel. A total of 19 functional groups were defined to represent the HFO samples, and their respective concentrations were calculated by formulating balance equations that equate the concentration of the functional groups with the concentration of the AMPs. Heteroatoms like sulfur, nitrogen, and oxygen were also included in the functional groups. Surrogate molecules were finally constructed to represent the average structure of the molecules present in the HFO samples. This surrogate molecule can be used for property estimation of the HFO samples and also serve as a surrogate to represent the molecular structure for use in kinetic studies.

  6. Maximum-likelihood model averaging to profile clustering of site types across discrete linear sequences.

    Directory of Open Access Journals (Sweden)

    Zhang Zhang

    2009-06-01

    Full Text Available A major analytical challenge in computational biology is the detection and description of clusters of specified site types, such as polymorphic or substituted sites within DNA or protein sequences. Progress has been stymied by a lack of suitable methods to detect clusters and to estimate the extent of clustering in discrete linear sequences, particularly when there is no a priori specification of cluster size or cluster count. Here we derive and demonstrate a maximum likelihood method of hierarchical clustering. Our method incorporates a tripartite divide-and-conquer strategy that models sequence heterogeneity, delineates clusters, and yields a profile of the level of clustering associated with each site. The clustering model may be evaluated via model selection using the Akaike Information Criterion, the corrected Akaike Information Criterion, and the Bayesian Information Criterion. Furthermore, model averaging using weighted model likelihoods may be applied to incorporate model uncertainty into the profile of heterogeneity across sites. We evaluated our method by examining its performance on a number of simulated datasets as well as on empirical polymorphism data from diverse natural alleles of the Drosophila alcohol dehydrogenase gene. Our method yielded greater power for the detection of clustered sites across a breadth of parameter ranges, and achieved better accuracy and precision of estimation of clusters, than did the existing empirical cumulative distribution function statistics.

  7. An Invariance Property for the Maximum Likelihood Estimator of the Parameters of a Gaussian Moving Average Process

    OpenAIRE

    Godolphin, E. J.

    1980-01-01

    It is shown that the estimation procedure of Walker leads to estimates of the parameters of a Gaussian moving average process which are asymptotically equivalent to the maximum likelihood estimates proposed by Whittle and represented by Godolphin.

  8. The effects of disjunct sampling and averaging time on maximum mean wind speeds

    DEFF Research Database (Denmark)

    Larsén, Xiaoli Guo; Mann, J.

    2006-01-01

    Conventionally, the 50-year wind is calculated on basis of the annual maxima of consecutive 10-min averages. Very often, however, the averages are saved with a temporal spacing of several hours. We call it disjunct sampling. It may also happen that the wind speeds are averaged over a longer time...

  9. Scale dependence of the average potential around the maximum in Φ4 theories

    International Nuclear Information System (INIS)

    Tetradis, N.; Wetterich, C.

    1992-04-01

    The average potential describes the physics at a length scale k - 1 by averaging out the degrees of freedom with characteristic moments larger than k. The dependence on k can be described by differential evolution equations. We solve these equations for the nonconvex part of the potential around the origin in φ 4 theories, in the phase with spontaneous symmetry breaking. The average potential is real and approaches the convex effective potential in the limit k → 0. Our calculation is relevant for processes for which the shape of the potential at a given scale is important, such as tunneling phenomena or inflation. (orig.)

  10. Maximum stress estimation model for multi-span waler beams with deflections at the supports using average strains.

    Science.gov (United States)

    Park, Sung Woo; Oh, Byung Kwan; Park, Hyo Seon

    2015-03-30

    The safety of a multi-span waler beam subjected simultaneously to a distributed load and deflections at its supports can be secured by limiting the maximum stress of the beam to a specific value to prevent the beam from reaching a limit state for failure or collapse. Despite the fact that the vast majority of accidents on construction sites occur at waler beams in retaining wall systems, no safety monitoring model that can consider deflections at the supports of the beam is available. In this paper, a maximum stress estimation model for a waler beam based on average strains measured from vibrating wire strain gauges (VWSGs), the most frequently used sensors in construction field, is presented. The model is derived by defining the relationship between the maximum stress and the average strains measured from VWSGs. In addition to the maximum stress, support reactions, deflections at supports, and the magnitudes of distributed loads for the beam structure can be identified by the estimation model using the average strains. Using simulation tests on two multi-span beams, the performance of the model is evaluated by estimating maximum stress, deflections at supports, support reactions, and the magnitudes of distributed loads.

  11. Maximum Stress Estimation Model for Multi-Span Waler Beams with Deflections at the Supports Using Average Strains

    Directory of Open Access Journals (Sweden)

    Sung Woo Park

    2015-03-01

    Full Text Available The safety of a multi-span waler beam subjected simultaneously to a distributed load and deflections at its supports can be secured by limiting the maximum stress of the beam to a specific value to prevent the beam from reaching a limit state for failure or collapse. Despite the fact that the vast majority of accidents on construction sites occur at waler beams in retaining wall systems, no safety monitoring model that can consider deflections at the supports of the beam is available. In this paper, a maximum stress estimation model for a waler beam based on average strains measured from vibrating wire strain gauges (VWSGs, the most frequently used sensors in construction field, is presented. The model is derived by defining the relationship between the maximum stress and the average strains measured from VWSGs. In addition to the maximum stress, support reactions, deflections at supports, and the magnitudes of distributed loads for the beam structure can be identified by the estimation model using the average strains. Using simulation tests on two multi-span beams, the performance of the model is evaluated by estimating maximum stress, deflections at supports, support reactions, and the magnitudes of distributed loads.

  12. Determination of average molecular parameters of vacuum residues and asphalt by elementary analysis and 1 H NMR and comparison with 13 C NMR results

    International Nuclear Information System (INIS)

    Teixeira, Marco Antonio; Marques, Rosana Garrido

    1995-01-01

    This work proposes a new approach for determining average molecular parameters in petroleum fractions, from some approximation based on consideration about average composition of petroleum heavy fractions. A comparative evaluation between the proposed method and the traditional one has been carried out, showing 60 hours saving in time spent at analysis. The results were present and discussed

  13. An implementation of the maximum-caliber principle by replica-averaged time-resolved restrained simulations.

    Science.gov (United States)

    Capelli, Riccardo; Tiana, Guido; Camilloni, Carlo

    2018-05-14

    Inferential methods can be used to integrate experimental informations and molecular simulations. The maximum entropy principle provides a framework for using equilibrium experimental data, and it has been shown that replica-averaged simulations, restrained using a static potential, are a practical and powerful implementation of such a principle. Here we show that replica-averaged simulations restrained using a time-dependent potential are equivalent to the principle of maximum caliber, the dynamic version of the principle of maximum entropy, and thus may allow us to integrate time-resolved data in molecular dynamics simulations. We provide an analytical proof of the equivalence as well as a computational validation making use of simple models and synthetic data. Some limitations and possible solutions are also discussed.

  14. Phantom and Clinical Study of Differences in Cone Beam Computed Tomographic Registration When Aligned to Maximum and Average Intensity Projection

    Energy Technology Data Exchange (ETDEWEB)

    Shirai, Kiyonori [Department of Radiation Oncology, Osaka Medical Center for Cancer and Cardiovascular Diseases, Osaka (Japan); Nishiyama, Kinji, E-mail: sirai-ki@mc.pref.osaka.jp [Department of Radiation Oncology, Osaka Medical Center for Cancer and Cardiovascular Diseases, Osaka (Japan); Katsuda, Toshizo [Department of Radiology, National Cerebral and Cardiovascular Center, Osaka (Japan); Teshima, Teruki; Ueda, Yoshihiro; Miyazaki, Masayoshi; Tsujii, Katsutomo [Department of Radiation Oncology, Osaka Medical Center for Cancer and Cardiovascular Diseases, Osaka (Japan)

    2014-01-01

    Purpose: To determine whether maximum or average intensity projection (MIP or AIP, respectively) reconstructed from 4-dimensional computed tomography (4DCT) is preferred for alignment to cone beam CT (CBCT) images in lung stereotactic body radiation therapy. Methods and Materials: Stationary CT and 4DCT images were acquired with a target phantom at the center of motion and moving along the superior–inferior (SI) direction, respectively. Motion profiles were asymmetrical waveforms with amplitudes of 10, 15, and 20 mm and a 4-second cycle. Stationary CBCT and dynamic CBCT images were acquired in the same manner as stationary CT and 4DCT images. Stationary CBCT was aligned to stationary CT, and the couch position was used as the baseline. Dynamic CBCT was aligned to the MIP and AIP of corresponding amplitudes. Registration error was defined as the SI deviation of the couch position from the baseline. In 16 patients with isolated lung lesions, free-breathing CBCT (FBCBCT) was registered to AIP and MIP (64 sessions in total), and the difference in couch shifts was calculated. Results: In the phantom study, registration errors were within 0.1 mm for AIP and 1.5 to 1.8 mm toward the inferior direction for MIP. In the patient study, the difference in the couch shifts (mean, range) was insignificant in the right-left (0.0 mm, ≤1.0 mm) and anterior–posterior (0.0 mm, ≤2.1 mm) directions. In the SI direction, however, the couch position significantly shifted in the inferior direction after MIP registration compared with after AIP registration (mean, −0.6 mm; ranging 1.7 mm to the superior side and 3.5 mm to the inferior side, P=.02). Conclusions: AIP is recommended as the reference image for registration to FBCBCT when target alignment is performed in the presence of asymmetrical respiratory motion, whereas MIP causes systematic target positioning error.

  15. Phantom and Clinical Study of Differences in Cone Beam Computed Tomographic Registration When Aligned to Maximum and Average Intensity Projection

    International Nuclear Information System (INIS)

    Shirai, Kiyonori; Nishiyama, Kinji; Katsuda, Toshizo; Teshima, Teruki; Ueda, Yoshihiro; Miyazaki, Masayoshi; Tsujii, Katsutomo

    2014-01-01

    Purpose: To determine whether maximum or average intensity projection (MIP or AIP, respectively) reconstructed from 4-dimensional computed tomography (4DCT) is preferred for alignment to cone beam CT (CBCT) images in lung stereotactic body radiation therapy. Methods and Materials: Stationary CT and 4DCT images were acquired with a target phantom at the center of motion and moving along the superior–inferior (SI) direction, respectively. Motion profiles were asymmetrical waveforms with amplitudes of 10, 15, and 20 mm and a 4-second cycle. Stationary CBCT and dynamic CBCT images were acquired in the same manner as stationary CT and 4DCT images. Stationary CBCT was aligned to stationary CT, and the couch position was used as the baseline. Dynamic CBCT was aligned to the MIP and AIP of corresponding amplitudes. Registration error was defined as the SI deviation of the couch position from the baseline. In 16 patients with isolated lung lesions, free-breathing CBCT (FBCBCT) was registered to AIP and MIP (64 sessions in total), and the difference in couch shifts was calculated. Results: In the phantom study, registration errors were within 0.1 mm for AIP and 1.5 to 1.8 mm toward the inferior direction for MIP. In the patient study, the difference in the couch shifts (mean, range) was insignificant in the right-left (0.0 mm, ≤1.0 mm) and anterior–posterior (0.0 mm, ≤2.1 mm) directions. In the SI direction, however, the couch position significantly shifted in the inferior direction after MIP registration compared with after AIP registration (mean, −0.6 mm; ranging 1.7 mm to the superior side and 3.5 mm to the inferior side, P=.02). Conclusions: AIP is recommended as the reference image for registration to FBCBCT when target alignment is performed in the presence of asymmetrical respiratory motion, whereas MIP causes systematic target positioning error

  16. ANALYSIS OF THE STATISTICAL BEHAVIOUR OF DAILY MAXIMUM AND MONTHLY AVERAGE RAINFALL ALONG WITH RAINY DAYS VARIATION IN SYLHET, BANGLADESH

    Directory of Open Access Journals (Sweden)

    G. M. J. HASAN

    2014-10-01

    Full Text Available Climate, one of the major controlling factors for well-being of the inhabitants in the world, has been changing in accordance with the natural forcing and manmade activities. Bangladesh, the most densely populated countries in the world is under threat due to climate change caused by excessive use or abuse of ecology and natural resources. This study checks the rainfall patterns and their associated changes in the north-eastern part of Bangladesh mainly Sylhet city through statistical analysis of daily rainfall data during the period of 1957 - 2006. It has been observed that a good correlation exists between the monthly mean and daily maximum rainfall. A linear regression analysis of the data is found to be significant for all the months. Some key statistical parameters like the mean values of Coefficient of Variability (CV, Relative Variability (RV and Percentage Inter-annual Variability (PIV have been studied and found to be at variance. Monthly, yearly and seasonal variation of rainy days also analysed to check for any significant changes.

  17. 1H-15N correlation spectroscopy of nanocrystalline proteins

    International Nuclear Information System (INIS)

    Morcombe, Corey R.; Paulson, Eric K.; Gaponenko, Vadim; Byrd, R. Andrew; Zilm, Kurt W.

    2005-01-01

    The limits of resolution that can be obtained in 1 H- 15 N 2D NMR spectroscopy of isotopically enriched nanocrystalline proteins are explored. Combinations of frequency switched Lee-Goldburg (FSLG) decoupling, fast magic angle sample spinning (MAS), and isotopic dilution via deuteration are investigated as methods for narrowing the amide 1 H resonances. Heteronuclear decoupling of 15 N from the 1 H resonances is also studied. Using human ubiquitin as a model system, the best resolution is most easily obtained with uniformly 2 H and 15 N enriched protein where the amides have been exchanged in normal water, MAS at ∼20 kHz, and WALTZ-16 decoupling of the 15 N nuclei. The combination of these techniques results in average 1 H lines of only ∼0.26 ppm full width at half maximum. Techniques for optimizing instrument stability and 15 N decoupling are described for achieving the best possible performance in these experiments

  18. SU-E-T-174: Evaluation of the Optimal Intensity Modulated Radiation Therapy Plans Done On the Maximum and Average Intensity Projection CTs

    Energy Technology Data Exchange (ETDEWEB)

    Jurkovic, I [University of Texas Health Science Center at San Antonio, San Antonio, TX (United States); Stathakis, S; Li, Y; Patel, A; Vincent, J; Papanikolaou, N; Mavroidis, P [Cancer Therapy and Research Center University of Texas Health Sciences Center at San Antonio, San Antonio, TX (United States)

    2014-06-01

    Purpose: To determine the difference in coverage between plans done on average intensity projection and maximum intensity projection CT data sets for lung patients and to establish correlations between different factors influencing the coverage. Methods: For six lung cancer patients, 10 phases of equal duration through the respiratory cycle, the maximum and average intensity projections (MIP and AIP) from their 4DCT datasets were obtained. MIP and AIP datasets had three GTVs delineated (GTVaip — delineated on AIP, GTVmip — delineated on MIP and GTVfus — delineated on each of the 10 phases and summed up). From the each GTV, planning target volumes (PTV) were then created by adding additional margins. For each of the PTVs an IMRT plan was developed on the AIP dataset. The plans were then copied to the MIP data set and were recalculated. Results: The effective depths in AIP cases were significantly smaller than in MIP (p < 0.001). The Pearson correlation coefficient of r = 0.839 indicates strong degree of positive linear relationship between the average percentage difference in effective depths and average PTV coverage on the MIP data set. The V2 0 Gy of involved lung depends on the PTV coverage. The relationship between PTVaip mean CT number difference and PTVaip coverage on MIP data set gives r = 0.830. When the plans are produced on MIP and copied to AIP, r equals −0.756. Conclusion: The correlation between the AIP and MIP data sets indicates that the selection of the data set for developing the treatment plan affects the final outcome (cases with high average percentage difference in effective depths between AIP and MIP should be calculated on AIP). The percentage of the lung volume receiving higher dose depends on how well PTV is covered, regardless of on which set plan is done.

  19. Verification of average daily maximum permissible concentration of styrene in the atmospheric air of settlements under the results of epidemiological studies of the children’s population

    Directory of Open Access Journals (Sweden)

    М.А. Zemlyanova

    2015-03-01

    Full Text Available We presented the materials on the verification of the average daily maximum permissible concentration of styrene in the atmospheric air of settlements performed under the results of own in-depth epidemiological studies of children’s population according to the principles of the international risk assessment practice. It was established that children in the age of 4–7 years when exposed to styrene at the level above 1.2 of threshold level value for continuous exposure develop the negative exposure effects in the form of disorders of hormonal regulation, pigmentary exchange, antioxidative activity, cytolysis, immune reactivity and cytogenetic disbalance which contribute to the increased morbidity of diseases of the central nervous system, endocrine system, respiratory organs, digestion and skin. Based on the proved cause-and-effect relationships between the biomarkers of negative effects and styrene concentration in blood it was demonstrated that the benchmark styrene concentration in blood is 0.002 mg/dm3. The justified value complies with and confirms the average daily styrene concentration in the air of settlements at the level of 0.002 mg/m3 accepted in Russia which provides the safety for the health of population (1 threshold level value for continuous exposure.

  20. The moving-window Bayesian maximum entropy framework: estimation of PM(2.5) yearly average concentration across the contiguous United States.

    Science.gov (United States)

    Akita, Yasuyuki; Chen, Jiu-Chiuan; Serre, Marc L

    2012-09-01

    Geostatistical methods are widely used in estimating long-term exposures for epidemiological studies on air pollution, despite their limited capabilities to handle spatial non-stationarity over large geographic domains and the uncertainty associated with missing monitoring data. We developed a moving-window (MW) Bayesian maximum entropy (BME) method and applied this framework to estimate fine particulate matter (PM(2.5)) yearly average concentrations over the contiguous US. The MW approach accounts for the spatial non-stationarity, while the BME method rigorously processes the uncertainty associated with data missingness in the air-monitoring system. In the cross-validation analyses conducted on a set of randomly selected complete PM(2.5) data in 2003 and on simulated data with different degrees of missing data, we demonstrate that the MW approach alone leads to at least 17.8% reduction in mean square error (MSE) in estimating the yearly PM(2.5). Moreover, the MWBME method further reduces the MSE by 8.4-43.7%, with the proportion of incomplete data increased from 18.3% to 82.0%. The MWBME approach leads to significant reductions in estimation error and thus is recommended for epidemiological studies investigating the effect of long-term exposure to PM(2.5) across large geographical domains with expected spatial non-stationarity.

  1. The moving-window Bayesian Maximum Entropy framework: Estimation of PM2.5 yearly average concentration across the contiguous United States

    Science.gov (United States)

    Akita, Yasuyuki; Chen, Jiu-Chiuan; Serre, Marc L.

    2013-01-01

    Geostatistical methods are widely used in estimating long-term exposures for air pollution epidemiological studies, despite their limited capabilities to handle spatial non-stationarity over large geographic domains and uncertainty associated with missing monitoring data. We developed a moving-window (MW) Bayesian Maximum Entropy (BME) method and applied this framework to estimate fine particulate matter (PM2.5) yearly average concentrations over the contiguous U.S. The MW approach accounts for the spatial non-stationarity, while the BME method rigorously processes the uncertainty associated with data missingnees in the air monitoring system. In the cross-validation analyses conducted on a set of randomly selected complete PM2.5 data in 2003 and on simulated data with different degrees of missing data, we demonstrate that the MW approach alone leads to at least 17.8% reduction in mean square error (MSE) in estimating the yearly PM2.5. Moreover, the MWBME method further reduces the MSE by 8.4% to 43.7% with the proportion of incomplete data increased from 18.3% to 82.0%. The MWBME approach leads to significant reductions in estimation error and thus is recommended for epidemiological studies investigating the effect of long-term exposure to PM2.5 across large geographical domains with expected spatial non-stationarity. PMID:22739679

  2. Classic maximum entropy recovery of the average joint distribution of apparent FRET efficiency and fluorescence photons for single-molecule burst measurements.

    Science.gov (United States)

    DeVore, Matthew S; Gull, Stephen F; Johnson, Carey K

    2012-04-05

    We describe a method for analysis of single-molecule Förster resonance energy transfer (FRET) burst measurements using classic maximum entropy. Classic maximum entropy determines the Bayesian inference for the joint probability describing the total fluorescence photons and the apparent FRET efficiency. The method was tested with simulated data and then with DNA labeled with fluorescent dyes. The most probable joint distribution can be marginalized to obtain both the overall distribution of fluorescence photons and the apparent FRET efficiency distribution. This method proves to be ideal for determining the distance distribution of FRET-labeled biomolecules, and it successfully predicts the shape of the recovered distributions.

  3. 1H-NMR urinalysis

    International Nuclear Information System (INIS)

    Yamamoto, Hideaki; Yamaguchi, Shuichi

    1988-01-01

    In an effort to examine the usefulness of 1 H-nuclear magnetic resonance (NMR) urinalysis in the diagnosis of congenital metabolic disorders, 70 kinds of urinary metabolites were analysed in relation to the diagnosis of inborn errors of amino acid and organic acid disorders. Homogated decoupling (HMG) method failed to analyze six metabolites within the undetectable range. When non-decoupling method (NON), in which the materials are dissolved in dimethyl sulfoxide, was used, the identification of signals became possible. The combination of HMG and NON methods was, therefore, considered to identify all of the metabolites. When the urine samples, which were obtained from patients with hyperglycerolemia, hyperornithinemia, glutaric acidemia type II, or glycerol kinase deficiency, were analysed by using both HMG and NON methods, abnormally increased urinary metabolites were detected. 1 H-NMR urinalysis, if used in the combination of HMG and NON methods, may allow simultanenous screening of inborn errors of metabolism of amino acid and organic acid disorders. (Namekawa, K.)

  4. Results from transcranial Doppler examination on children and adolescents with sickle cell disease and correlation between the time-averaged maximum mean velocity and hematological characteristics: a cross-sectional analytical study

    Directory of Open Access Journals (Sweden)

    Mary Hokazono

    Full Text Available CONTEXT AND OBJECTIVE: Transcranial Doppler (TCD detects stroke risk among children with sickle cell anemia (SCA. Our aim was to evaluate TCD findings in patients with different sickle cell disease (SCD genotypes and correlate the time-averaged maximum mean (TAMM velocity with hematological characteristics. DESIGN AND SETTING: Cross-sectional analytical study in the Pediatric Hematology sector, Universidade Federal de São Paulo. METHODS: 85 SCD patients of both sexes, aged 2-18 years, were evaluated, divided into: group I (62 patients with SCA/Sß0 thalassemia; and group II (23 patients with SC hemoglobinopathy/Sß+ thalassemia. TCD was performed and reviewed by a single investigator using Doppler ultrasonography with a 2 MHz transducer, in accordance with the Stroke Prevention Trial in Sickle Cell Anemia (STOP protocol. The hematological parameters evaluated were: hematocrit, hemoglobin, reticulocytes, leukocytes, platelets and fetal hemoglobin. Univariate analysis was performed and Pearson's coefficient was calculated for hematological parameters and TAMM velocities (P < 0.05. RESULTS: TAMM velocities were 137 ± 28 and 103 ± 19 cm/s in groups I and II, respectively, and correlated negatively with hematocrit and hemoglobin in group I. There was one abnormal result (1.6% and five conditional results (8.1% in group I. All results were normal in group II. Middle cerebral arteries were the only vessels affected. CONCLUSION: There was a low prevalence of abnormal Doppler results in patients with sickle-cell disease. Time-average maximum mean velocity was significantly different between the genotypes and correlated with hematological characteristics.

  5. State Averages

    Data.gov (United States)

    U.S. Department of Health & Human Services — A list of a variety of averages for each state or territory as well as the national average, including each quality measure, staffing, fine amount and number of...

  6. Projected [1H,15N]-HMQC-[1H,1H]-NOESY for large molecular systems: application to a 121 kDa protein-DNA complex

    International Nuclear Information System (INIS)

    Galius, Veniamin; Leontiou, Chrysoula; Richmond, Timothy; Wider, Gerhard

    2008-01-01

    We present a projected [ 1 H, 15 N]-HMQC-[ 1 H, 1 H]-NOESY experiment for observation of NOE interactions between amide protons with degenerate 15 N chemical shifts in large molecular systems. The projection is achieved by simultaneous evolution of the multiple quantum coherence of the nitrogen spin and the attached proton spin. In this way NOE signals can be separated from direct-correlation peaks also in spectra with low resolution by fully exploiting both 1 H and 15 N frequency differences, such that sensitivity can be increased by using short maximum evolution times. The sensitivity of the experiment is not dependent on the projection angle for projections up to 45 deg. and no additional pulses or delays are required as compared to the conventional 2D [ 1 H, 15 N]-HMQC-NOESY. The experiment provides two distinct 2D spectra corresponding to the positive and negative angle projections, respectively. With a linear combination of 1D cross-sections from the two projections the unavoidable sensitivity loss in projection spectra can be compensated for each particular NOE interaction. We demonstrate the application of the novel projection experiment for the observation of an NOE interaction between two sequential glycines with degenerate 15 N chemical shifts in a 121.3 kDa complex of the linker H1 histone protein with a 152 bp linear DNA

  7. Measurement of imino {sup 1}H-{sup 1}H residual dipolar couplings in RNA

    Energy Technology Data Exchange (ETDEWEB)

    Latham, Michael P. [University of Toronto, Department of Molecular Genetics (Canada); Pardi, Arthur [University of Colorado, Department of Chemistry and Biochemistry, 215 UCB (United States)], E-mail: arthur.pardi@colorado.edu

    2009-02-15

    Imino {sup 1}H-{sup 15}N residual dipolar couplings (RDCs) provide additional structural information that complements standard {sup 1}H-{sup 1}H NOEs leading to improvements in both the local and global structure of RNAs. Here, we report measurement of imino {sup 1}H-{sup 1}H RDCs for the Iron Responsive Element (IRE) RNA and native E. coli tRNA{sup Val} using a BEST-Jcomp-HMQC2 experiment. {sup 1}H-{sup 1}H RDCs are observed between the imino protons in G-U wobble base pairs and between imino protons on neighboring base pairs in both RNAs. These imino {sup 1}H-{sup 1}H RDCs complement standard {sup 1}H-{sup 15}N RDCs because the {sup 1}H-{sup 1}H vectors generally point along the helical axis, roughly perpendicular to {sup 1}H-{sup 15}N RDCs. The use of longitudinal relaxation enhancement increased the signal-to-noise of the spectra by {approx}3.5-fold over the standard experiment. The ability to measure imino {sup 1}H-{sup 1}H RDCs offers a new restraint, which can be used in NMR domain orientation and structural studies of RNAs.

  8. Average Revisited in Context

    Science.gov (United States)

    Watson, Jane; Chick, Helen

    2012-01-01

    This paper analyses the responses of 247 middle school students to items requiring the concept of average in three different contexts: a city's weather reported in maximum daily temperature, the number of children in a family, and the price of houses. The mixed but overall disappointing performance on the six items in the three contexts indicates…

  9. 5-Pentyl-4-phenylsulfonyl-1H-pyrazol-3-ol

    Directory of Open Access Journals (Sweden)

    Tara Shahani

    2010-06-01

    Full Text Available In the title compound, C14H18N2O3S, the 1H-pyrazole ring is approximately planar, with a maximum deviation of 0.005 (1 Å. The dihedral angle formed between the 1H-pyrazole and phenyl rings is 79.09 (5°. Pairs of intermolecular N—H...O and O...H...N hydrogen bonds form dimers between neighboring molecules, generating R22(10 ring motifs. These dimers are further linked byintermolecular N—H...O and O—H...N hydrogen bonds into a two-dimensional array parallel to the ac plane. The crystal structure is also stabilized by C—H...π interactions.

  10. How to average logarithmic retrievals?

    Directory of Open Access Journals (Sweden)

    B. Funke

    2012-04-01

    Full Text Available Calculation of mean trace gas contributions from profiles obtained by retrievals of the logarithm of the abundance rather than retrievals of the abundance itself are prone to biases. By means of a system simulator, biases of linear versus logarithmic averaging were evaluated for both maximum likelihood and maximum a priori retrievals, for various signal to noise ratios and atmospheric variabilities. These biases can easily reach ten percent or more. As a rule of thumb we found for maximum likelihood retrievals that linear averaging better represents the true mean value in cases of large local natural variability and high signal to noise ratios, while for small local natural variability logarithmic averaging often is superior. In the case of maximum a posteriori retrievals, the mean is dominated by the a priori information used in the retrievals and the method of averaging is of minor concern. For larger natural variabilities, the appropriateness of the one or the other method of averaging depends on the particular case because the various biasing mechanisms partly compensate in an unpredictable manner. This complication arises mainly because of the fact that in logarithmic retrievals the weight of the prior information depends on abundance of the gas itself. No simple rule was found on which kind of averaging is superior, and instead of suggesting simple recipes we cannot do much more than to create awareness of the traps related with averaging of mixing ratios obtained from logarithmic retrievals.

  11. Radio observations of the CMa OB1 H II regions

    International Nuclear Information System (INIS)

    Gaylard, M.J.; Kemball, A.J.

    1984-01-01

    A sensitive 10 0 x 15 0 13-cm map made of the CMa OB1 H II regions' radio emission shows a strong similarity to Hα emission photographs. Sharpless 296 is shown to consist of a prominent central and western arc completed by a weaker southern loop, and with a faint northern bar. The emission is thermal, superimposed over a predominantly non-thermal background. The H142α recombination line has been detected at eight positions in S296, and in S292 and S297. The average electron temperature in S296 is 6900 +- 1300 K. The UV fluxes from the CMa OB1 stars account for the observed emission measures of the H II regions. The H142α 1sr velocities indicate that the ionized material is in contact with the molecular clouds. (author)

  12. Fast and simultaneous determination of 1 H-1 H and 1 H-19 F scalar couplings in complex spin systems: Application of PSYCHE homonuclear broadband decoupling.

    Science.gov (United States)

    Kakita, Veera Mohana Rao; Rachineni, Kavitha; Hosur, Ramakrishna V

    2017-07-21

    The present manuscript focuses on fast and simultaneous determination of 1 H- 1 H and 1 H- 19 F scalar couplings in fluorinated complex steroid molecules. Incorporation of broadband PSYCHE homonuclear decoupling in the indirect dimension of zero-quantum filtered diagonal experiments (F1-PSYCHE-DIAG) suppresses 1 H- 1 H scalar couplings; however, it retains 1 H- 19 F scalar couplings (along F1 dimension) for the 19 F coupled protons while preserving the pure-shift nature for 1 H resonances uncoupled to 19 F. In such cases, along the direct dimensions, 1 H- 1 H scalar coupling multiplets deconvolute and they appear as duplicated multiplets for the 19 F coupled protons, which facilitates unambiguous discrimination of 19 F coupled 1 H chemical sites from the others. Further, as an added advantage, data acquisition has been accelerated by invoking the known ideas of spectral aliasing in the F1-PSYCHE-DIAG scheme and experiments demand only ~10 min of spectrometer times. Copyright © 2017 John Wiley & Sons, Ltd.

  13. 1H-MR spectroscopy study in amyotrophic lateral sclerosis

    International Nuclear Information System (INIS)

    Han Jing; Ma Lin; Yu Shengyuan

    2009-01-01

    Objective: To characterize the features of proton magnetic resonance spectroscopy ( 1 H-MRS) on amyotrophic lateral sclerosis (ALS) and its correlations with clinical scale. Methods: Fifteen patients with definite or probable ALS and 15 age and gender matched normal controls were enrolled. 1 H-MRS was performed on a 3.0 T GE imaging system (GE Medical System, Milwaukee, Wisconsin, USA). TE-averaged point resolved selective spectroscopy was used. N-acetylaspartate (NAA), creatine (Cr), Glu and Glx (glutamate + glutamine) values of subcortical motor area and posterior limb of the internal capsule were acquired, t test was used to compare differences between groups, the correlations between the above values and clinical scale were analyzed. Results: The motor area and posterior limb of the internal capsule in ALS patients had significantly lower NAA/Cr (1.91±0.34, 1.53±0.17) compared with normal subjects (2.23±0.33, 1.66±0.07) (t=4.25,2.90,P=0.00,0.01). ALS patients had significantly higher Glu/Cr (0.34±0.05, 0.29±0.06) and Glx/Cr (0.40±0.04, 0.33±0.06), compared with normal subjects (0.30±0.03,0.25±0.04) and (0.32±0.05,0.26±0.03) (t=2.56, 2.40,7.34,5.30, P=0.02,0.03,0.00,0.00). The Norris scale of ALS patients were 57±8, ALSFRS were 29±4. The Norris scale was negatively correlated with Glx/Cr of primary motor cortex by lineal correlation analysis (r=-0.75, P=0.00), while ALSFRS had no correlation with Glx/Cr. Conclusions: Neuronal loss and Glu + Gln increase can be detected by using proton MRS in ALS patients. 1 H-MRS is an useful tool in reflecting the characteristic changes of metabolite in ALS. (authors)

  14. 1H NMR spectra part 31: 1H chemical shifts of amides in DMSO solvent.

    Science.gov (United States)

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

    2014-07-01

    The (1)H chemical shifts of 48 amides in DMSO solvent are assigned and presented. The solvent shifts Δδ (DMSO-CDCl3 ) are large (1-2 ppm) for the NH protons but smaller and negative (-0.1 to -0.2 ppm) for close range protons. A selection of the observed solvent shifts is compared with calculated shifts from the present model and from GIAO calculations. Those for the NH protons agree with both calculations, but other solvent shifts such as Δδ(CHO) are not well reproduced by the GIAO calculations. The (1)H chemical shifts of the amides in DMSO were analysed using a functional approach for near ( ≤ 3 bonds removed) protons and the electric field, magnetic anisotropy and steric effect of the amide group for more distant protons. The chemical shifts of the NH protons of acetanilide and benzamide vary linearly with the π density on the αN and βC atoms, respectively. The C=O anisotropy and steric effect are in general little changed from the values in CDCl3. The effects of substituents F, Cl, Me on the NH proton shifts are reproduced. The electric field coefficient for the protons in DMSO is 90% of that in CDCl3. There is no steric effect of the C=O oxygen on the NH proton in an NH…O=C hydrogen bond. The observed deshielding is due to the electric field effect. The calculated chemical shifts agree well with the observed shifts (RMS error of 0.106 ppm for the data set of 257 entries). Copyright © 2014 John Wiley & Sons, Ltd.

  15. Analysis list: NR1H3 [Chip-atlas[Archive

    Lifescience Database Archive (English)

    Full Text Available NR1H3 Adipocyte,Blood + hg19 http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target.../NR1H3.1.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/target/NR1H3.5.tsv http://dbarchive.bioscienced...bc.jp/kyushu-u/hg19/target/NR1H3.10.tsv http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/NR1H3.Adipocyte....tsv,http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/NR1H3.Blood.tsv http://dbarchive.bioscience...dbc.jp/kyushu-u/hg19/colo/Adipocyte.gml,http://dbarchive.biosciencedbc.jp/kyushu-u/hg19/colo/Blood.gml ...

  16. Neutron resonance averaging

    International Nuclear Information System (INIS)

    Chrien, R.E.

    1986-10-01

    The principles of resonance averaging as applied to neutron capture reactions are described. Several illustrations of resonance averaging to problems of nuclear structure and the distribution of radiative strength in nuclei are provided. 30 refs., 12 figs

  17. MESSAGE 2 space experiment with Rhodospirillum rubrum S1H

    Data.gov (United States)

    National Aeronautics and Space Administration — R. rubrum S1H inoculated on solid agar rich media was sent to the ISS in October 2003 (MESSAGE-part 2 experiment). After 10 days flight R. rubrum cultures returned...

  18. [Rapid analysis of suppositories by quantitative 1H NMR spectroscopy].

    Science.gov (United States)

    Abramovich, R A; Kovaleva, S A; Goriainov, S V; Vorob'ev, A N; Kalabin, G A

    2012-01-01

    Rapid analysis of suppositories with ibuprofen and arbidol by quantitative 1H NMR spectroscopy was performed. Optimal conditions for the analysis were developed. The results are useful for design of rapid methods for quality control of suppositories with different components

  19. 1H-1H correlations across N-H···N hydrogen bonds in nucleic acids

    International Nuclear Information System (INIS)

    Majumdar, Ananya; Gosser, Yuying; Patel, Dinshaw J.

    2001-01-01

    In 2H J NN -COSY experiments, which correlate protons with donor/acceptor nitrogens across N d ···HN a bonds, the receptor nitrogen needs to be assigned in order to unambiguously identify the hydrogen bond. For many situations this is a non-trivial task which is further complicated by poor dispersion of (N a ,N d ) resonances. To address these problems, we present pulse sequences to obtain direct, internucleotide correlations between protons in uniformly 13 C/ 15 N labeled nucleic acids containing N d ···HN a hydrogen bonds. Specifically, the pulse sequence H2(N1N3)H3 correlates H2(A,ω 1 ):H3(U,ω 2 ) protons across Watson-Crick A-U and mismatched G·A base pairs, the sequences H5(N3N1)H1/H6(N3N1)H1 correlate H5(C,ω 1 )/H6(C,ω 1 ):H1(G,ω 2 ) protons across Watson-Crick G-C base pairs, and the H 2 (N2N7)H8 sequence correlates NH 2 (G,A,C;ω 1 ):H8(G,A;ω 2 ) protons across G·G, A·A, sheared G·A and other mismatch pairs. These 1 H- 1 H connectivities circumvent the need for independent assignment of the donor/acceptor nitrogen and related degeneracy issues associated with poorly dispersed nitrogen resonances. The methodology is demonstrated on uniformly 13 C/ 15 N labeled samples of (a) an RNA regulatory element involving the HIV-1 TAR RNA fragment, (b) a multi-stranded DNA architecture involving a G·(C-A) triad-containing G-quadruplex and (c) a peptide-RNA complex involving an evolved peptide bound to the HIV-1 Rev response element (RRE) RNA fragment

  20. Influence of local molecular motions on the determination of 1H-1H internuclear distances measured by 2D 1H spin-exchange experiments

    Czech Academy of Sciences Publication Activity Database

    Brus, Jiří; Petříčková, H.; Dybal, Jiří

    2003-01-01

    Roč. 23, č. 4 (2003), s. 183-197 ISSN 0926-2040 R&D Projects: GA AV ČR IAB4050203; GA AV ČR IAA4050208; GA ČR GA203/99/0067 Institutional research plan: CEZ:AV0Z4050913 Keywords : H-1-H-1 spin exchange * interatomic distances * molecular motion Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.453, year: 2003

  1. Studies on hippocampal sclerosis by 1H MRS and MRI

    International Nuclear Information System (INIS)

    Qi Jing; Du Xiangke; Luan Guoming; Wang Dehang

    2000-01-01

    Objective: To determine the relative utility of 1 H MRS and MRI for pre-surgical diagnosis of hippocampal sclerosis by the study on metabolic abnormalities and anatomical alterations in the brain of patients with temporal lobe epilepsy (TLE). Methods: 1 H MRS and MRI were performed on 8 patients with pathologically confirmed hippocampal sclerosis and 8 healthy volunteers on 2.0 T 1 H MRS/MRI system. The values of NAA, Cr and Cho were calculated by integration of their peaks and the ratios of NAA/Cr, NAA/(Cr + Cho), and Cho/Cr were measured. The volumes of both hippocampal formations in every case were observed and the differences of hippocampal formation (DHF) were analyzed. Results: The ratios of NAA/Cr, NAA/(Cr + Cho), and Cho/Cr in ipsilateral side were 0.55, 1.77 and 1.38, and in control subjects were 0.77, 1.38 and 1.06 separately. The ratios of NAA/Cr and NAA/(Cr + Cho) were decreased on ipsilateral side (t = 2.15, 4.83 separately, P 1 H MRS and MRI, seven of eight cases could be lateralized. Conclusion: 1 H MRS is sensitive to the diagnosis of neuron abnormality and coincident well with the pathological results 1 H MRS and MRI correctly lateralize most patients with hippocampal sclerosis and complement each other in final lateralization. The combination of 1 H MRS and MRI can provide useful information for pre-surgical diagnosis of hippocampal sclerosis

  2. Thermotolerance and thermosensitization in CHO and R1H cells: a comparative study

    International Nuclear Information System (INIS)

    Dikomey, E.; Eickhoff, J.; Jung, H.

    1984-01-01

    In CHO and R1H cells thermotolerance was induced by a pre-incubation at 40 0 C, by an acute heat shock at 43 0 C followed by a time interval at 37 0 C, and during continuous heating at 42 0 C. Thermotolerance, which was tested at 43 0 , primarily causes an increase in D 0 of the heat-response curve. The degree of maximum thermotolerance was found to be generally more pronounced in CHO than in R1H cells, but the time interval at 37 0 C, as well as at 40 0 C, to reach this maximum level was the same in both cell lines. CHO and R1H cells could be sensitized to 40 0 C by a pre-treatment at 43 0 C. When compared for the same survival rate after pre-treatment at 43 0 C alone the degree of thermosensitization was about the same in both cell lines. In either cell line thermosensitization was found to be suppressed when cells were made thermotolerant by a previous incubation at 40 0 C for 16 hours. (author)

  3. (1) H-MRS processing parameters affect metabolite quantification

    DEFF Research Database (Denmark)

    Bhogal, Alex A; Schür, Remmelt R; Houtepen, Lotte C

    2017-01-01

    investigated the influence of model parameters and spectral quantification software on fitted metabolite concentration values. Sixty spectra in 30 individuals (repeated measures) were acquired using a 7-T MRI scanner. Data were processed by four independent research groups with the freedom to choose their own...... + NAAG/Cr + PCr and Glu/Cr + PCr, respectively. Metabolite quantification using identical (1) H-MRS data was influenced by processing parameters, basis sets and software choice. Locally preferred processing choices affected metabolite quantification, even when using identical software. Our results......Proton magnetic resonance spectroscopy ((1) H-MRS) can be used to quantify in vivo metabolite levels, such as lactate, γ-aminobutyric acid (GABA) and glutamate (Glu). However, there are considerable analysis choices which can alter the accuracy or precision of (1) H-MRS metabolite quantification...

  4. Late effects of 1H irradiation on hippocampal physiology

    Science.gov (United States)

    Kiffer, Frederico; Howe, Alexis K.; Carr, Hannah; Wang, Jing; Alexander, Tyler; Anderson, Julie E.; Groves, Thomas; Seawright, John W.; Sridharan, Vijayalakshmi; Carter, Gwendolyn; Boerma, Marjan; Allen, Antiño R.

    2018-05-01

    NASA's Missions to Mars and beyond will expose flight crews to potentially dangerous levels of charged-particle radiation. Of all charged nuclei, 1H is the most abundant charged particle in both the galactic cosmic ray (GCR) and solar particle event (SPE) spectra. There are currently no functional spacecraft shielding materials that are able to mitigate the charged-particle radiation encountered in space. Recent studies have demonstrated cognitive injuries due to high-dose 1H exposures in rodents. Our study investigated the effects of 1H irradiation on neuronal morphology in the hippocampus of adult male mice. 6-month-old mice received whole-body exposure to 1H at 0.5 and 1 Gy (150 MeV/n; 0.35-0.55 Gy/min) at NASA's Space Radiation Laboratory in Upton, NY. At 9-months post-irradiation, we tested each animal's open-field exploratory performance. After sacrifice, we dissected the brains along the midsagittal plane, and then either fixed or dissected further and snap-froze them. Our data showed that exposure to 0.5 Gy or 1 Gy 1H significantly increased animals' anxiety behavior in open-field testing. Our micromorphometric analyses revealed significant decreases in mushroom spine density and dendrite morphology in the Dentate Gyrus, Cornu Ammonis 3 and 1 of the hippocampus, and lowered expression of synaptic markers. Our data suggest 1H radiation significantly increased exploration anxiety and modulated the dendritic spine and dendrite morphology of hippocampal neurons at a dose of 0.5 or 1 Gy.

  5. Lake Basin Fetch and Maximum Length/Width

    Data.gov (United States)

    Minnesota Department of Natural Resources — Linear features representing the Fetch, Maximum Length and Maximum Width of a lake basin. Fetch, maximum length and average width are calcuated from the lake polygon...

  6. Approximate maximum parsimony and ancestral maximum likelihood.

    Science.gov (United States)

    Alon, Noga; Chor, Benny; Pardi, Fabio; Rapoport, Anat

    2010-01-01

    We explore the maximum parsimony (MP) and ancestral maximum likelihood (AML) criteria in phylogenetic tree reconstruction. Both problems are NP-hard, so we seek approximate solutions. We formulate the two problems as Steiner tree problems under appropriate distances. The gist of our approach is the succinct characterization of Steiner trees for a small number of leaves for the two distances. This enables the use of known Steiner tree approximation algorithms. The approach leads to a 16/9 approximation ratio for AML and asymptotically to a 1.55 approximation ratio for MP.

  7. Maximum permissible dose

    International Nuclear Information System (INIS)

    Anon.

    1979-01-01

    This chapter presents a historic overview of the establishment of radiation guidelines by various national and international agencies. The use of maximum permissible dose and maximum permissible body burden limits to derive working standards is discussed

  8. 1H NMR spectroscopy-based interventional metabolic phenotyping

    DEFF Research Database (Denmark)

    Lauridsen, Michael B; Bliddal, Henning; Christensen, Robin

    2010-01-01

    1H NMR spectroscopy-based metabolic phenotyping was used to identify biomarkers in the plasma of patients with rheumatoid arthritis (RA). Forty-seven patients with RA (23 with active disease at baseline and 24 in remission) and 51 healthy subjects were evaluated during a one-year follow-up with a......1H NMR spectroscopy-based metabolic phenotyping was used to identify biomarkers in the plasma of patients with rheumatoid arthritis (RA). Forty-seven patients with RA (23 with active disease at baseline and 24 in remission) and 51 healthy subjects were evaluated during a one-year follow......-up with assessments of disease activity (DAS-28) and 1H NMR spectroscopy of plasma samples. Discriminant analysis provided evidence that the metabolic profiles predicted disease severity. Cholesterol, lactate, acetylated glycoprotein, and lipid signatures were found to be candidate biomarkers for disease severity.......0007). However, after 31 days of optimized therapy, the two patient groups were not significantly different (P=0.91). The metabolic profiles of both groups of RA patients were different from the healthy subjects. 1H NMR-based metabolic phenotyping of plasma samples in patients with RA is well suited...

  9. In vivo 1H MR spectroscopy of thyroid carcinoma

    International Nuclear Information System (INIS)

    King, Ann D.; Yeung, David K.W.; Ahuja, Anil T.; Tse, Gary M.K.; Chan, Amy B.W.; Lam, Sherlock S.L.; Hasselt, Andrew C. van

    2005-01-01

    To determine if proton magnetic resonance spectroscopy ( 1 H MRS) of thyroid carcinoma is feasible and to determine if 1 H MRS spectra of malignant tumors differ from that of normal thyroid tissue. We performed 1 H MRS at 1.5 T at echo-times (TE) 136 and 272 ms to examine eight patients with thyroid cancer (primary tumour or nodal metastasis) larger than 1 cm 3 in size and five volunteers with normal thyroids. Spectra acquired from six primary tumors (three anaplastic carcinomas, two papillary carcinomas and one follicular carcinoma) and two nodes (two papillary carcinoma metastases) were analyzed in the time-domain using a non-linear least squares fitting algorithm with incorporation of prior knowledge. Choline (3.2 ppm) was identified in all solid carcinomas with a mean choline/creatine of 4.3 at TE 136 ms and 5.4 at TE 272 ms. Ratios for malignant tumors at TE 136 ms ranged from 1.6 in well differentiated follicular carcinoma to 9.4 in anaplastic carcinoma. No choline was detected in normal thyroid tissues. Our results showed that 1 H MRS is a feasible technique for the evaluation of malignant thyroid tumors larger than 1 cm 3 and that proton spectra of malignant tumors differ from that of normal thyroid tissue

  10. 1H-indol-3-yl-methyl

    African Journals Online (AJOL)

    Methods: 2-(1H-indol-3-yl)acetic acid (1) was reacted with absolute ethanol and catalytic amount of ... dehydration in the same pot with CBr4 and Ph3P. [6]. ... and used after distillation. ... distilled water or by solvent extraction depending.

  11. Ion chemistry of 1H-1,2,3-triazole.

    Science.gov (United States)

    Ichino, Takatoshi; Andrews, Django H; Rathbone, G Jeffery; Misaizu, Fuminori; Calvi, Ryan M D; Wren, Scott W; Kato, Shuji; Bierbaum, Veronica M; Lineberger, W Carl

    2008-01-17

    A combination of experimental methods, photoelectron-imaging spectroscopy, flowing afterglow-photoelectron spectroscopy and the flowing afterglow-selected ion flow tube technique, and electronic structure calculations at the B3LYP/6-311++G(d,p) level of density functional theory (DFT) have been employed to study the mechanism of the reaction of the hydroxide ion (HO-) with 1H-1,2,3-triazole. Four different product ion species have been identified experimentally, and the DFT calculations suggest that deprotonation by HO- at all sites of the triazole takes place to yield these products. Deprotonation of 1H-1,2,3-triazole at the N1-H site gives the major product ion, the 1,2,3-triazolide ion. The 335 nm photoelectron-imaging spectrum of the ion has been measured. The electron affinity (EA) of the 1,2,3-triazolyl radical has been determined to be 3.447 +/- 0.004 eV. This EA and the gas-phase acidity of 2H-1,2,3-triazole are combined in a negative ion thermochemical cycle to determine the N-H bond dissociation energy of 2H-1,2,3-triazole to be 112.2 +/- 0.6 kcal mol-1. The 363.8 nm photoelectron spectroscopic measurements have identified the other three product ions. Deprotonation of 1H-1,2,3-triazole at the C5 position initiates fragmentation of the ring structure to yield a minor product, the ketenimine anion. Another minor product, the iminodiazomethyl anion, is generated by deprotonation of 1H-1,2,3-triazole at the C4 position, followed by N1-N2 bond fission. Formation of the other minor product, the 2H-1,2,3-triazol-4-ide ion, can be rationalized by initial deprotonation of 1H-1,2,3-triazole at the N1-H site and subsequent proton exchanges within the ion-molecule complex. The EA of the 2H-1,2,3-triazol-4-yl radical is 1.865 +/- 0.004 eV.

  12. Averaging and sampling for magnetic-observatory hourly data

    Directory of Open Access Journals (Sweden)

    J. J. Love

    2010-11-01

    Full Text Available A time and frequency-domain analysis is made of the effects of averaging and sampling methods used for constructing magnetic-observatory hourly data values. Using 1-min data as a proxy for continuous, geomagnetic variation, we construct synthetic hourly values of two standard types: instantaneous "spot" measurements and simple 1-h "boxcar" averages. We compare these average-sample types with others: 2-h average, Gaussian, and "brick-wall" low-frequency-pass. Hourly spot measurements provide a statistically unbiased representation of the amplitude range of geomagnetic-field variation, but as a representation of continuous field variation over time, they are significantly affected by aliasing, especially at high latitudes. The 1-h, 2-h, and Gaussian average-samples are affected by a combination of amplitude distortion and aliasing. Brick-wall values are not affected by either amplitude distortion or aliasing, but constructing them is, in an operational setting, relatively more difficult than it is for other average-sample types. It is noteworthy that 1-h average-samples, the present standard for observatory hourly data, have properties similar to Gaussian average-samples that have been optimized for a minimum residual sum of amplitude distortion and aliasing. For 1-h average-samples from medium and low-latitude observatories, the average of the combination of amplitude distortion and aliasing is less than the 5.0 nT accuracy standard established by Intermagnet for modern 1-min data. For medium and low-latitude observatories, average differences between monthly means constructed from 1-min data and monthly means constructed from any of the hourly average-sample types considered here are less than the 1.0 nT resolution of standard databases. We recommend that observatories and World Data Centers continue the standard practice of reporting simple 1-h-average hourly values.

  13. Estimates of methyl 13C and 1H CSA values (Δσ) in proteins from cross-correlated spin relaxation

    International Nuclear Information System (INIS)

    Tugarinov, Vitali; Scheurer, Christoph; Brueschweiler, Rafael; Kay, Lewis E.

    2004-01-01

    Simple pulse schemes are presented for the measurement of methyl 13 C and 1 H CSA values from 1 H- 13 C dipole/ 13 C CSA and 1 H- 13 C dipole/ 1 H CSA cross-correlated relaxation. The methodology is applied to protein L and malate synthase G. Average 13 C CSA values are considerably smaller for Ile than Leu/Val (17 vs 25 ppm) and are in good agreement with previous solid state NMR studies of powders of amino acids and dipeptides and in reasonable agreement with quantum-chemical DFT calculations of methyl carbon CSA values in peptide fragments. Small averaged 1 H CSA values on the order of 1 ppm are measured, consistent with a solid state NMR determination of the methyl group 1 H CSA in dimethylmalonic acid

  14. On Averaging Rotations

    DEFF Research Database (Denmark)

    Gramkow, Claus

    1999-01-01

    In this article two common approaches to averaging rotations are compared to a more advanced approach based on a Riemannian metric. Very offten the barycenter of the quaternions or matrices that represent the rotations are used as an estimate of the mean. These methods neglect that rotations belo...... approximations to the Riemannian metric, and that the subsequent corrections are inherient in the least squares estimation. Keywords: averaging rotations, Riemannian metric, matrix, quaternion......In this article two common approaches to averaging rotations are compared to a more advanced approach based on a Riemannian metric. Very offten the barycenter of the quaternions or matrices that represent the rotations are used as an estimate of the mean. These methods neglect that rotations belong...

  15. Rapid Determination of Total Thujone in Absinthe Using 1H NMR Spectroscopy

    OpenAIRE

    Yulia B. Monakhova; Thomas Kuballa; Dirk W. Lachenmeier

    2011-01-01

    1H NMR spectroscopy is utilized to quantify total thujone (sum of alpha- and beta-isomers) in absinthe. For sample preparation, a simple dilution with buffer is required. Thujone produces a distinct peak of the CH2 group in the cyclopentanone moiety in the 2.13–2.11 ppm range. No overlap with other typical constituents such as anethole or fenchone occurs. The detection limit of 0.3 mg/L is adequate to control the EU maximum limit. The relative standard deviation was 6%, and linearity was obse...

  16. Averaged RMHD equations

    International Nuclear Information System (INIS)

    Ichiguchi, Katsuji

    1998-01-01

    A new reduced set of resistive MHD equations is derived by averaging the full MHD equations on specified flux coordinates, which is consistent with 3D equilibria. It is confirmed that the total energy is conserved and the linearized equations for ideal modes are self-adjoint. (author)

  17. Determining average yarding distance.

    Science.gov (United States)

    Roger H. Twito; Charles N. Mann

    1979-01-01

    Emphasis on environmental and esthetic quality in timber harvesting has brought about increased use of complex boundaries of cutting units and a consequent need for a rapid and accurate method of determining the average yarding distance and area of these units. These values, needed for evaluation of road and landing locations in planning timber harvests, are easily and...

  18. Averaging operations on matrices

    Indian Academy of Sciences (India)

    2014-07-03

    Jul 3, 2014 ... Role of Positive Definite Matrices. • Diffusion Tensor Imaging: 3 × 3 pd matrices model water flow at each voxel of brain scan. • Elasticity: 6 × 6 pd matrices model stress tensors. • Machine Learning: n × n pd matrices occur as kernel matrices. Tanvi Jain. Averaging operations on matrices ...

  19. Average-energy games

    Directory of Open Access Journals (Sweden)

    Patricia Bouyer

    2015-09-01

    Full Text Available Two-player quantitative zero-sum games provide a natural framework to synthesize controllers with performance guarantees for reactive systems within an uncontrollable environment. Classical settings include mean-payoff games, where the objective is to optimize the long-run average gain per action, and energy games, where the system has to avoid running out of energy. We study average-energy games, where the goal is to optimize the long-run average of the accumulated energy. We show that this objective arises naturally in several applications, and that it yields interesting connections with previous concepts in the literature. We prove that deciding the winner in such games is in NP inter coNP and at least as hard as solving mean-payoff games, and we establish that memoryless strategies suffice to win. We also consider the case where the system has to minimize the average-energy while maintaining the accumulated energy within predefined bounds at all times: this corresponds to operating with a finite-capacity storage for energy. We give results for one-player and two-player games, and establish complexity bounds and memory requirements.

  20. 1-Propyl-1H-indole-2,3-dione

    Directory of Open Access Journals (Sweden)

    Fatima Zahrae Qachchachi

    2016-04-01

    Full Text Available In the title compound, C11H11NO2, the 1H-indole-2,3-dione unit is essentially planar, with an r.m.s. deviation of 0.0387 (13 Å. This plane makes a dihedral angle of 72.19 (17° with the plane of the propyl substituent. In the crystal, chains propagating along the b axis are formed through C—H...O hydrogen bonds.

  1. Synthesis and Characterization of 5-Substituted 1 H -Tetrazoles in ...

    African Journals Online (AJOL)

    Nano-TiCl4.SiO2 was found to be an extremely efficient catalyst for the preparation of 5-substituted 1H-tetrazole derivatives. Nano-TiCl4.SiO2 is a solid Lewis-acid was synthesized by the reaction of nano-SiO2 and TiCl4. The structure characterization of this acid was achieved with X-ray diffraction, thermogravimetric ...

  2. Quantitative produced water analysis using mobile 1H NMR

    International Nuclear Information System (INIS)

    Wagner, Lisabeth; Fridjonsson, Einar O; May, Eric F; Stanwix, Paul L; Graham, Brendan F; Carroll, Matthew R J; Johns, Michael L; Kalli, Chris

    2016-01-01

    Measurement of oil contamination of produced water is required in the oil and gas industry to the (ppm) level prior to discharge in order to meet typical environmental legislative requirements. Here we present the use of compact, mobile 1 H nuclear magnetic resonance (NMR) spectroscopy, in combination with solid phase extraction (SPE), to meet this metrology need. The NMR hardware employed featured a sufficiently homogeneous magnetic field, such that chemical shift differences could be used to unambiguously differentiate, and hence quantitatively detect, the required oil and solvent NMR signals. A solvent system consisting of 1% v/v chloroform in tetrachloroethylene was deployed, this provided a comparable 1 H NMR signal intensity for the oil and the solvent (chloroform) and hence an internal reference 1 H signal from the chloroform resulting in the measurement being effectively self-calibrating. The measurement process was applied to water contaminated with hexane or crude oil over the range 1–30 ppm. The results were validated against known solubility limits as well as infrared analysis and gas chromatography. (paper)

  3. On Averaging Rotations

    DEFF Research Database (Denmark)

    Gramkow, Claus

    2001-01-01

    In this paper two common approaches to averaging rotations are compared to a more advanced approach based on a Riemannian metric. Very often the barycenter of the quaternions or matrices that represent the rotations are used as an estimate of the mean. These methods neglect that rotations belong ...... approximations to the Riemannian metric, and that the subsequent corrections are inherent in the least squares estimation.......In this paper two common approaches to averaging rotations are compared to a more advanced approach based on a Riemannian metric. Very often the barycenter of the quaternions or matrices that represent the rotations are used as an estimate of the mean. These methods neglect that rotations belong...

  4. Initial study of optimal single-voxel 1H-MR spectroscopy parameters on femoral bone marrow

    International Nuclear Information System (INIS)

    Gao Zhenhua; Meng Quanfei; Zhou Chunxiang; Lin Erjian; Deng Demao

    2007-01-01

    Objective: To choose proper proton magnetic resonance spectroscopy ( 1 H-MRS) parameters to fit for practical femoral marrow cavity and to produce short-timed, well-repeated and excellent 1 H-MRS images. Methods: The tentative study of 1 H-MRS on the normal femoral bone marrow in 26 volunteers was performed with a 1.5 T MR after the informed consent. The single-voxel spectroscopy and stimulated echo acquisition mode were used for 1 H-MRS collection. 1 H-MRS parameters for 12 volunteers were 128 acquisitions, 1 cm x 1 cm x 1 cm volume of interest (VOI) size and repeatedly 2-3 times within the same location. 1 H-MRS parameters for another 14 volunteers were different numbers of acquisition (128 and 256 times, respectively) and different VOl sizes (2 cm x2 cm x2 cm and 1 cm x 1 cm x 1 cm, respectively). Results: For 1 H-MRS with 1 cm x 1 cm x 1 cm size of VOI and 128 times of acquisition with the full width half max of water ≤8-12 Hz, the base-line was steady and the signal-noise ratio was high up to 11.31. 1 H-MRS was different in the different femoral locations showing the maximum peak sites at near 0.90 ppm( x 10 -6 ) or 1.65 ppm, but 1 H-MRS within the same location was always same or similar with different VOI sizes (1 cm x 1 cm x 1 cm or 2 cm x 2 cm x 2 cm) or different numbers of acquisition(128 or 256 times). 1 H-MRS acquisition time was not related with the size of VOI but with the numbers of acquisition. 128 and 256 times of acquisition cost 199 s and 391 s, respectively. Conclusion: With the technique of small size of VOI(1 cm x 1 cm x 1 cm) and decreased numbers of acquisition (128 times), it is propable to get well-repeated and excellent 1 H-MRS within less time. It is also more practical for clinics to achieve 1 H-MRS of the femoral marrow with the proper technique. (authors)

  5. 2-Methyl-1H-benzimidazol-3-ium hydrogen phthalate

    Directory of Open Access Journals (Sweden)

    YuanQi Yu

    2011-10-01

    Full Text Available The asymmetric unit of the title compound, C8H9N2+·C8H5O4−, contains two independent ion pairs. In each 2-methyl-1H-benzimidazolium ion, an intramolecular O—H...O bond forms an S(7 graph-set motif. In the crystal, the components are linked by N—H...O hydrogen bonds, forming chains along [210]. Further stabilization is provided by weak C—H...O hydrogen bonds.

  6. 1H MR spectroscopy characteristics of cerebral alveolar echinococcosis

    International Nuclear Information System (INIS)

    Wang Jian; Yibanu Abudureheman; Jiang Chunhui; Yao Weihong; Tian Xiongling; Zhang Deqing; Liu Chen; Liu Wenya; Wen Hao

    2014-01-01

    Objective: To investigate the characteristics of proton magnetic resonance spectroscopy ( 1 H MRS) in patients with cerebral alveolar echinococcosis (CAE). Methods: Thirteen patients with 33 lesions proven to be CAE histologically and clinically were examined by conventional MRI and 2D multi-voxel spectroscopy with a 3.0 T double gradient superconductivity magnetic resonance scanner. Concentrations of the metabolites containing N-acetyl-aspartic-acid (NAA), Choline (Cho), Creatine (Cr), lipids and lactic acid (Lip + Lac), myo-Inositol (mI) were detected and the value of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr, mI/Cr were calculated. The values of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr, mI/Cr were compared between the lesions and the contralateral normal brain parenchyma. Statistical analysis was performed using the Wilcoxon signed-rank test. Results: CAE 1 H MRS in the lesions was characterized by the decrease of Cho, NAA to varying degrees, and a visible lipid with or without lactate peak. Compared with the control group, the ratio of NAA/Cr was decreased markedly, whereas Cho/Cr, mI/Cr increased mildly and (Lip + Lac)/Cr increased markedly in the lesions. The medians and interquartile ranges of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr and mI/Cr in the lesions were: 1.88 (1.24-2.23), 1.32 (1.07-1.58), 32.96 (24.59-47.30) and 0.91 (0.67-1.08), respectively. The medians and interquartile ranges of Cho/Cr, NAA/Cr, (Lip + Lac)/Cr and mI/Cr of control group were 0.84 (0.704-0.98), 2.00 (1.80-2.18), 0.90 (0.74-0.99) and 0.26 (0.18-0.31), respectively. There were statistically significant differences of the measures between the lesions and the control regions (Z=-5.932, -6.086, -6.946, -6.984, P<0.01). Conclusions: Multi-voxel 1 H MRS can reflect pathological characteristics of CAE. 1 H MRS provides metabolic information for diagnosis of CAE and may be a supplement to conventional magnetic resonance examination. (authors)

  7. Average is Over

    Science.gov (United States)

    Eliazar, Iddo

    2018-02-01

    The popular perception of statistical distributions is depicted by the iconic bell curve which comprises of a massive bulk of 'middle-class' values, and two thin tails - one of small left-wing values, and one of large right-wing values. The shape of the bell curve is unimodal, and its peak represents both the mode and the mean. Thomas Friedman, the famous New York Times columnist, recently asserted that we have entered a human era in which "Average is Over" . In this paper we present mathematical models for the phenomenon that Friedman highlighted. While the models are derived via different modeling approaches, they share a common foundation. Inherent tipping points cause the models to phase-shift from a 'normal' bell-shape statistical behavior to an 'anomalous' statistical behavior: the unimodal shape changes to an unbounded monotone shape, the mode vanishes, and the mean diverges. Hence: (i) there is an explosion of small values; (ii) large values become super-large; (iii) 'middle-class' values are wiped out, leaving an infinite rift between the small and the super large values; and (iv) "Average is Over" indeed.

  8. Maximum Acceleration Recording Circuit

    Science.gov (United States)

    Bozeman, Richard J., Jr.

    1995-01-01

    Coarsely digitized maximum levels recorded in blown fuses. Circuit feeds power to accelerometer and makes nonvolatile record of maximum level to which output of accelerometer rises during measurement interval. In comparison with inertia-type single-preset-trip-point mechanical maximum-acceleration-recording devices, circuit weighs less, occupies less space, and records accelerations within narrower bands of uncertainty. In comparison with prior electronic data-acquisition systems designed for same purpose, circuit simpler, less bulky, consumes less power, costs and analysis of data recorded in magnetic or electronic memory devices. Circuit used, for example, to record accelerations to which commodities subjected during transportation on trucks.

  9. Average nuclear surface properties

    International Nuclear Information System (INIS)

    Groote, H. von.

    1979-01-01

    The definition of the nuclear surface energy is discussed for semi-infinite matter. This definition is extended also for the case that there is a neutron gas instead of vacuum on the one side of the plane surface. The calculations were performed with the Thomas-Fermi Model of Syler and Blanchard. The parameters of the interaction of this model were determined by a least squares fit to experimental masses. The quality of this fit is discussed with respect to nuclear masses and density distributions. The average surface properties were calculated for different particle asymmetry of the nucleon-matter ranging from symmetry beyond the neutron-drip line until the system no longer can maintain the surface boundary and becomes homogeneous. The results of the calculations are incorporated in the nuclear Droplet Model which then was fitted to experimental masses. (orig.)

  10. Americans' Average Radiation Exposure

    International Nuclear Information System (INIS)

    2000-01-01

    We live with radiation every day. We receive radiation exposures from cosmic rays, from outer space, from radon gas, and from other naturally radioactive elements in the earth. This is called natural background radiation. It includes the radiation we get from plants, animals, and from our own bodies. We also are exposed to man-made sources of radiation, including medical and dental treatments, television sets and emission from coal-fired power plants. Generally, radiation exposures from man-made sources are only a fraction of those received from natural sources. One exception is high exposures used by doctors to treat cancer patients. Each year in the United States, the average dose to people from natural and man-made radiation sources is about 360 millirem. A millirem is an extremely tiny amount of energy absorbed by tissues in the body

  11. The 1H NMR profile of healthy dog cerebrospinal fluid.

    Directory of Open Access Journals (Sweden)

    Mihai Musteata

    Full Text Available The availability of data for reference values in cerebrospinal fluid for healthy humans is limited due to obvious practical and ethical issues. The variability of reported values for metabolites in human cerebrospinal fluid is quite large. Dogs present great similarities with humans, including in cases of central nervous system pathologies. The paper presents the first study on healthy dog cerebrospinal fluid metabolomic profile using (1H NMR spectroscopy. A number of 13 metabolites have been identified and quantified from cerebrospinal fluid collected from a group of 10 mix breed healthy dogs. The biological variability as resulting from the relative standard deviation of the physiological concentrations of the identified metabolites had a mean of 18.20% (range between 9.3% and 44.8%. The reported concentrations for metabolites may be used as normal reference values. The homogeneity of the obtained results and the low biologic variability show that the (1H NMR analysis of the dog's cerebrospinal fluid is reliable in designing and interpreting clinical and therapeutic trials in dogs with central nervous system pathologies.

  12. Multivoxel 1H-MR spectroscopy in obstructive sleep apnea hypopnea syndrome

    International Nuclear Information System (INIS)

    Liu Xuehuan; Liu Jun; Hao Caixian; Xu Liang; Wang Jinyue; Zhong Jin; Liu Zhenxing; Liu Jixiang

    2010-01-01

    Objective: To investigate the clinical value of multivoxel 1 H magnetic resonance spectroscopy ( 1 H-MRS) in patients with obstructive sleep apnea hypopnea syndrome (OSAHS). Materials and Methods: 20 patients (case group) with moderate to severe clinically diagnosed OSAHS and 20 age-gender matched healthy volunteers (control group) underwent brain multivoxel 1 H-MRS examinations. The ratios of brain metabolites of centrum ovale and basal ganglia were recorded respectively. Related clinical indexes, including sleep apnea and hypopnea index (AHI) and the average night-time oxygen saturation (SpO 2 ), were recorded. Results: In region of centrum ovale, the NAA/Cho and NAA/Cr of the case group decreased and were significantly lower than that of control group (P<0.05). The Cho/Cr of the case group was significantly increased compared to the controls (P<0.05). In region of basal ganglia, the NAA/Cho, NAA/Cr, and Cho/Cr had no significantly difference between the two groups (P>0.05). Lactate peak was not detected in the two groups. In the region of centrum ovale, the AHI showed inverse correlation to the NAA/Cho (P<0.05). The SpO 2 showed positive correlations to the NAA/Cho (P<0.05). There was no correlation between clinical indexes and NAA/Cr or Cho/Cr (P>0.05). Conclusion: Multivoxel 1 H-MRS could early detect the changes of cerebral metabolism in patients with OSAHS. It provides an objective imaging basis for the clinical diagnosis and treatment. (authors)

  13. Maximum Quantum Entropy Method

    OpenAIRE

    Sim, Jae-Hoon; Han, Myung Joon

    2018-01-01

    Maximum entropy method for analytic continuation is extended by introducing quantum relative entropy. This new method is formulated in terms of matrix-valued functions and therefore invariant under arbitrary unitary transformation of input matrix. As a result, the continuation of off-diagonal elements becomes straightforward. Without introducing any further ambiguity, the Bayesian probabilistic interpretation is maintained just as in the conventional maximum entropy method. The applications o...

  14. Maximum power demand cost

    International Nuclear Information System (INIS)

    Biondi, L.

    1998-01-01

    The charging for a service is a supplier's remuneration for the expenses incurred in providing it. There are currently two charges for electricity: consumption and maximum demand. While no problem arises about the former, the issue is more complicated for the latter and the analysis in this article tends to show that the annual charge for maximum demand arbitrarily discriminates among consumer groups, to the disadvantage of some [it

  15. Dynamics-based selective 2D 1H/1H chemical shift correlation spectroscopy under ultrafast MAS conditions

    Science.gov (United States)

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2015-05-01

    Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of 1H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of 1H/1H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials.

  16. Dynamics-based selective 2D 1H/1H chemical shift correlation spectroscopy under ultrafast MAS conditions

    International Nuclear Information System (INIS)

    Zhang, Rongchun; Ramamoorthy, Ayyalusamy

    2015-01-01

    Dynamics plays important roles in determining the physical, chemical, and functional properties of a variety of chemical and biological materials. However, a material (such as a polymer) generally has mobile and rigid regions in order to have high strength and toughness at the same time. Therefore, it is difficult to measure the role of mobile phase without being affected by the rigid components. Herein, we propose a highly sensitive solid-state NMR approach that utilizes a dipolar-coupling based filter (composed of 12 equally spaced 90° RF pulses) to selectively measure the correlation of 1 H chemical shifts from the mobile regions of a material. It is interesting to find that the rotor-synchronized dipolar filter strength decreases with increasing inter-pulse delay between the 90° pulses, whereas the dipolar filter strength increases with increasing inter-pulse delay under static conditions. In this study, we also demonstrate the unique advantages of proton-detection under ultrafast magic-angle-spinning conditions to enhance the spectral resolution and sensitivity for studies on small molecules as well as multi-phase polymers. Our results further demonstrate the use of finite-pulse radio-frequency driven recoupling pulse sequence to efficiently recouple weak proton-proton dipolar couplings in the dynamic regions of a molecule and to facilitate the fast acquisition of 1 H/ 1 H correlation spectrum compared to the traditional 2D NOESY (Nuclear Overhauser effect spectroscopy) experiment. We believe that the proposed approach is beneficial to study mobile components in multi-phase systems, such as block copolymers, polymer blends, nanocomposites, heterogeneous amyloid mixture of oligomers and fibers, and other materials

  17. 4-Methyl-5-phenyl-1H-pyrazol-3-ol

    Directory of Open Access Journals (Sweden)

    Tara Shahani

    2010-07-01

    Full Text Available The title compound, C10H10N2O, crystallizes with two independent molecules in the asymmetric unit, having closely comparable geometries. The dihedral angles between the 1H-pyrazole and benzene rings in the two molecules are 39.57 (14 and 41.95 (13°. The two molecules are each connected to neighbouring molecules by pairs of intermolecular O—H...N hydrogen bonds, forming dimers with R22(8 ring motifs. These dimers are further linked into R44(10 ring motifs by intermolecular N—H...O hydrogen bonds, forming chains along [101]. The crystal structure is further stabilized by a C—H...π interaction.

  18. 1H NMR visibility of mammalian glycogen in solution

    International Nuclear Information System (INIS)

    Zang, L.H.; Rothman, D.L.; Shulman, R.G.

    1990-01-01

    High-resolution 1 H NMR spectra of rabbit liver glycogen in 2 H 2 O were obtained at 500 MHz, and several resonances were assigned by comparison with the chemical shifts of α-linked diglucose molecules. The NMR relaxation times T 1 and T 2 of glycogen in 2 H 2 O were determined to be 1.1 and 0.029 s, respectively. The measured natural linewidth of the carbon-1 proton is in excellent agreement with that calculated from T 2 . The visibility measurements made by digesting glycogen and comparing glucose and glycogen signal intensities demonstrate that in spite of the very high molecular weight, all of the proton nuclei in glycogen contribute to the NMR spectrum. The result is not unexpected, since 100% NMR visibility was previously observed from the carbon nuclei of glycogen, due to the rapid intramolecular motions

  19. LCLS Maximum Credible Beam Power

    International Nuclear Information System (INIS)

    Clendenin, J.

    2005-01-01

    The maximum credible beam power is defined as the highest credible average beam power that the accelerator can deliver to the point in question, given the laws of physics, the beam line design, and assuming all protection devices have failed. For a new accelerator project, the official maximum credible beam power is determined by project staff in consultation with the Radiation Physics Department, after examining the arguments and evidence presented by the appropriate accelerator physicist(s) and beam line engineers. The definitive parameter becomes part of the project's safety envelope. This technical note will first review the studies that were done for the Gun Test Facility (GTF) at SSRL, where a photoinjector similar to the one proposed for the LCLS is being tested. In Section 3 the maximum charge out of the gun for a single rf pulse is calculated. In Section 4, PARMELA simulations are used to track the beam from the gun to the end of the photoinjector. Finally in Section 5 the beam through the matching section and injected into Linac-1 is discussed

  20. Maximum likely scale estimation

    DEFF Research Database (Denmark)

    Loog, Marco; Pedersen, Kim Steenstrup; Markussen, Bo

    2005-01-01

    A maximum likelihood local scale estimation principle is presented. An actual implementation of the estimation principle uses second order moments of multiple measurements at a fixed location in the image. These measurements consist of Gaussian derivatives possibly taken at several scales and/or ...

  1. Robust Maximum Association Estimators

    NARCIS (Netherlands)

    A. Alfons (Andreas); C. Croux (Christophe); P. Filzmoser (Peter)

    2017-01-01

    textabstractThe maximum association between two multivariate variables X and Y is defined as the maximal value that a bivariate association measure between one-dimensional projections αX and αY can attain. Taking the Pearson correlation as projection index results in the first canonical correlation

  2. Temperature dependence of 1H NMR chemical shifts and its influence on estimated metabolite concentrations.

    Science.gov (United States)

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

    2017-12-01

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

  3. Bis(1-benzyl-1H-benzimidazole-κN3dichloridozinc

    Directory of Open Access Journals (Sweden)

    Rachid Bouhfid

    2014-03-01

    Full Text Available In the title compound, [ZnCl2(C14H12N22], the ZnII atom exhibits a distorted tetrahedral coordination geometry involving two chloride anions and two N-atom donors from 1-benzyl-1H-benzimidazole ligands. In both ligands, the benzyl and benzimidazole rings are nearly perpendicular [dihedral angles = 81.7 (2 and 81.5 (2°]. The two benzimidazole systems are essentially planar [maximum deviations = 0.015 (3 and 0.020 (2 Å] and form a dihedral angle of 78.09 (8°. In the crystal, centrosymmetrically related molecules are linked by pairs of C—H...Cl hydrogen bonds into chains parallel to the a axis.

  4. Maximum power point tracking

    International Nuclear Information System (INIS)

    Enslin, J.H.R.

    1990-01-01

    A well engineered renewable remote energy system, utilizing the principal of Maximum Power Point Tracking can be m ore cost effective, has a higher reliability and can improve the quality of life in remote areas. This paper reports that a high-efficient power electronic converter, for converting the output voltage of a solar panel, or wind generator, to the required DC battery bus voltage has been realized. The converter is controlled to track the maximum power point of the input source under varying input and output parameters. Maximum power point tracking for relative small systems is achieved by maximization of the output current in a battery charging regulator, using an optimized hill-climbing, inexpensive microprocessor based algorithm. Through practical field measurements it is shown that a minimum input source saving of 15% on 3-5 kWh/day systems can easily be achieved. A total cost saving of at least 10-15% on the capital cost of these systems are achievable for relative small rating Remote Area Power Supply systems. The advantages at larger temperature variations and larger power rated systems are much higher. Other advantages include optimal sizing and system monitor and control

  5. Ophthalmic antihistamines and H1-H4 receptors.

    Science.gov (United States)

    Wade, Laurie; Bielory, Leonard; Rudner, Shara

    2012-10-01

    Antihistamines exert pharmacologic effects by binding to four histamine receptors (H1-H4) at different affinities, producing variable effects depending on the receptor they predominantly bind to. This review's purpose is to determine the relative potency of antihistamines by comparing their binding affinities to these receptors. Studies on binding affinities of antihistamines to histamine receptors were reviewed and the dissociation constant for inhibitor binding (Ki) analyzed to determine the most and least potent antihistamine for each receptor. We retrieved the binding affinities for nineteen antihistamines. For H1 receptors, pyrilamine exhibited the highest affinity (Ki = 0.8 nM), and thioperamide the lowest (Ki = 280, 000 nM). For H2 receptors, ranitidine exhibited the highest affinity (Ki = 187 nM), and olopatadine the lowest (Ki = 100 ,000 nM). For the recently discovered H3 and H4 receptors, thioperamide exhibited the highest affinity (Ki = 1.1 nM), and olopatadine exhibited the lowest (Ki = 79 ,400 nM), to H3. Data on binding affinities to the H4 receptor exist for: ketotifen, pheniramine, ranitidine, cimetidine and thioperamide. Of these, thioperamide exhibited the highest affinity (Ki = 27 nM), whereas cimetidine and ranitidine exhibited the lowest affinity (Ki = >10, 000 nM) for H4 receptors. This review summarizes the relative potency of antihistamines based on their binding affinities to the four histamine receptors. Although data on binding affinities of antihistamines to the H4 receptor are sparse, it is apparent that further research on these histamine subtypes may open new venues for more direct treatment with a higher therapeutic efficacy on allergic disorders including those affecting the ocular surface.

  6. Spatially localized 1H NMR spectra of metabolites in the human brain

    International Nuclear Information System (INIS)

    Hanstock, C.C.; Rothman, D.L.; Jue, T.; Shulman, R.G.; Prichard, J.W.

    1988-01-01

    Using a surface coil, the authors have obtained 1 H NMR spectra from metabolites in the human brain. Localization was achieved by combining depth pulses with image-selected in vivo spectroscopy magnetic field gradient methods. 1 H spectra in which total creatine (3.03 ppm) has a signal/noise ratio of 95:1 were obtained in 4 min from 14 ml of brain. A resonance at 2.02 ppm consisting predominantly of N-acetylaspartate was measured relative to the creatine peak in gray and white matter, and the ratio was lower in the white matter. The spin-spin relaxation times of N-acetylaspartate and creatine were measured in white and gray matter and while creatine relaxation times were the same in both, the N-acetylaspartate relaxation time was longer in white matter. Lactate was detected in the normoxic brain and the average of three measurements was ∼0.5 mM from comparison with the creatine plus phosphocreatine peak, which was assumed to be 10.5 mM

  7. Maximum entropy methods

    International Nuclear Information System (INIS)

    Ponman, T.J.

    1984-01-01

    For some years now two different expressions have been in use for maximum entropy image restoration and there has been some controversy over which one is appropriate for a given problem. Here two further entropies are presented and it is argued that there is no single correct algorithm. The properties of the four different methods are compared using simple 1D simulations with a view to showing how they can be used together to gain as much information as possible about the original object. (orig.)

  8. 2-(1H-Benzimidazol-2-ylphenol

    Directory of Open Access Journals (Sweden)

    S. M. Prakash

    2014-02-01

    Full Text Available The title molecule, C13H10N2O, is essentially planar, the maximum deviation from the plane of the non-H atoms being 0.016 (2 Å. The imidazole ring makes a dihedral angle of 0.37 (13° with the attached benzene ring. An intramolecular O—H...N hydrogen bond generates an S(6 ring motif. In the crystal, molecules are linked through N—H...O hydrogen bonds, forming chains propagating in [001]. The crystal packing also features four π–π stacking interactions involving the imidazole ring, fused benzene ring and attached benzene ring system [centroid–centroid distances = 3.6106 (17, 3.6108 (17, 3.6666 (17 and 3.6668 (17 Å].

  9. The last glacial maximum

    Science.gov (United States)

    Clark, P.U.; Dyke, A.S.; Shakun, J.D.; Carlson, A.E.; Clark, J.; Wohlfarth, B.; Mitrovica, J.X.; Hostetler, S.W.; McCabe, A.M.

    2009-01-01

    We used 5704 14C, 10Be, and 3He ages that span the interval from 10,000 to 50,000 years ago (10 to 50 ka) to constrain the timing of the Last Glacial Maximum (LGM) in terms of global ice-sheet and mountain-glacier extent. Growth of the ice sheets to their maximum positions occurred between 33.0 and 26.5 ka in response to climate forcing from decreases in northern summer insolation, tropical Pacific sea surface temperatures, and atmospheric CO2. Nearly all ice sheets were at their LGM positions from 26.5 ka to 19 to 20 ka, corresponding to minima in these forcings. The onset of Northern Hemisphere deglaciation 19 to 20 ka was induced by an increase in northern summer insolation, providing the source for an abrupt rise in sea level. The onset of deglaciation of the West Antarctic Ice Sheet occurred between 14 and 15 ka, consistent with evidence that this was the primary source for an abrupt rise in sea level ???14.5 ka.

  10. Complete 1H NMR spectral analysis of ten chemical markers of Ginkgo biloba

    OpenAIRE

    Napolitano, José G.; Lankin, David C.; Chen, Shao-Nong; Pauli, Guido F.

    2012-01-01

    The complete and unambiguous 1H NMR assignments of ten marker constituents of Ginkgo biloba are described. The comprehensive 1H NMR profiles (fingerprints) of ginkgolide A, ginkgolide B, ginkgolide C, ginkgolide J, bilobalide, quercetin, kaempferol, isorhamnetin, isoquercetin, and rutin in DMSO-d6 were obtained through the examination of 1D 1H NMR and 2D 1H,1H-COSY data, in combination with 1H iterative Full Spin Analysis (HiFSA). The computational analysis of discrete spin systems allowed a ...

  11. Maximum Entropy Fundamentals

    Directory of Open Access Journals (Sweden)

    F. Topsøe

    2001-09-01

    Full Text Available Abstract: In its modern formulation, the Maximum Entropy Principle was promoted by E.T. Jaynes, starting in the mid-fifties. The principle dictates that one should look for a distribution, consistent with available information, which maximizes the entropy. However, this principle focuses only on distributions and it appears advantageous to bring information theoretical thinking more prominently into play by also focusing on the "observer" and on coding. This view was brought forward by the second named author in the late seventies and is the view we will follow-up on here. It leads to the consideration of a certain game, the Code Length Game and, via standard game theoretical thinking, to a principle of Game Theoretical Equilibrium. This principle is more basic than the Maximum Entropy Principle in the sense that the search for one type of optimal strategies in the Code Length Game translates directly into the search for distributions with maximum entropy. In the present paper we offer a self-contained and comprehensive treatment of fundamentals of both principles mentioned, based on a study of the Code Length Game. Though new concepts and results are presented, the reading should be instructional and accessible to a rather wide audience, at least if certain mathematical details are left aside at a rst reading. The most frequently studied instance of entropy maximization pertains to the Mean Energy Model which involves a moment constraint related to a given function, here taken to represent "energy". This type of application is very well known from the literature with hundreds of applications pertaining to several different elds and will also here serve as important illustration of the theory. But our approach reaches further, especially regarding the study of continuity properties of the entropy function, and this leads to new results which allow a discussion of models with so-called entropy loss. These results have tempted us to speculate over

  12. Measurement of {sup 1}H-{sup 15}N and {sup 1}H-{sup 13}C residual dipolar couplings in nucleic acids from TROSY intensities

    Energy Technology Data Exchange (ETDEWEB)

    Ying Jinfa [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Wang Jinbu [National Cancer Institute, National Institutes of Health, Structural Biophysics Laboratory (United States); Grishaev, Alex [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States); Yu Ping; Wang Yunxing [National Cancer Institute, National Institutes of Health, Structural Biophysics Laboratory (United States); Bax, Ad, E-mail: bax@nih.gov [National Institutes of Health, Laboratory of Chemical Physics, National Institute of Diabetes and Digestive and Kidney Diseases (United States)

    2011-09-15

    Analogous to the recently introduced ARTSY method for measurement of one-bond {sup 1}H-{sup 15}N residual dipolar couplings (RDCs) in large perdeuterated proteins, we introduce methods for measurement of base {sup 13}C-{sup 1}H and {sup 15}N-{sup 1}H RDCs in protonated nucleic acids. Measurements are based on quantitative analysis of intensities in {sup 1}H-{sup 15}N and {sup 13}C-{sup 1}H TROSY-HSQC spectra, and are illustrated for a 71-nucleotide adenine riboswitch. Results compare favorably with those of conventional frequency-based measurements in terms of completeness and convenience of use. The ARTSY method derives the size of the coupling from the ratio of intensities observed in two TROSY-HSQC spectra recorded with different dephasing delays, thereby minimizing potential resonance overlap problems. Precision of the RDC measurements is limited by the signal-to-noise ratio, S/N, achievable in the 2D TROSY-HSQC reference spectrum, and is approximately given by 30/(S/N) Hz for {sup 15}N-{sup 1}H and 65/(S/N) Hz for {sup 13}C-{sup 1}H. The signal-to-noise ratio of both {sup 1}H-{sup 15}N and {sup 1}H-{sup 13}C spectra greatly benefits when water magnetization during the experiments is not perturbed, such that rapid magnetization transfer from bulk water to the nucleic acid, mediated by rapid amino and hydroxyl hydrogen exchange coupled with {sup 1}H-{sup 1}H NOE transfer, allows for fast repetition of the experiment. RDCs in the mutated helix 1 of the riboswitch are compatible with nucleotide-specifically modeled, idealized A-form geometry and a static orientation relative to the helix 2/3 pair, which differs by ca 6 Degree-Sign relative to the X-ray structure of the native riboswitch.

  13. Probable maximum flood control

    International Nuclear Information System (INIS)

    DeGabriele, C.E.; Wu, C.L.

    1991-11-01

    This study proposes preliminary design concepts to protect the waste-handling facilities and all shaft and ramp entries to the underground from the probable maximum flood (PMF) in the current design configuration for the proposed Nevada Nuclear Waste Storage Investigation (NNWSI) repository protection provisions were furnished by the United States Bureau of Reclamation (USSR) or developed from USSR data. Proposed flood protection provisions include site grading, drainage channels, and diversion dikes. Figures are provided to show these proposed flood protection provisions at each area investigated. These areas are the central surface facilities (including the waste-handling building and waste treatment building), tuff ramp portal, waste ramp portal, men-and-materials shaft, emplacement exhaust shaft, and exploratory shafts facility

  14. Introduction to maximum entropy

    International Nuclear Information System (INIS)

    Sivia, D.S.

    1988-01-01

    The maximum entropy (MaxEnt) principle has been successfully used in image reconstruction in a wide variety of fields. We review the need for such methods in data analysis and show, by use of a very simple example, why MaxEnt is to be preferred over other regularizing functions. This leads to a more general interpretation of the MaxEnt method, and its use is illustrated with several different examples. Practical difficulties with non-linear problems still remain, this being highlighted by the notorious phase problem in crystallography. We conclude with an example from neutron scattering, using data from a filter difference spectrometer to contrast MaxEnt with a conventional deconvolution. 12 refs., 8 figs., 1 tab

  15. Solar maximum observatory

    International Nuclear Information System (INIS)

    Rust, D.M.

    1984-01-01

    The successful retrieval and repair of the Solar Maximum Mission (SMM) satellite by Shuttle astronauts in April 1984 permitted continuance of solar flare observations that began in 1980. The SMM carries a soft X ray polychromator, gamma ray, UV and hard X ray imaging spectrometers, a coronagraph/polarimeter and particle counters. The data gathered thus far indicated that electrical potentials of 25 MeV develop in flares within 2 sec of onset. X ray data show that flares are composed of compressed magnetic loops that have come too close together. Other data have been taken on mass ejection, impacts of electron beams and conduction fronts with the chromosphere and changes in the solar radiant flux due to sunspots. 13 references

  16. Introduction to maximum entropy

    International Nuclear Information System (INIS)

    Sivia, D.S.

    1989-01-01

    The maximum entropy (MaxEnt) principle has been successfully used in image reconstruction in a wide variety of fields. The author reviews the need for such methods in data analysis and shows, by use of a very simple example, why MaxEnt is to be preferred over other regularizing functions. This leads to a more general interpretation of the MaxEnt method, and its use is illustrated with several different examples. Practical difficulties with non-linear problems still remain, this being highlighted by the notorious phase problem in crystallography. He concludes with an example from neutron scattering, using data from a filter difference spectrometer to contrast MaxEnt with a conventional deconvolution. 12 refs., 8 figs., 1 tab

  17. Functional Maximum Autocorrelation Factors

    DEFF Research Database (Denmark)

    Larsen, Rasmus; Nielsen, Allan Aasbjerg

    2005-01-01

    MAF outperforms the functional PCA in concentrating the interesting' spectra/shape variation in one end of the eigenvalue spectrum and allows for easier interpretation of effects. Conclusions. Functional MAF analysis is a useful methods for extracting low dimensional models of temporally or spatially......Purpose. We aim at data where samples of an underlying function are observed in a spatial or temporal layout. Examples of underlying functions are reflectance spectra and biological shapes. We apply functional models based on smoothing splines and generalize the functional PCA in......\\verb+~+\\$\\backslash\\$cite{ramsay97} to functional maximum autocorrelation factors (MAF)\\verb+~+\\$\\backslash\\$cite{switzer85,larsen2001d}. We apply the method to biological shapes as well as reflectance spectra. {\\$\\backslash\\$bf Methods}. MAF seeks linear combination of the original variables that maximize autocorrelation between...

  18. Regularized maximum correntropy machine

    KAUST Repository

    Wang, Jim Jing-Yan; Wang, Yunji; Jing, Bing-Yi; Gao, Xin

    2015-01-01

    In this paper we investigate the usage of regularized correntropy framework for learning of classifiers from noisy labels. The class label predictors learned by minimizing transitional loss functions are sensitive to the noisy and outlying labels of training samples, because the transitional loss functions are equally applied to all the samples. To solve this problem, we propose to learn the class label predictors by maximizing the correntropy between the predicted labels and the true labels of the training samples, under the regularized Maximum Correntropy Criteria (MCC) framework. Moreover, we regularize the predictor parameter to control the complexity of the predictor. The learning problem is formulated by an objective function considering the parameter regularization and MCC simultaneously. By optimizing the objective function alternately, we develop a novel predictor learning algorithm. The experiments on two challenging pattern classification tasks show that it significantly outperforms the machines with transitional loss functions.

  19. Regularized maximum correntropy machine

    KAUST Repository

    Wang, Jim Jing-Yan

    2015-02-12

    In this paper we investigate the usage of regularized correntropy framework for learning of classifiers from noisy labels. The class label predictors learned by minimizing transitional loss functions are sensitive to the noisy and outlying labels of training samples, because the transitional loss functions are equally applied to all the samples. To solve this problem, we propose to learn the class label predictors by maximizing the correntropy between the predicted labels and the true labels of the training samples, under the regularized Maximum Correntropy Criteria (MCC) framework. Moreover, we regularize the predictor parameter to control the complexity of the predictor. The learning problem is formulated by an objective function considering the parameter regularization and MCC simultaneously. By optimizing the objective function alternately, we develop a novel predictor learning algorithm. The experiments on two challenging pattern classification tasks show that it significantly outperforms the machines with transitional loss functions.

  20. 3-Isobutyl-4-phenylsulfanyl-1H-pyrazol-5-ol

    Directory of Open Access Journals (Sweden)

    Tara Shahani

    2011-02-01

    Full Text Available The asymmetric unit of the title compound, C13H16N2OS, contains two independent molecules (A and B. The pyrazole ring [maximum deviations = 0.0049 (17 Å in molecule A and 0.0112 (19 Å in molecule B] makes a dihedral angle of 70.23 (11 and 73.18 (12° with the phenyl ring in molecules A and B, respectively. The isobutyl group in molecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5:0.142 (5. In the crystal, molecules A and B are linked via a pair of intermolecular N—H...O hydrogen bonds, generating an R22(8 ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by intermolecular N—H...O and weak C—H...S hydrogen bonds. The crystal is further stablized by weak π–π interactions [centroid–centroid distances = 3.5698 (13 and 3.5287 (12 Å].

  1. The Relation between Non-adipose Muscle Fat and Hepatic Steatosis Studied with Localized 1H Magnetic Resonance Spectroscopy (1H MRS) and LC-MS Techniques

    NARCIS (Netherlands)

    Ginneken, van V.J.T.; Booms, Ronald; Verheij, Elwin; Vries, Evert De; Greef, Der Jan Van

    2016-01-01

    Aim/objective: In this study we investigated ectopic fat storage in the muscle and the liver using 1H Magnetic Resonance Spectroscopy (1H-MRS). The inability to store fat in adipose tissue leads to ectopic Triacylglycerol (TG) accumulation in muscle followed by the liver: the so called “overflow

  2. Data of evolutionary structure change: 1ONAD-1H9PA [Confc[Archive

    Lifescience Database Archive (English)

    Full Text Available 1ONAD-1H9PA 1ONA 1H9P D A ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAK...WNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLK--TNALHFMFNQFSKDQKDLILQGDATTGTD...tryChain> 1ONA D 1ONAD

  3. Data of evolutionary structure change: 1ONAD-1H9WA [Confc[Archive

    Lifescience Database Archive (English)

    Full Text Available 1ONAD-1H9WA 1ONA 1H9W D A ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAK...WNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLK-TNALHFMFNQFSKDQKDLILQGDATTGTDG...yChain> 1ONA D 1ONAD

  4. The difference between alternative averages

    Directory of Open Access Journals (Sweden)

    James Vaupel

    2012-09-01

    Full Text Available BACKGROUND Demographers have long been interested in how compositional change, e.g., change in age structure, affects population averages. OBJECTIVE We want to deepen understanding of how compositional change affects population averages. RESULTS The difference between two averages of a variable, calculated using alternative weighting functions, equals the covariance between the variable and the ratio of the weighting functions, divided by the average of the ratio. We compare weighted and unweighted averages and also provide examples of use of the relationship in analyses of fertility and mortality. COMMENTS Other uses of covariances in formal demography are worth exploring.

  5. Solar maximum mission

    International Nuclear Information System (INIS)

    Ryan, J.

    1981-01-01

    By understanding the sun, astrophysicists hope to expand this knowledge to understanding other stars. To study the sun, NASA launched a satellite on February 14, 1980. The project is named the Solar Maximum Mission (SMM). The satellite conducted detailed observations of the sun in collaboration with other satellites and ground-based optical and radio observations until its failure 10 months into the mission. The main objective of the SMM was to investigate one aspect of solar activity: solar flares. A brief description of the flare mechanism is given. The SMM satellite was valuable in providing information on where and how a solar flare occurs. A sequence of photographs of a solar flare taken from SMM satellite shows how a solar flare develops in a particular layer of the solar atmosphere. Two flares especially suitable for detailed observations by a joint effort occurred on April 30 and May 21 of 1980. These flares and observations of the flares are discussed. Also discussed are significant discoveries made by individual experiments

  6. Sharp green electroluminescence from 1H-pyrazolo[3,4-b]quinoline-based light-emitting diodes

    Science.gov (United States)

    Tao, Y. T.; Balasubramaniam, E.; Danel, A.; Jarosz, B.; Tomasik, P.

    2000-09-01

    A multilayer organic light-emitting diode was fabricated using a fluorescent compound {6-N,N-diethylamino-1-methyl-3-phenyl-1H-pyrazolo[3,4-b]quinoline} (PAQ-NEt2) doped into the hole-transporting layer of NPB {4,4'-bis[N-(1-naphthyl-1-)-N-phenyl-amino]-biphenyl}, with the TPBI {2,2',2″-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole]} as an electrontransporting material. At 16% PAQ-NEt2 doping concentration, the device gave a sharp, bright, and efficient green electroluminescence (EL) peaked at around 530 nm. The full width at half maximum of the EL is 60 nm, which is 60% of the green emission from typical NPB/AlQ [where AlQ=tris(8-hydroxyquinoline) aluminum] device. For the same concentration, a maximum luminance of 37 000 cd/m2 was obtained at 10.0 V and the maximum power, luminescence, and external quantum efficiencies were obtained 4.2 lm/W, 6.0 cd/A, and 1.6%, respectively, at 5.0 V.

  7. Synthesis of new trihalo methylated and non-symmetrical substituted 2-(1H-pyrazolyl)-5-(1H-pyrazolylcarbonyl)pyridines

    International Nuclear Information System (INIS)

    Bonacorso, Helio G.; Paim, Gisele R.; Guerra, Carolina Z.; Sehnem, Ronan C.; Cechinel, Cleber A.; Porte, Liliane M. F.; Martins, Marcos A. P.; Zanatta, Nilo

    2009-01-01

    This paper describes the synthesis of a new series of 2-[3-alkyl(aryl/heteroaryl)-5-trifluoro(chloro)methyl-5-hydroxy-4,5-dihydro -1H-pyrazol-1-yl]-5- [3-alkyl(aryl/heteroaryl)-5-trifluoro(chloro)methyl-5-hydroxy= -4,5-dihydro-1H-pyrazol-1-yl-1-carbonyl] pyridines by the cyclocondensation reaction of 4-alkoxy-4-alkyl(aryl/heteroaryl)-1,1,1- trifluoro(chloro) -3-alken- 2-ones [CX 3 C(O)CH=CR 1 OR, where R = Me, Et; R 1 = H, Me, Ph, 4-MeOPh, 4-NO 2 Ph, 4,4'-Biphenyl, 1-Naphthyl, Fur-2-yl, Thien-2-yl and X = F, Cl] with 6-hydrazinonicotinic hydrazide hydrate. Yields of 62 to 97% were obtained when the reactions were performed in ethanol as solvent at 78 deg C for 4 hours. In a subsequent step, the dehydration reactions of 2-(5-hydroxy-1H-pyrazol-1-yl)-5-(5-hydroxy-1H?pyrazol-1-yl-1-carbonyl) pyridines were carried out in pyridine/benzene in the presence of thionyl chloride and led to the isolation of a series of 2- [3-alkyl(aryl/heteroaryl)-5-trifluoro(chloro)methyl-1H-pyrazol-1-yl]-5- [3-alkyl(aryl/heteroaryl)-5 -trifluoro(chloro)methyl-1H-pyrazol-1-yl-1-carbonyl]pyridi= nes, in 64 to 86% yields. (author)

  8. Working Memory Modulates Glutamate Levels in the Dorsolateral Prefrontal Cortex during 1H fMRS

    Directory of Open Access Journals (Sweden)

    Eric A. Woodcock

    2018-03-01

    Full Text Available Glutamate is involved in excitatory neurotransmission and metabolic processes related to brain function. Previous studies using proton functional magnetic resonance spectroscopy (1H fMRS have demonstrated elevated cortical glutamate levels by 2–4% during visual and motor stimulation, relative to periods of no stimulation. Here, we extended this approach to working memory cognitive task performance, which has been consistently associated with dorsolateral prefrontal cortex (dlPFC activation. Sixteen healthy adult volunteers completed a continuous visual fixation “rest” task followed by a letter 2-back working memory task during 1H fMRS acquisition of the left dlPFC, which encompassed Brodmann areas 45 and 46 over a 4.5-cm3 volume. Using a 100% automated fitting procedure integrated with LCModel, raw spectra were eddy current-, phase-, and shift-corrected prior to quantification resulting in a 32s temporal resolution or 8 averages per spectra. Task compliance was high (95 ± 11% correct and the mean Cramer-Rao Lower Bound of glutamate was 6.9 ± 0.9%. Relative to continuous passive visual fixation, left dlPFC glutamate levels were significantly higher by 2.7% (0.32 mmol/kg wet weight during letter 2-back performance. Elevated dlPFC glutamate levels reflect increased metabolic activity and excitatory neurotransmission driven by working memory-related cognitive demands. These results provide the first in vivo demonstration of elevated dlPFC glutamate levels during working memory.

  9. Maximum likelihood Bayesian averaging of airflow models in unsaturated fractured tuff using Occam and variance windows

    NARCIS (Netherlands)

    Morales-Casique, E.; Neuman, S.P.; Vesselinov, V.V.

    2010-01-01

    We use log permeability and porosity data obtained from single-hole pneumatic packer tests in six boreholes drilled into unsaturated fractured tuff near Superior, Arizona, to postulate, calibrate and compare five alternative variogram models (exponential, exponential with linear drift, power,

  10. 5-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene]-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H-dione

    Directory of Open Access Journals (Sweden)

    Salman A. Khan

    2010-03-01

    Full Text Available The title compound, 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene]-1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H-dione, has been synthesized by condensation of 1,3-diethyl-2-thiobarbituric acid and 3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde in ethanol in the presence of pyridine. The structure of this new compound was confirmed by elemental analysis, IR, 1H-NMR, 13C-NMR and EI-MS spectral analysis.

  11. Complete 1H NMR spectral analysis of ten chemical markers of Ginkgo biloba.

    Science.gov (United States)

    Napolitano, José G; Lankin, David C; Chen, Shao-Nong; Pauli, Guido F

    2012-08-01

    The complete and unambiguous (1)H NMR assignments of ten marker constituents of Ginkgo biloba are described. The comprehensive (1)H NMR profiles (fingerprints) of ginkgolide A, ginkgolide B, ginkgolide C, ginkgolide J, bilobalide, quercetin, kaempferol, isorhamnetin, isoquercetin, and rutin in DMSO-d(6) were obtained through the examination of 1D (1)H NMR and 2D (1)H,(1)H-COSY data, in combination with (1)H iterative full spin analysis (HiFSA). The computational analysis of discrete spin systems allowed a detailed characterization of all the (1)H NMR signals in terms of chemical shifts (δ(H)) and spin-spin coupling constants (J(HH)), regardless of signal overlap and higher order coupling effects. The capability of the HiFSA-generated (1)H fingerprints to reproduce experimental (1)H NMR spectra at different field strengths was also evaluated. As a result of this analysis, a revised set of (1)H NMR parameters for all ten phytoconstituents was assembled. Furthermore, precise (1)H NMR assignments of the sugar moieties of isoquercetin and rutin are reported for the first time. Copyright © 2012 John Wiley & Sons, Ltd.

  12. X-ray diffraction analysis and MO calculations of 1H-tetrazole; 1H-tetorazoru no Xsen kessho kozo kaiseki to bunshi kido keisan

    Energy Technology Data Exchange (ETDEWEB)

    Ono, Yoshio.; Akutsu, Yoshiaki.; Arai, Mitsuru.; Tamura, Masamitsu. [The University of Tokyo, Tokyo (Japan). School of Engineering; Matsunaga, Takehiro. [National Institute of Materials and Chemical Research, Tsukuba (Japan)

    1999-02-28

    The X-ray diffraction analysis and the MO calculations of 1H-tetrazole were carried out, in order to explain its high stability. From the X-ray diffraction analysis, five bonds in the ring have intermediate lengths between single and double bond lengths. Therefore, 1H-tetrazole is quite stable because of its aromaticity. The N1-C5 distance of 1.315A is significantly short. The molecular structure which was calculated by the ab initio MO calculation of one 1H-tetrazole molecule at MP2/6-31G* level, showed a good agreement with our experimental one, except for the abnormal short N1-C5 distance. From the calculations of dimers and trimers, 1H-tetrazole is shown to be stabilized by a strong intermolecular electrostatic interaction between the protons and the delocalized electrons over the ring. (author)

  13. 1H MRS can detect dose dependent effects in irradiated tumor cells and spheroids

    International Nuclear Information System (INIS)

    Grande, S.; Viti, V.; Guidoni, L.; Luciani, A.M.

    2003-01-01

    Full text: 1 H MR spectra of tumour cells are often characterised by the presence of intense signals from the methylene fatty acid chains of mobile lipids (ML), mostly triglycerides (TG). In previous work (Magnetic Resonance in Medicine ,1999, 42:248-257), we showed that the intensity of these signals is modulated by cell proliferation. Polyunsaturation levels of the fatty acid chains were also found higher when mobile lipid signals were intense, in agreement with independent findings by other authors (Nat. Med . 1999, 5:1323-1327). Cells from breast carcinoma (MCF 7) were irradiated at increasing doses (5 - 40 Gy) to detect spectral differences in irradiated cells and to relate them to the metabolic breakdown accompanying cell death. Early and late, metabolism mediated , effects were observed. The main effect observed shortly after treatment was a decrease in ML peak intensity, probably from the oxidative damage to the involved lipid structures. On the other hand, when cells were observed after 24, 48 and 72 hours, irradiated cells displayed more intense ML peaks, with a maximum effect after 48 hours, irrespective of the initial intensity of ML signals. The effect was found dose dependent. Also peaks from lipid polyunsaturation were found higher in irradiated samples. Moreover, also phosphorylcholine and glutathione signals were affected by irradiation. Similar effects were found in multicellular spheroids from the same cell strain. Association of the observed changes with apoptotic death is currently under consideration

  14. Rapid Determination of Total Thujone in Absinthe Using 1H NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Yulia B. Monakhova

    2011-01-01

    Full Text Available 1H NMR spectroscopy is utilized to quantify total thujone (sum of α- and β-isomers in absinthe. For sample preparation, a simple dilution with buffer is required. Thujone produces a distinct peak of the CH2 group in the cyclopentanone moiety in the 2.13–2.11 ppm range. No overlap with other typical constituents such as anethole or fenchone occurs. The detection limit of 0.3 mg/L is adequate to control the EU maximum limit. The relative standard deviation was 6%, and linearity was observed from 1 to 100 mg/L. Applicability was proven by analysis of 69 authentic absinthes. The correlation between NMR and our previous method consisting of liquid-liquid extraction followed by GC/MS was significant (P<0.0001,R=0.93. The simple and cheap NMR method can be used for rapid screening of absinthes for total thujone content while chromatographic techniques are recommended for more specific (α- and β-thujone isomers analysis if required.

  15. Independence, Odd Girth, and Average Degree

    DEFF Research Database (Denmark)

    Löwenstein, Christian; Pedersen, Anders Sune; Rautenbach, Dieter

    2011-01-01

      We prove several tight lower bounds in terms of the order and the average degree for the independence number of graphs that are connected and/or satisfy some odd girth condition. Our main result is the extension of a lower bound for the independence number of triangle-free graphs of maximum...... degree at most three due to Heckman and Thomas [Discrete Math 233 (2001), 233–237] to arbitrary triangle-free graphs. For connected triangle-free graphs of order n and size m, our result implies the existence of an independent set of order at least (4n−m−1) / 7.  ...

  16. Potential and limitations of 2D sup 1 H- sup 1 H spin-exchange CRAMPS experiments to characterize structures of organic solids

    CERN Document Server

    Brus, J; Petrickova, H

    2002-01-01

    A brief overview of our recent results concerning the application of 2D CRAMPS experiments to investigate a wide range of materials is presented. The abilities of the 2D sup 1 H- sup 1 H spin-exchange technique to characterize the structure of organic solids as well as the limitations resulting from segmental mobility and from undesired coherence transfer are discussed. Basic principles of sup 1 H NMR line-narrowing and procedures for analysis of the spin-exchange process are introduced. We focused to the qualitative and quantitative analysis of complex spin-exchange process leading to the determination of domain sizes and morphology in heterogeneous multicomponent systems as well as the characterization of clustering of surface hydroxyl groups in polysiloxane networks. Particular attention is devoted to the determination of the sup 1 H- sup 1 H interatomic distances in the presence of local molecular motion. Finally we discuss limitations of the sup 1 sup 3 C- sup 1 sup 3 C correlation mediated by sup 1 H- s...

  17. Decreased insulin clearance in individuals with elevated 1-h post-load plasma glucose levels.

    Directory of Open Access Journals (Sweden)

    Maria Adelaide Marini

    Full Text Available Reduced insulin clearance has been shown to predict the development of type 2 diabetes. Recently, it has been suggested that plasma glucose concentrations ≥ 8.6 mmol/l (155 mg/dl at 1 h during an oral glucose tolerance test (OGTT can identify individuals at high risk for type 2 diabetes among those who have normal glucose tolerance (NGT 1 h-high. The aim of this study was to examine whether NGT 1 h-high have a decrease in insulin clearance, as compared with NGT individuals with 1-h post-load glucose <8.6 mmol/l (l (155 mg/dl, NGT 1 h-low. To this end, 438 non-diabetic White individuals were subjected to OGTT and euglycemic-hyperinsulinemic clamp to evaluate insulin clearance and insulin sensitivity. As compared with NGT 1 h-low individuals, NGT 1 h-high had significantly higher 1-h and 2-h post-load plasma glucose and 2-h insulin levels as well as higher fasting glucose and insulin levels. NGT 1 h-high exhibited also a significant decrease in both insulin sensitivity (P<0.0001 and insulin clearance (P = 0.006 after adjusting for age, gender, adiposity measures, and insulin sensitivity. The differences in insulin clearance remained significant after adjustment for fasting glucose (P = 0.02 in addition to gender, age, and BMI. In univariate analyses adjusted for gender and age, insulin clearance was inversely correlated with body weight, body mass index, waist, fat mass, 1-h and 2-h post-load glucose levels, fasting, 1-h and 2-h post-load insulin levels, and insulin-stimulated glucose disposal. In conclusion, our data show that NGT 1 h-high have a reduction in insulin clearance as compared with NGT 1 h-low individuals; this suggests that impaired insulin clearance may contribute to sustained fasting and post-meal hyperinsulinemia.

  18. Lagrangian averaging with geodesic mean.

    Science.gov (United States)

    Oliver, Marcel

    2017-11-01

    This paper revisits the derivation of the Lagrangian averaged Euler (LAE), or Euler- α equations in the light of an intrinsic definition of the averaged flow map as the geodesic mean on the volume-preserving diffeomorphism group. Under the additional assumption that first-order fluctuations are statistically isotropic and transported by the mean flow as a vector field, averaging of the kinetic energy Lagrangian of an ideal fluid yields the LAE Lagrangian. The derivation presented here assumes a Euclidean spatial domain without boundaries.

  19. Averaging in spherically symmetric cosmology

    International Nuclear Information System (INIS)

    Coley, A. A.; Pelavas, N.

    2007-01-01

    The averaging problem in cosmology is of fundamental importance. When applied to study cosmological evolution, the theory of macroscopic gravity (MG) can be regarded as a long-distance modification of general relativity. In the MG approach to the averaging problem in cosmology, the Einstein field equations on cosmological scales are modified by appropriate gravitational correlation terms. We study the averaging problem within the class of spherically symmetric cosmological models. That is, we shall take the microscopic equations and effect the averaging procedure to determine the precise form of the correlation tensor in this case. In particular, by working in volume-preserving coordinates, we calculate the form of the correlation tensor under some reasonable assumptions on the form for the inhomogeneous gravitational field and matter distribution. We find that the correlation tensor in a Friedmann-Lemaitre-Robertson-Walker (FLRW) background must be of the form of a spatial curvature. Inhomogeneities and spatial averaging, through this spatial curvature correction term, can have a very significant dynamical effect on the dynamics of the Universe and cosmological observations; in particular, we discuss whether spatial averaging might lead to a more conservative explanation of the observed acceleration of the Universe (without the introduction of exotic dark matter fields). We also find that the correlation tensor for a non-FLRW background can be interpreted as the sum of a spatial curvature and an anisotropic fluid. This may lead to interesting effects of averaging on astrophysical scales. We also discuss the results of averaging an inhomogeneous Lemaitre-Tolman-Bondi solution as well as calculations of linear perturbations (that is, the backreaction) in an FLRW background, which support the main conclusions of the analysis

  20. Synthesis and anticonvulsant activity of Schiff’s bases of 3-{[2-({(E-[(substituted phenyl] methylidene} amino ethyl] amino} quinoxalin-2(1H-one

    Directory of Open Access Journals (Sweden)

    Ratnadeep V. Ghadage

    2011-06-01

    Full Text Available In an effort to develop potent anticonvulsant agents, we have synthesized some novel schiff’s bases of 3-{[2-({(E-[substituted phenyl] methylidene} amino ethyl] amino} quinoxalin-2(1H-one and evaluated for in vivo anticonvulsant activity. All the compounds were characterized by IR, 1H NMR data. This activity was carried out on pentylenetetrazole-induced seizure model. Compounds (IIIb and (IIIc Showed maximum time for straub tail and clonic convulsions. That means they possess good activity compared with standard. Animals treated with compounds (IIIb and (IIIe were recovered from this activity.

  1. Averaging models: parameters estimation with the R-Average procedure

    Directory of Open Access Journals (Sweden)

    S. Noventa

    2010-01-01

    Full Text Available The Functional Measurement approach, proposed within the theoretical framework of Information Integration Theory (Anderson, 1981, 1982, can be a useful multi-attribute analysis tool. Compared to the majority of statistical models, the averaging model can account for interaction effects without adding complexity. The R-Average method (Vidotto & Vicentini, 2007 can be used to estimate the parameters of these models. By the use of multiple information criteria in the model selection procedure, R-Average allows for the identification of the best subset of parameters that account for the data. After a review of the general method, we present an implementation of the procedure in the framework of R-project, followed by some experiments using a Monte Carlo method.

  2. 1H NMR method for simultaneous identification and determination of caffeine and theophylline in human serum and pharmaceutical preparations

    International Nuclear Information System (INIS)

    Talebpour, Z.; Bijanzadeh, H.R.; Haghgoo, S.; Shamsipur, M.

    2004-01-01

    A 1 H NMR method for simultaneous identification and determination of caffeine and theophylline in pharmaceutical preparations and human serum has been developed. 1 H NMR spectrum of caffeine exhibits three sharp singlets at 2.75, 2.93 and 3.4 ppm, while that of theophyline shows two singlet peaks at 2.77 and 2.97 ppm. For the purpose of quantitative analyses of the mixtures of these two alkaloids 1 H NMR spectra of caffeine and theophylline was compared to that of maleic acid as an internal standard at the constant temperature. The suitable peaks were selected and standard deviation and reproducibility of the results were studied applying the full factorial design method. The obtained detection limits are 1.6 μgL - 1 and 1.43 μg L 1 for caffeine and theophylline, respectively. The average recoveries of the studied applying compounds in various samples, pharmaceutical preparations and human serum ranged from 90.2 to 107.5% (author)

  3. Determination of Monomers Reactivity Ratios in Ethyl Acrylate-Methacrylic Acid Copolymerization by Off-Line 1H NMR

    Directory of Open Access Journals (Sweden)

    Samaneh Ashenagar

    2017-03-01

    Full Text Available The physical, chemical and mechanical properties of polymer systems depend on the micro-structural characteristics of their macromolecular chains. Along with the most characteristic kinetic parameters in copolymerization reactions are the reactivity ratios, which give a clear idea of the average composition and the monomer sequence distribution in copolymer systems. This research studies the solution radical copolymerization of methacrylic acid (MAA-ethyl acrylate (EA system at low conversion with 2,2'-azobisisobutyronitrile (AIBN as thermal initiator at 60°C in deuterated dimethyl sulfoxide (DMSO-d6 as a reaction solvent. In this case, the monomer reactivity ratios were determined using linear off-line 1H nuclear magnetic resonance spectroscopy (1H NMR methods such as Mayo-Louis, Finemann-Ross, Inverted Finemann-Ross , Ezrielev-Brokhina-Roskin, Joshi-Joshi, Kelen-Tudos, extended Kelen- Tudos, Mao-Huglin at low and high conversions. The next estimation process in off-line 1H NMR methods were performed by applying techniques based on ordinary least square (OLS and generalized least square (GLS. The results showed that the GLS approach compared to the OLS increased regression coefficients (R2 and the order of magnitude of parameter variances obtained from GLS was many times lower than that obtained from OLS. In addition, the monomer reactivity ratios obtained by the Mao-Huglin method and the GLS approach showed the best linear estimation.

  4. 4(1H)-Pyridone and 4(1H)-Quinolone Derivatives as Antimalarials with Erythrocytic, Exoerythrocytic, and Transmission Blocking Activities

    Science.gov (United States)

    Monastyrskyi, Andrii; Kyle, Dennis E.; Manetsch, Roman

    2015-01-01

    Infectious diseases are the second leading cause of deaths in the world with malaria being responsible for approximately the same amount of deaths as cancer in 2012. Despite the success in malaria prevention and control measures decreasing the disease mortality rate by 45% since 2000, the development of single-dose therapeutics with radical cure potential is required to completely eradicate this deadly condition. Targeting multiple stages of the malaria parasite is becoming a primary requirement for new candidates in antimalarial drug discovery and development. Recently, 4(1H)-pyridone, 4(1H)-quinolone, 1,2,3,4-tetrahydroacridone, and phenoxyethoxy-4(1H)-quinolone chemotypes have been shown to be antimalarials with blood stage activity, liver stage activity, and transmission blocking activity. Advancements in structure-activity relationship and structure-property relationship studies, biological evaluation in vitro and in vivo, as well as pharmacokinetics of the 4(1H)-pyridone and 4(1H)-quinolone chemotypes will be discussed. PMID:25116582

  5. Evaluations of average level spacings

    International Nuclear Information System (INIS)

    Liou, H.I.

    1980-01-01

    The average level spacing for highly excited nuclei is a key parameter in cross section formulas based on statistical nuclear models, and also plays an important role in determining many physics quantities. Various methods to evaluate average level spacings are reviewed. Because of the finite experimental resolution, to detect a complete sequence of levels without mixing other parities is extremely difficult, if not totally impossible. Most methods derive the average level spacings by applying a fit, with different degrees of generality, to the truncated Porter-Thomas distribution for reduced neutron widths. A method that tests both distributions of level widths and positions is discussed extensivey with an example of 168 Er data. 19 figures, 2 tables

  6. A combined experimental and theoretical study on vibrational and electronic properties of (5-methoxy-1H-indol-1-yl(5-methoxy-1H-indol-2-ylmethanone

    Directory of Open Access Journals (Sweden)

    Al-Wabli Reem I.

    2017-11-01

    Full Text Available (5-Methoxy-1H-indol-1-yl(5-methoxy-1H-indol-2-ylmethanone (MIMIM is a bis-indolic derivative that can be used as a precursor to a variety of melatonin receptor ligands. In this work, the energetic and spectroscopic profiles of MIMIM were studied by a combined DFT and experimental approach. The IR, Raman, UV-Vis, 1H NMR and 13C NMR spectra were calculated by PBEPBE and B3LYP methods, and compared with experimental ones. Results showed good agreement between theoretical and experimental values. Mulliken population and natural bond orbital analysis were also performed by time-dependent DFT approach to evaluate the electronic properties of the title molecule.

  7. Ergodic averages via dominating processes

    DEFF Research Database (Denmark)

    Møller, Jesper; Mengersen, Kerrie

    2006-01-01

    We show how the mean of a monotone function (defined on a state space equipped with a partial ordering) can be estimated, using ergodic averages calculated from upper and lower dominating processes of a stationary irreducible Markov chain. In particular, we do not need to simulate the stationary...... Markov chain and we eliminate the problem of whether an appropriate burn-in is determined or not. Moreover, when a central limit theorem applies, we show how confidence intervals for the mean can be estimated by bounding the asymptotic variance of the ergodic average based on the equilibrium chain....

  8. Highly precise (liquid + liquid) equilibrium and heat capacity measurements near the critical point for [Bmim][BF4] + 1H, 1H, 2H, 2H perfluoroctanol

    International Nuclear Information System (INIS)

    Pérez-Sánchez, G.; Troncoso, J.; Losada-Pérez, P.; Méndez-Castro, P.; Romaní, L.

    2013-01-01

    Highlights: • Highly precise liquid–liquid curves for [Bmim][BF 4 ] + perfluoroctanol are reported. • Critical behavior of heat capacity for the same system was also characterized. • In contrast to previous results, no coulombic/solvophobic crossover for coexistence curve diameter was found. • The system criticality shows characteristics both solvophobic and coulombic. -- Abstract: Liquid + liquid equilibrium of the system [Bmim][BF 4 ] + 1H, 1H, 2H, 2H perfluoroctanol using a highly precise methodology based on refractive index measurements was experimentally determined. In addition, isobaric heat capacity near the critical point was obtained. The performance of the new refractive index set-up was successfully checked against the coexistence curve of the system dimethyl carbonate + decane, since highly accurate data are available in the literature. The choice of [Bmim][BF 4 ] + 1H, 1H, 2H, 2H perfluoroctanol was motivated by a previous experimental work, whose results suggest that this system could present characteristics of both solvophobic and coulombic behavior, which are the two categories to which an ionic system can belong. Although this was previously observed for other ionic systems, this mixture presented a very striking feature: the diameter of the coexistence curve seemed to change its criticality in the studied temperature range, from solvophobic far away to coulombic close to the critical point. The results of this work reveal that, in fact, [Bmim][BF 4 ] + 1H, 1H, 2H, 2H perfluoroctanol presents characteristics of both solvophobic and coulombic criticality, but no evidence of the observed crossover over the experimental temperature range has been found

  9. Vicinal 1H-1H NMR coupling constants from density functional theory as reliable tools for stereochemical analysis of highly flexible multichiral center molecules.

    Science.gov (United States)

    López-Vallejo, Fabian; Fragoso-Serrano, Mabel; Suárez-Ortiz, Gloria Alejandra; Hernández-Rojas, Adriana C; Cerda-García-Rojas, Carlos M; Pereda-Miranda, Rogelio

    2011-08-05

    A protocol for stereochemical analysis, based on the systematic comparison between theoretical and experimental vicinal (1)H-(1)H NMR coupling constants, was developed and applied to a series of flexible compounds (1-8) derived from the 6-heptenyl-5,6-dihydro-2H-pyran-2-one framework. The method included a broad conformational search, followed by geometry optimization at the DFT B3LYP/DGDZVP level, calculation of the vibrational frequencies, thermochemical parameters, magnetic shielding tensors, and the total NMR spin-spin coupling constants. Three scaling factors, depending on the carbon atom hybridizations, were found for the (1)H-C-C-(1)H vicinal coupling constants: f((sp3)-(sp3)) = 0.910, f((sp3)-(sp2)) = 0.929, and f((sp2)-(sp2))= 0.977. A remarkable correlation between the theoretical (J(pre)) and experimental (1)H-(1)H NMR (J(exp)) coupling constants for spicigerolide (1), a cytotoxic natural product, and some of its synthetic stereoisomers (2-4) demonstrated the predictive value of this approach for the stereochemical assignment of highly flexible compounds containing multiple chiral centers. The stereochemistry of two natural 6-heptenyl-5,6-dihydro-2H-pyran-2-ones (14 and 15) containing diverse functional groups in the heptenyl side chain was also analyzed by application of this combined theoretical and experimental approach, confirming its reliability. Additionally, a geometrical analysis for the conformations of 1-8 revealed that weak hydrogen bonds substantially guide the conformational behavior of the tetraacyloxy-6-heptenyl-2H-pyran-2-ones.

  10. Credal Networks under Maximum Entropy

    OpenAIRE

    Lukasiewicz, Thomas

    2013-01-01

    We apply the principle of maximum entropy to select a unique joint probability distribution from the set of all joint probability distributions specified by a credal network. In detail, we start by showing that the unique joint distribution of a Bayesian tree coincides with the maximum entropy model of its conditional distributions. This result, however, does not hold anymore for general Bayesian networks. We thus present a new kind of maximum entropy models, which are computed sequentially. ...

  11. A classical approach in simple nuclear fusion reaction 1H2+1H3 using two-dimension granular molecular dynamics model

    International Nuclear Information System (INIS)

    Viridi, S.; Kurniadi, R.; Waris, A.; Perkasa, Y. S.

    2012-01-01

    Molecular dynamics in 2-D accompanied by granular model provides an opportunity to investigate binding between nuclei particles and its properties that arises during collision in a fusion reaction. A fully classical approach is used to observe the influence of initial angle of nucleus orientation to the product yielded by the reaction. As an example, a simplest fusion reaction between 1 H 2 and 1 H 3 is observed. Several products of the fusion reaction have been obtained, even the unreported ones, including temporary 2 He 4 nucleus.

  12. High average power supercontinuum sources

    Indian Academy of Sciences (India)

    The physical mechanisms and basic experimental techniques for the creation of high average spectral power supercontinuum sources is briefly reviewed. We focus on the use of high-power ytterbium-doped fibre lasers as pump sources, and the use of highly nonlinear photonic crystal fibres as the nonlinear medium.

  13. (2E-3-(3-Methoxy-1-phenyl-1H-pyrazol-4-yl-2-propenal

    Directory of Open Access Journals (Sweden)

    Algirdas Šačkus

    2009-12-01

    Full Text Available The palladium-catalyzed reaction of 4-bromo-3-methoxy-1-phenyl-1H-pyrazole with acrolein diethyl acetal gives the title compound in good yield. Detailed spectroscopic data (1H NMR, 13C NMR, 15N NMR, IR, MS are presented.

  14. Metabolite ratios in 1H MR spectroscopic imaging of the prostate

    NARCIS (Netherlands)

    Kobus, T.; Wright, A.J.; Weiland, E.; Heerschap, A.; Scheenen, T.W.J.

    2015-01-01

    In (1)H MR spectroscopic imaging ((1)H-MRSI) of the prostate the spatial distribution of the signal levels of the metabolites choline, creatine, polyamines, and citrate are assessed. The ratio of choline (plus spermine as the main polyamine) plus creatine over citrate [(Cho+(Spm+)Cr)/Cit] is derived

  15. 1H MR spectroscopy in histopathological subgroups of mesial temporal lobe epilepsy

    International Nuclear Information System (INIS)

    Hajek, Milan; Dezortova, Monika; Krsek, Pavel; Komarek, Vladimir; Marusic, Petr; Tomasek, Martin; Krijtova, Hana; Zamecnik, Josef; Kyncl, Martin

    2009-01-01

    The aim of the study was to analyze the lateralizing value of proton magnetic resonance spectroscopy ( 1 H MRS) in histopathologically different subgroups of mesial temporal lobe epilepsies (MTLE) and to correlate results with clinical, MRI and seizure outcome data. A group of 35 patients who underwent resective epilepsy surgery was retrospectively studied. Hippocampal 1 H MR spectra were evaluated. Metabolite concentrations were obtained using LCModel and NAA/Cr, NAA/Cho, NAA/(Cr+Cho), Cho/Cr ratios and coefficients of asymmetry were calculated. MRI correctly lateralized 89% of subjects and 1 H MRS 83%. MRI together with 1 H MRS correctly lateralized 100% of patients. Nineteen subjects had ''classical'' hippocampal sclerosis (HS), whereas the remaining 16 patients had ''mild'' HS. Nineteen patients had histopathologically proven malformation of cortical development (MCD) in the temporal pole; 16 subjects had only HS. No difference in 1 H MRS findings was found between patients in different histopathological subgroups of MTLE. Our results support the hypothesis that 1 H MRS abnormalities do not directly reflect histopathological changes in MTLE patients. Subjects with non-lateralized 1 H MRS abnormalities did not have a worse postoperative seizure outcome. We found no significant impact of contralateral 1 H MRS abnormality on post-surgical seizure outcome. (orig.)

  16. {sup 1}H MR spectroscopy in histopathological subgroups of mesial temporal lobe epilepsy

    Energy Technology Data Exchange (ETDEWEB)

    Hajek, Milan; Dezortova, Monika [Institute for Clinical and Experimental Medicine, MR Unit, Department of Diagnostic and Interventional Radiology, Prague (Czech Republic); Krsek, Pavel; Komarek, Vladimir [Charles University, Department of Pediatric Neurology, Prague 5 (Czech Republic); Marusic, Petr; Tomasek, Martin; Krijtova, Hana [Charles University, Department of Neurology, Prague (Czech Republic); Zamecnik, Josef [Charles University, Department of Pathology and Molecular Medicine, Prague (Czech Republic); Kyncl, Martin [Charles University, Department of Radiology, Prague (Czech Republic)

    2009-02-15

    The aim of the study was to analyze the lateralizing value of proton magnetic resonance spectroscopy ({sup 1}H MRS) in histopathologically different subgroups of mesial temporal lobe epilepsies (MTLE) and to correlate results with clinical, MRI and seizure outcome data. A group of 35 patients who underwent resective epilepsy surgery was retrospectively studied. Hippocampal {sup 1}H MR spectra were evaluated. Metabolite concentrations were obtained using LCModel and NAA/Cr, NAA/Cho, NAA/(Cr+Cho), Cho/Cr ratios and coefficients of asymmetry were calculated. MRI correctly lateralized 89% of subjects and {sup 1}H MRS 83%. MRI together with {sup 1}H MRS correctly lateralized 100% of patients. Nineteen subjects had 'classical' hippocampal sclerosis (HS), whereas the remaining 16 patients had 'mild' HS. Nineteen patients had histopathologically proven malformation of cortical development (MCD) in the temporal pole; 16 subjects had only HS. No difference in {sup 1}H MRS findings was found between patients in different histopathological subgroups of MTLE. Our results support the hypothesis that {sup 1}H MRS abnormalities do not directly reflect histopathological changes in MTLE patients. Subjects with non-lateralized {sup 1}H MRS abnormalities did not have a worse postoperative seizure outcome. We found no significant impact of contralateral {sup 1}H MRS abnormality on post-surgical seizure outcome. (orig.)

  17. Reliability of ^1^H NMR analysis for assessment of lipid oxidation at frying temperatures

    Science.gov (United States)

    The reliability of a method using ^1^H NMR analysis for assessment of oil oxidation at a frying temperature was examined. During heating and frying at 180 °C, changes of soybean oil signals in the ^1^H NMR spectrum including olefinic (5.16-5.30 ppm), bisallylic (2.70-2.88 ppm), and allylic (1.94-2.1...

  18. 1H CSA parameters by ultrafast MAS NMR: Measurement and applications to structure refinement.

    Science.gov (United States)

    Miah, Habeeba K; Cresswell, Rosalie; Iuga, Dinu; Titman, Jeremy J

    2017-10-01

    A 1 H anisotropic-isotropic chemical shift correlation experiment which employs symmetry-based recoupling sequences to reintroduce the chemical shift anisotropy in ν 1 and ultrafast MAS to resolve 1 H sites in ν 2 is described. This experiment is used to measure 1 H shift parameters for L-ascorbic acid, a compound with a relatively complex hydrogen-bonding network in the solid. The 1 H CSAs of hydrogen-bonded sites with resolved isotropic shifts can be extracted directly from the recoupled lineshapes. In combination with DFT calculations, hydrogen positions in crystal structures obtained from X-ray and neutron diffraction are refined by comparison with simulations of the full two-dimensional NMR spectrum. The improved resolution afforded by the second dimension allows even unresolved hydrogen-bonded sites 1 H to be assigned and their shift parameters to be obtained. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Interleaved localized 1H/31P nuclear magnetic resonance spectroscopy of skeletal muscle

    International Nuclear Information System (INIS)

    Meyerspeer, M.

    2005-09-01

    Nuclear magnetic resonance (NMR) has been used as a spectroscopic method in physics and chemistry before it was developed to become a diagnostic imaging tool in medicine. When NMR spectroscopy is applied to human tissue, metabolism can be studied in normal physiological and pathological states in vivo. Metabolite concentrations and rates can be monitored dynamically and with localization of a defined region of interest. The 'window' which is opened for observation, i.e. which quantities are measured, depends on the nucleus used for RF excitation. Mechanisms of adenosine tri-phosphate (ATP) resynthesis, as a direct source of energy for muscle contraction, are phosphocreatine (PCr) splitting, glycolysis, beta-oxidation and, finally, oxidative phosphorylation. Whilst the dependency of these processes' fractional contribution to muscular energy supply on exercise type and duration is well known, quantitative models of the regulating mechanisms involved are still subject of current research. A large fraction of the established knowledge about metabolism is based on biochemical analysis of tissue acquired invasively (e.g. microdialysis and open-flow microperfusion) or representing averaged metabolic concentrations for the whole body (via serum metabolites or gas exchange analysis). Localized NMR spectroscopy, however, is capable of non-invasively acquiring time-resolved data from a defined volume of interest, in vivo. In contrast to the vast majority of MRS studies investigating metabolism, where spectra of a single nucleus (commonly 1 H, 31 P or 13 C) were acquired or several MR spectra with different nuclei were measured in separate experiments, this work opens an additional 'window' on muscle metabolism by interleaved localized acquisition of 1 H and 31 P NMR spectra from human calf muscle in vivo, during rest, exercise and recovery, in a single experiment. Using this technique, the time courses of the concentrations of phosphocreatine, inorganic phosphate (Pi), ATP

  20. Systematic Evaluation of Non-Uniform Sampling Parameters in the Targeted Analysis of Urine Metabolites by 1H,1H 2D NMR Spectroscopy.

    Science.gov (United States)

    Schlippenbach, Trixi von; Oefner, Peter J; Gronwald, Wolfram

    2018-03-09

    Non-uniform sampling (NUS) allows the accelerated acquisition of multidimensional NMR spectra. The aim of this contribution was the systematic evaluation of the impact of various quantitative NUS parameters on the accuracy and precision of 2D NMR measurements of urinary metabolites. Urine aliquots spiked with varying concentrations (15.6-500.0 µM) of tryptophan, tyrosine, glutamine, glutamic acid, lactic acid, and threonine, which can only be resolved fully by 2D NMR, were used to assess the influence of the sampling scheme, reconstruction algorithm, amount of omitted data points, and seed value on the quantitative performance of NUS in 1 H, 1 H-TOCSY and 1 H, 1 H-COSY45 NMR spectroscopy. Sinusoidal Poisson-gap sampling and a compressed sensing approach employing the iterative re-weighted least squares method for spectral reconstruction allowed a 50% reduction in measurement time while maintaining sufficient quantitative accuracy and precision for both types of homonuclear 2D NMR spectroscopy. Together with other advances in instrument design, such as state-of-the-art cryogenic probes, use of 2D NMR spectroscopy in large biomedical cohort studies seems feasible.

  1. When good = better than average

    Directory of Open Access Journals (Sweden)

    Don A. Moore

    2007-10-01

    Full Text Available People report themselves to be above average on simple tasks and below average on difficult tasks. This paper proposes an explanation for this effect that is simpler than prior explanations. The new explanation is that people conflate relative with absolute evaluation, especially on subjective measures. The paper then presents a series of four studies that test this conflation explanation. These tests distinguish conflation from other explanations, such as differential weighting and selecting the wrong referent. The results suggest that conflation occurs at the response stage during which people attempt to disambiguate subjective response scales in order to choose an answer. This is because conflation has little effect on objective measures, which would be equally affected if the conflation occurred at encoding.

  2. Autoregressive Moving Average Graph Filtering

    OpenAIRE

    Isufi, Elvin; Loukas, Andreas; Simonetto, Andrea; Leus, Geert

    2016-01-01

    One of the cornerstones of the field of signal processing on graphs are graph filters, direct analogues of classical filters, but intended for signals defined on graphs. This work brings forth new insights on the distributed graph filtering problem. We design a family of autoregressive moving average (ARMA) recursions, which (i) are able to approximate any desired graph frequency response, and (ii) give exact solutions for tasks such as graph signal denoising and interpolation. The design phi...

  3. Averaging Robertson-Walker cosmologies

    International Nuclear Information System (INIS)

    Brown, Iain A.; Robbers, Georg; Behrend, Juliane

    2009-01-01

    The cosmological backreaction arises when one directly averages the Einstein equations to recover an effective Robertson-Walker cosmology, rather than assuming a background a priori. While usually discussed in the context of dark energy, strictly speaking any cosmological model should be recovered from such a procedure. We apply the scalar spatial averaging formalism for the first time to linear Robertson-Walker universes containing matter, radiation and dark energy. The formalism employed is general and incorporates systems of multiple fluids with ease, allowing us to consider quantitatively the universe from deep radiation domination up to the present day in a natural, unified manner. Employing modified Boltzmann codes we evaluate numerically the discrepancies between the assumed and the averaged behaviour arising from the quadratic terms, finding the largest deviations for an Einstein-de Sitter universe, increasing rapidly with Hubble rate to a 0.01% effect for h = 0.701. For the ΛCDM concordance model, the backreaction is of the order of Ω eff 0 ≈ 4 × 10 −6 , with those for dark energy models being within a factor of two or three. The impacts at recombination are of the order of 10 −8 and those in deep radiation domination asymptote to a constant value. While the effective equations of state of the backreactions in Einstein-de Sitter, concordance and quintessence models are generally dust-like, a backreaction with an equation of state w eff < −1/3 can be found for strongly phantom models

  4. Improved background suppression in 1H MAS NMR using composite pulses

    Science.gov (United States)

    Odedra, Smita; Wimperis, Stephen

    2012-08-01

    A well known feature of 1H MAS NMR spectroscopy, particularly of solids where the concentration of 1H nuclei is low, is the presence in the spectrum of a significant broad "background" signal arising from 1H nuclei that are outside the MAS rotor and radiofrequency coil, probably located on the surfaces of the static components of the probehead. A popular method of suppressing this unwanted signal is the "depth pulse" method, consisting of a 90° pulse followed by one or two 180° pulses that are phase cycled according to the "Exorcycle" scheme, which removes signal associated with imperfect 180° pulses. Consequently, only spins in the centre of the radiofrequency coil contribute to the 1H MAS spectrum, while those experiencing a low B1 field outside the coil are suppressed. Although very effective at removing background signal from the spectrum, one drawback with this approach is that significant loss of the desired signal from the sample also occurs. Here we investigate the 1H background suppression problem and, in particular, the use of novel antisymmetric passband composite pulses to replace the simple pulses in a depth pulse experiment. We show that it is possible to improve the intensity of the 1H signals of interest while still maintaining effective background suppression. We expect that these results will be relevant to 1H MAS NMR studies of, for example, nominally perdeuterated biological samples or nominally anhydrous inorganic materials.

  5. 1H-MRSI of prostate cancer: The relationship between metabolite ratio and tumor proliferation

    International Nuclear Information System (INIS)

    Wang Xizhen; Wang Bin; Gao Zhiqin; Liu Jingang; Liu Zuoqin; Niu Qingliang; Sun Zhenkui; Yuan Yuxiao

    2010-01-01

    Purpose: To investigate whether 1H-MRSI can be used to predict the proliferative activity of prostate cancer. Materials and methods: Thirty-eight patients with prostate cancer (PCa) and thirty-three patients with benign prostate hyperplasia (BPH) were included in this study. Patients were examined in supine position using a 1.5 T superconducting magnetic scanner equipped with a pelvic phased-array multi-coil and CSI-3D-PROSTATE sequence. Commercial software was used to acquire and process MR spectroscopic imaging data. Mean (Cho + Cr)/Cit ratios of PCa, BPH, and peripheral zone (PZ) were calculated. Cellularity of PCa was recorded based on hematoxylin and eosin staining. PCNA was detected using immunohistochemical techniques. Results: The mean (Cho + Cr)/Cit ratio of the peripheral zone (0.38 ± 0.09) was lower than that of BPH (0.51 ± 0.19) (P < 0.05). The average value of (Cho + Cr)/Cit ratio of prostate cancer was 3.98 ± 0.12. The (Cho + Cr)/Cit ratio of prostate cancer was higher than that of the peripheral zone and BPH (P < 0.05). The cellularity and PCNA LI of prostate cancer were 12.90 ± 4.07% and 72.1 ± 19.01%, respectively. The (Cho + Cr)/Cit ratio of prostate cancer positively correlated with tumor cellularity (r = 0.582, P = 0.027) and PCNA LI (r = 0.495, P = 0.022). Conclusion: The (Cho + Cr)/Cit ratio of PCa can reveal the differences in proliferative activity between PCa and BPH. MRSIs are therefore able to predict the proliferative rate of variously differentiated prostate cancers.

  6. Proton magnetic resonance chemical shift imaging (1H CSI)-directed stereotactic biopsy

    International Nuclear Information System (INIS)

    Son, B.-C.; Kim, B.-C.; Kang, J.-K.; Choi, B.-G.; Kim, E.-N.; Baik, H.-M.; Choe, B.-Y.; Naruse, S.

    2001-01-01

    Introduction. To add metabolic information during stereotactic biopsy target selection, the authors adopted proton chemical shift imaging ( 1 H CSI)-directed stereotactic biopsy. Currently, proton single voxel spectroscopy (SVS) technique has been reported in stereotactic biopsy. We performed 1 H CSI in combination with a stereotactic headframe and selected targets according to local metabolic information, and evaluated the pathological results. Patients and Method. The 1 H CSI-directed stereotactic biopsy was performed in four patients. 1 H CSI and conventional Gd-enhancement stereotactic MRI were performed simultaneously after the fitting of a stereotactic frame. After reconstructing the metabolic maps of N-acetylaspartate (NAA)/phosphocreatine (Cr), phosphocholine (Cho)/Cr, and Lactate/Cr ratios, focal areas of increased Cho/Cr ratio and Lac/Cr ratios were selected as target sites in the stereotactic MR images. Result. 1 H CSI is possible with the stereotactic headframe in place. No difficulty was experienced performing 1 H CSI or making a diagnosis. Pathological samples taken from areas of increased Cho/Cr ratios and decreased NAA/Cr ratios provided information upon increased cellularity, mitoses and cellular atypism, and facilitated diagnosis. Pathological samples taken from areas of increased Lac/ Cr ratio snowed predominant feature of necrosis. Conclusion. 1 H CSI was feasible with the stereotactic headframe in place. The final pathological results obtained were concordant with the local metabolic information from 1 H CSI. We believe that 1 H CSI-directed stereotactic biopsy has the potential to significantly improve the accuracy of stereotactic biopsy targeting. (author)

  7. Thermodynamic properties of alkyl 1H-indole carboxylate derivatives: A combined experimental and computational study

    International Nuclear Information System (INIS)

    Carvalho, Tânia M.T.; Amaral, Luísa M.P.F.; Morais, Victor M.F.; Ribeiro da Silva, Maria D.M.C.

    2016-01-01

    Highlights: • Combustion of methyl 1H-indole-3-carboxylate and ethyl 1H-indole-2-carboxylate by static bomb calorimetry. • The Knudsen mass-loss effusion technique was used to measure the vapour pressures of compounds at different temperatures. • Enthalpies of sublimation of methyl 1H-indole-3-carboxylate and ethyl 1H-indole-2-carboxylate. • Gas-phase enthalpies of formation of methyl 1H-indole-3-carboxylate and ethyl 1H-indole-2-carboxylate have been derived. • Gas-phase enthalpies of formation estimated from G3(MP2) calculations. - Abstract: The standard (p"o = 0.1 MPa) molar enthalpies of formation, in the crystalline phase, of methyl 1H-indole-3-carboxylate and ethyl 1H-indole-2-carboxylate, at T = 298.15 K, were derived from measurements of the standard massic energies of combustion using a static bomb combustion calorimeter. The Knudsen effusion technique was used to measure the vapour pressures as a function of the temperature, which allowed determining the standard molar enthalpies of sublimation of these compounds. The standard (p"o = 0.1 MPa) molar enthalpies of formation, in the gaseous phase, at T = 298.15 K, were calculated by combining, for each compound, the standard molar enthalpy of formation, in the crystalline phase, and the standard molar enthalpy of sublimation, yielding −(207.6 ± 3.6) kJ·mol"−"1 and −(234.4 ± 2.4) kJ·mol"−"1, for methyl 1H-indole-3-carboxylate and ethyl 1H-indole-2-carboxylate, respectively. Quantum chemical studies were also conducted, in order to complement the experimental study. The gas-phase enthalpies of formation were estimated from high level ab initio molecular orbital calculations, at the G3(MP2) level, for the compounds studied experimentally, extending the study to the methyl 1H-indole-2-carboxylate and ethyl 1H-indole-3-carboxylate. The results obtained were compared with the experimental data and were also analysed in terms of structural enthalpic group contributions.

  8. Intermolecular Interactions between Eosin Y and Caffeine Using 1H-NMR Spectroscopy

    Directory of Open Access Journals (Sweden)

    Macduff O. Okuom

    2013-01-01

    Full Text Available DETECHIP has been used in testing analytes including caffeine, cocaine, and tetrahydrocannabinol (THC from marijuana, as well as date rape and club drugs such as flunitrazepam, gamma-hydroxybutyric acid (GHB, and methamphetamine. This study investigates the intermolecular interaction between DETECHIP sensor eosin Y (DC1 and the analyte (caffeine that is responsible for the fluorescence and color changes observed in the actual array. Using 1H-NMR, 1H-COSY, and 1H-DOSY NMR methods, a proton exchange from C-8 of caffeine to eosin Y is proposed.

  9. Zipf's law, power laws and maximum entropy

    International Nuclear Information System (INIS)

    Visser, Matt

    2013-01-01

    Zipf's law, and power laws in general, have attracted and continue to attract considerable attention in a wide variety of disciplines—from astronomy to demographics to software structure to economics to linguistics to zoology, and even warfare. A recent model of random group formation (RGF) attempts a general explanation of such phenomena based on Jaynes' notion of maximum entropy applied to a particular choice of cost function. In the present paper I argue that the specific cost function used in the RGF model is in fact unnecessarily complicated, and that power laws can be obtained in a much simpler way by applying maximum entropy ideas directly to the Shannon entropy subject only to a single constraint: that the average of the logarithm of the observable quantity is specified. (paper)

  10. {sup 1}H-MR spectroscopy in anorexia nervosa. Reversible cerebral metabolic changes; {sup 1}H-MR-Spektroskopie bei Anorexia nervosa: Reversible zerebrale Metabolitenaenderungen

    Energy Technology Data Exchange (ETDEWEB)

    Moeckel, R.; Schlemmer, H.P.; Becker, G.; Koepke, J.; Georgi, M. [Heidelberg Univ. (Germany). Inst. fuer Klinische Radiologie; Gueckel, C.; Goepel, C.; Schmidt, M. [Zentralinstitut fuer Seelische Gesundheit, Mannheim (Germany). Klinik fuer Kinder- und Jugendpsychiatrie; Hentschel, F. [Zentralinstitut fuer Seelische Gesundheit, Mannheim (Germany). Neuroradiologie

    1999-04-01

    Purpose: By using localized {sup 1}H-MR spectroscopy in the brain of patients with anorexia nervosa we wanted to verify our preliminary results and to look for a reversibility of the metabolic changes under therapy. Methods: In 22 patients and 17 healthy volunteers (11 follow-up examinations) single voxel {sup 1}H-MR spectroscopy (TE=50 ms, TM=30 ms, TR=1500 ms, voxel (2 cm){sup 3}, acq.: 256) was used in two different localizations (thalamus and parieto-occipital region). The first examination of the patients was performed before therapy, the follow-up examination at the end of therapy. Results: In both regions of the brain we found a statistically significant elevation of the Cho/Cr-ratio in comparison to normal controls. The follow-up examinations revealed reversibility of the metabolic changes under successful therapy. Conclusion: {sup 1}H-MR spectroscopy reveals metabolic changes in the brain of patients with anorexia nervosa, which are reversible under successful therapy. These metabolic changes can be conclusively explained using a biochemical model. (orig.) [Deutsch] Ziel: Im Rahmen dieser weiterfuehrenden Studie sollten die bisherigen Ergebnisse der lokalisierten {sup 1}H-MR-Spektroskopie des Gehirns an Patienten mit Anorexia nervosa verifiziert werden. Weiter sollte ueberprueft werden, ob die von uns nachgewiesenen metabolischen Veraenderungen unter Therapie reversibel sind. Methode: Die {sup 1}H-MR-Spektren wurden bei 22 Patientinnen und 17 Probanden (11 Verlaufskontrollen) in Einzelvolumentechnik (TE=50 ms, TM=30 ms, TR=1500 ms, Voxel: (2 cm){sup 3}, Acq.: 256) in zwei unterschiedlichen Hirnregionen (Thalamus, parieto-okzipitale Region) durchgefuehrt. Die erste Untersuchung der Patienten erfolgte bei Aufnahme und die Verlaufskontrolle zum Abschluss der stationaeren Behandlung. Ergebnisse: Bei den Patienten wurde in beiden Hirnregionen ein statistisch signifikant erhoehter Wert fuer das Cho/Cr-Verhaeltnis im Vergleich zu dem Normalkollektiv nachgewiesen

  11. A high speed digital signal averager for pulsed NMR

    International Nuclear Information System (INIS)

    Srinivasan, R.; Ramakrishna, J.; Ra agopalan, S.R.

    1978-01-01

    A 256-channel digital signal averager suitable for pulsed nuclear magnetic resonance spectroscopy is described. It implements 'stable averaging' algorithm and hence provides a calibrated display of the average signal at all times during the averaging process on a CRT. It has a maximum sampling rate of 2.5 μ sec and a memory capacity of 256 x 12 bit words. Number of sweeps is selectable through a front panel control in binary steps from 2 3 to 2 12 . The enhanced signal can be displayed either on a CRT or by a 3.5-digit LED display. The maximum S/N improvement that can be achieved with this instrument is 36 dB. (auth.)

  12. Lateral dispersion coefficients as functions of averaging time

    International Nuclear Information System (INIS)

    Sheih, C.M.

    1980-01-01

    Plume dispersion coefficients are discussed in terms of single-particle and relative diffusion, and are investigated as functions of averaging time. To demonstrate the effects of averaging time on the relative importance of various dispersion processes, and observed lateral wind velocity spectrum is used to compute the lateral dispersion coefficients of total, single-particle and relative diffusion for various averaging times and plume travel times. The results indicate that for a 1 h averaging time the dispersion coefficient of a plume can be approximated by single-particle diffusion alone for travel times <250 s and by relative diffusion for longer travel times. Furthermore, it is shown that the power-law formula suggested by Turner for relating pollutant concentrations for other averaging times to the corresponding 15 min average is applicable to the present example only when the averaging time is less than 200 s and the tral time smaller than about 300 s. Since the turbulence spectrum used in the analysis is an observed one, it is hoped that the results could represent many conditions encountered in the atmosphere. However, as the results depend on the form of turbulence spectrum, the calculations are not for deriving a set of specific criteria but for demonstrating the need in discriminating various processes in studies of plume dispersion

  13. BASE-A space experiment with Rhodospirillum rubrum S1H

    Data.gov (United States)

    National Aeronautics and Space Administration — R. rubrum S1H inoculated on solid minimal media was sent to the ISS in September 2006 (BASE-A experiment). After 10 days flight R. rubrum cultures returned back to...

  14. Predicting Fuel Ignition Quality Using 1H NMR Spectroscopy and Multiple Linear Regression

    KAUST Repository

    Abdul Jameel, Abdul Gani; Naser, Nimal; Emwas, Abdul-Hamid M.; Dooley, Stephen; Sarathy, Mani

    2016-01-01

    An improved model for the prediction of ignition quality of hydrocarbon fuels has been developed using 1H nuclear magnetic resonance (NMR) spectroscopy and multiple linear regression (MLR) modeling. Cetane number (CN) and derived cetane number (DCN

  15. 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)

  16. On the {sup 1}H NMR spectra of 2-substituted benzoquinones

    Energy Technology Data Exchange (ETDEWEB)

    Tedeschi, E.; Rezende, D. B. [Universidade de Sao Paulo (USP), SP (Brazil). Inst. de Quimica; Arruda Campos, I.P. de, E-mail: ipdacamp@uol.com.br [Universidade Paulista, Sao Paulo, SP (Brazil). Inst. de Ciencias Exatas e Tecnologia. Programa de Pos-Graduacao em Engenharia de Producao

    2009-07-01

    The novel complete analysis of the {sup 1}H NMR spectra of six monosubstituted benzoquinones is reported herein, together with a brief but complete review of the scanty previously published data on benzoquinone and its monosubstituded derivatives. (author)

  17. 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)

  18. Diastereoisomers of 2-benzyl-2, 3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol: potential anti-inflammatory agents.

    Science.gov (United States)

    Sheridan, Helen; Walsh, John J; Cogan, Carina; Jordan, Michael; McCabe, Tom; Passante, Egle; Frankish, Neil H

    2009-10-15

    The synthesis and biological activity of the novel diastereoisomers of 2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol is reported. The 2,2-coupled indane dimers were synthesised by coupling of the silyl enol ether of 1-indanone with the dimethyl ketal of 2-indanone. The coupled product was directly alkylated to give the racemic ketone which was reduced to the diastereoisomeric alcohols. The alcohols were separated and their relative stereochemistry was established by X-ray crystallography. These molecules demonstrate significant anti-inflammatory activity in vivo and in vitro and may represent a new class of anti-inflammatory agent.

  19. GaAs micromachining in the 1 H2SO4:1 H2O2:8 H2O system. From anisotropy to simulation

    Science.gov (United States)

    Tellier, C. R.

    2011-02-01

    The bulk micromachining on (010), (110) and (111)A GaAs substrates in the 1 H2SO4:1 H2O2:8 H2O system is investigated. Focus is placed on anisotropy of 3D etching shapes with a special emphasis on convex and concave undercuts which are of prime importance in the wet micromachining of mechanical structures. Etched structures exhibit curved contours and more and less rounded sidewalls showing that the anisotropy is of type 2. This anisotropy can be conveniently described by a kinematic and tensorial model. Hence, a database composed of dissolution constants is further determined from experiments. A self-elaborated simulator which works with the proposed database is used to derive theoretical 3D shapes. Simulated shapes agree well with observed shapes of microstructures. The successful simulations open up two important applications for MEMS: CAD of mask patterns and meshing of simulated shapes for FEM simulation tools.

  20. Crystal structures and luminescence properties of two Cd(II) complexes based on 2-(1H-imidazol-1methyl)-6-methyl-1H-benzimidazole

    International Nuclear Information System (INIS)

    Zhang, Yuhong; Meng, Xiangru; Wen, Yu; Li, Peng; Ma, Lin; Zhang, Qiuju

    2015-01-01

    Two new complexes, {[Cd(immb)I 2 ].DMF} n (1) and {[Cd 3 (immb)(btc) 2 ]. H 2 O} n (2) (immb = 2-(1H-imidazol- 1-methyl)-6-methyl-1H-benzimidazole, btc = 1,2,3-benzenetricarboxylate, DMF = dimethyl formamide), have been synthesized and characterized. Single crystal X-ray diffraction shows that 1 exhibits a chain structure constructed by immb ligands bridging Cd(II) ions. In 2, Cd(II) ions are linked by immb ligands with bridging mode and btc3- anions with the μ 2 -η 2 :η 1 bonding pattern leading to a 2D structure. Luminescent properties have been investigated in the solid state at room temperature.

  1. Trajectory averaging for stochastic approximation MCMC algorithms

    KAUST Repository

    Liang, Faming

    2010-10-01

    The subject of stochastic approximation was founded by Robbins and Monro [Ann. Math. Statist. 22 (1951) 400-407]. After five decades of continual development, it has developed into an important area in systems control and optimization, and it has also served as a prototype for the development of adaptive algorithms for on-line estimation and control of stochastic systems. Recently, it has been used in statistics with Markov chain Monte Carlo for solving maximum likelihood estimation problems and for general simulation and optimizations. In this paper, we first show that the trajectory averaging estimator is asymptotically efficient for the stochastic approximation MCMC (SAMCMC) algorithm under mild conditions, and then apply this result to the stochastic approximation Monte Carlo algorithm [Liang, Liu and Carroll J. Amer. Statist. Assoc. 102 (2007) 305-320]. The application of the trajectory averaging estimator to other stochastic approximationMCMC algorithms, for example, a stochastic approximation MLE algorithm for missing data problems, is also considered in the paper. © Institute of Mathematical Statistics, 2010.

  2. Chaotic Universe, Friedmannian on the average 2

    Energy Technology Data Exchange (ETDEWEB)

    Marochnik, L S [AN SSSR, Moscow. Inst. Kosmicheskikh Issledovanij

    1980-11-01

    The cosmological solutions are found for the equations for correlators, describing a statistically chaotic Universe, Friedmannian on the average in which delta-correlated fluctuations with amplitudes h >> 1 are excited. For the equation of state of matter p = n epsilon, the kind of solutions depends on the position of maximum of the spectrum of the metric disturbances. The expansion of the Universe, in which long-wave potential and vortical motions and gravitational waves (modes diverging at t ..-->.. 0) had been excited, tends asymptotically to the Friedmannian one at t ..-->.. identity and depends critically on n: at n < 0.26, the solution for the scalefactor is situated higher than the Friedmannian one, and lower at n > 0.26. The influence of finite at t ..-->.. 0 long-wave fluctuation modes leads to an averaged quasiisotropic solution. The contribution of quantum fluctuations and of short-wave parts of the spectrum of classical fluctuations to the expansion law is considered. Their influence is equivalent to the contribution from an ultrarelativistic gas with corresponding energy density and pressure. The restrictions are obtained for the degree of chaos (the spectrum characteristics) compatible with the observed helium abundance, which could have been retained by a completely chaotic Universe during its expansion up to the nucleosynthesis epoch.

  3. Radiation dose-dependent change in brain 1H-MRS

    International Nuclear Information System (INIS)

    Matsushima, Shigeru; Muroka, Mamoru; Uchiyama, Yukio; Morita, Kozo; Nomoto, Yoshihito; Kinosada, Yasutomi.

    1994-01-01

    We have investigated the usefulness of 1 H-magnetic resonance spectroscopy ( 1 H-MRS) for the assessment of acute radiation damage of the human brain. Nineteen patients were treated with the whole brain irradiation. Biochemical changes in white matter were measured by in vivo 1 H-MRS. The measurement was performed 1 or 2 times in each case at radiation doses ranging from 0 to 44.4 Gy with conventional fractionation (2 Gy per fraction, once a day) or accelerated hyperfractionation (1.5 Gy per fraction, twice a day). For the measurement of 1 H-MRS, 1.5T whole body MR system was used and stimulated echo acquisition mode (STEAM) with chemical shift selective (CHESS) pulse was applied. Volume of the interest (VOI) was 2.5 x 2.5 x 2.5 cm 3 , and the repetition time and echo time were 2000 ms and 272 ms, respectively. The acute radiation damage of the brain was evaluated by the change of peak area ratio (PAR) of choline, creatine and N-acetylaspartate (NAA). 1 H-MR spectra obtained before irradiation were different from those observed during irradiation. There were statistically significant (p 1 H-MRS can be useful for assessment of acute radiation damage. (author)

  4. Evaluation of acute radiation damage of the human brain by 1H-MRS

    International Nuclear Information System (INIS)

    Matsushima, Shigeru; Kinosada, Yasutomi.

    1993-01-01

    Fourteen patients (17 cases) were treated with the whole brain irradiation. Physiological changes in white matter were measured by in vivo 1 H magnetic resonance spectroscopy ( 1 H-MRS). Phantom examination proved the accuracy of our 1 H-MRS method to be valid. The measurement was performed 2 or 3 times in each case at the radiation doses ranging from 0 to 40 Gy with 2 Gy daily fractionation. For the measurement of 1 H-MRS, 1.5 T whole body MR system was used and stimulated echo acquisition mode (STEAM) with chemical shift selective (CHESS) pulse was applied. Volume of the interest (VOI) was 2.5x2.5x2.5 cm 3 , and the repetition time and echo time were 2000 ms and 272 ms, respectively. Acute radiation damage of the brain was evaluated by the change of peak area ratio (PAR) of choline, creatine and N-acetyl aspartate (NAA). 1 H-MRS spectra before irradiation were different from those observed during irradiation. There were statistically significant (p 1 H-MRS is a powerful modality, detecting the subtle physiological change which is difficult to evaluate with conventional images. (author)

  5. Topological quantization of ensemble averages

    International Nuclear Information System (INIS)

    Prodan, Emil

    2009-01-01

    We define the current of a quantum observable and, under well-defined conditions, we connect its ensemble average to the index of a Fredholm operator. The present work builds on a formalism developed by Kellendonk and Schulz-Baldes (2004 J. Funct. Anal. 209 388) to study the quantization of edge currents for continuous magnetic Schroedinger operators. The generalization given here may be a useful tool to scientists looking for novel manifestations of the topological quantization. As a new application, we show that the differential conductance of atomic wires is given by the index of a certain operator. We also comment on how the formalism can be used to probe the existence of edge states

  6. Flexible time domain averaging technique

    Science.gov (United States)

    Zhao, Ming; Lin, Jing; Lei, Yaguo; Wang, Xiufeng

    2013-09-01

    Time domain averaging(TDA) is essentially a comb filter, it cannot extract the specified harmonics which may be caused by some faults, such as gear eccentric. Meanwhile, TDA always suffers from period cutting error(PCE) to different extent. Several improved TDA methods have been proposed, however they cannot completely eliminate the waveform reconstruction error caused by PCE. In order to overcome the shortcomings of conventional methods, a flexible time domain averaging(FTDA) technique is established, which adapts to the analyzed signal through adjusting each harmonic of the comb filter. In this technique, the explicit form of FTDA is first constructed by frequency domain sampling. Subsequently, chirp Z-transform(CZT) is employed in the algorithm of FTDA, which can improve the calculating efficiency significantly. Since the signal is reconstructed in the continuous time domain, there is no PCE in the FTDA. To validate the effectiveness of FTDA in the signal de-noising, interpolation and harmonic reconstruction, a simulated multi-components periodic signal that corrupted by noise is processed by FTDA. The simulation results show that the FTDA is capable of recovering the periodic components from the background noise effectively. Moreover, it can improve the signal-to-noise ratio by 7.9 dB compared with conventional ones. Experiments are also carried out on gearbox test rigs with chipped tooth and eccentricity gear, respectively. It is shown that the FTDA can identify the direction and severity of the eccentricity gear, and further enhances the amplitudes of impulses by 35%. The proposed technique not only solves the problem of PCE, but also provides a useful tool for the fault symptom extraction of rotating machinery.

  7. Functional Group and Structural Characterization of Unmodified and Functionalized Lignin by Titration, Elemental Analysis, 1H NMR and FTIR Techniques

    Directory of Open Access Journals (Sweden)

    Ramin Bairami Habashi

    2017-11-01

    Full Text Available Lignin is the second most abundant polymer in the world after cellulose. Therefore, characterization of the structure and functional groups of lignin in order to assess its potential applications in various technical fields has become a necessity. One of the major problems related to the characterization of lignin is the lack of well-defined protocols and standards. In this paper, systematic studies have been done to characterize the structure and functional groups of lignin quantitatively using different techniques such as elemental analysis, titration and 1H NMR and FTIR techniques. Lignin as a black liquor was obtained from Choka Paper Factory and it was purified before any test. The lignin was reacted with α-bromoisobutyryl bromide to calculate the number of hydroxyl and methoxyl moles. Using 1H NMR spectroscopic method on α-bromoisobutyrylated lignin (BiBL in the presence of a given amount of N,N-dimethylformamide (DMF as an internal standard, the number of moles of hydroxyl and methoxyl groups per gram of lignin was found to be 6.44 mmol/g and 6.64 mmol/g, respectively. Using aqueous titration, the number of moles of phenolic hydroxyl groups and carboxyl groups of the lignin were calculated as 3.13 mmol/g and 2.84 mmol/g, respectively. The findings obtained by 1H NMR and elemental analysis indicated to phenyl propane unit of the lignin with C9 structural formula as C9 HAl 3.84HAr2.19S0.2O0.8(OH1.38(OCH31.42. Due to poor solubility of the lignin in tetrahydrofuran (THF, acetylated lignin was used in the GPC analysis, by which number-average molecular weight  of the lignin was calculated as 992 g/mol.

  8. Maximum Entropy in Drug Discovery

    Directory of Open Access Journals (Sweden)

    Chih-Yuan Tseng

    2014-07-01

    Full Text Available Drug discovery applies multidisciplinary approaches either experimentally, computationally or both ways to identify lead compounds to treat various diseases. While conventional approaches have yielded many US Food and Drug Administration (FDA-approved drugs, researchers continue investigating and designing better approaches to increase the success rate in the discovery process. In this article, we provide an overview of the current strategies and point out where and how the method of maximum entropy has been introduced in this area. The maximum entropy principle has its root in thermodynamics, yet since Jaynes’ pioneering work in the 1950s, the maximum entropy principle has not only been used as a physics law, but also as a reasoning tool that allows us to process information in hand with the least bias. Its applicability in various disciplines has been abundantly demonstrated. We give several examples of applications of maximum entropy in different stages of drug discovery. Finally, we discuss a promising new direction in drug discovery that is likely to hinge on the ways of utilizing maximum entropy.

  9. 40 CFR 1045.140 - What is my engine's maximum engine power?

    Science.gov (United States)

    2010-07-01

    ...) Maximum engine power for an engine family is generally the weighted average value of maximum engine power... engine family's maximum engine power apply in the following circumstances: (1) For outboard or personal... value for maximum engine power from all the different configurations within the engine family to...

  10. The average Indian female nose.

    Science.gov (United States)

    Patil, Surendra B; Kale, Satish M; Jaiswal, Sumeet; Khare, Nishant; Math, Mahantesh

    2011-12-01

    This study aimed to delineate the anthropometric measurements of the noses of young women of an Indian population and to compare them with the published ideals and average measurements for white women. This anthropometric survey included a volunteer sample of 100 young Indian women ages 18 to 35 years with Indian parents and no history of previous surgery or trauma to the nose. Standardized frontal, lateral, oblique, and basal photographs of the subjects' noses were taken, and 12 standard anthropometric measurements of the nose were determined. The results were compared with published standards for North American white women. In addition, nine nasal indices were calculated and compared with the standards for North American white women. The nose of Indian women differs significantly from the white nose. All the nasal measurements for the Indian women were found to be significantly different from those for North American white women. Seven of the nine nasal indices also differed significantly. Anthropometric analysis suggests differences between the Indian female nose and the North American white nose. Thus, a single aesthetic ideal is inadequate. Noses of Indian women are smaller and wider, with a less projected and rounded tip than the noses of white women. This study established the nasal anthropometric norms for nasal parameters, which will serve as a guide for cosmetic and reconstructive surgery in Indian women.

  11. Age dependency of myocardial triglyceride content. A 3T high-field {sup 1}H-MR spectroscopy study

    Energy Technology Data Exchange (ETDEWEB)

    Petritsch, B.; Gassenmaier, T.; Kunz, A.S.; Donhauser, J.; Bley, T.A.; Horn, M. [University Hospital of Wuerzburg (Germany). Inst. of Diagnostic and Interventional Radiology; Goltz, J.P. [University Hospital of Schleswig-Holstein, Campus Luebeck (Germany). Clinic for Radiology and Nuclear Medicine

    2015-11-15

    The role of myocardial triglyceride (mTG) content in the aging human heart is not entirely understood. The aim of this study was to measure concentrations of mTG content from healthy volunteers and to determine the association between age, mTG content and systolic heart function. Furthermore, the technical stability of the {sup 1}H-magnetic resonance spectroscopy ({sup 1}H-MRS) and the reliability of peak evaluation at 3 T were evaluated. The total study population of 47 healthy volunteers was divided into 4 age classes, according to the age of the subjects (1{sup st} cohort 20-29 years (yrs.), n=20; 2{sup nd} cohort 30-39 yrs., n=10; 3{sup rd} cohort 40-49 yrs., n=9; 4{sup th} cohort 50-60 yrs., n=8). Cardiac MRI and double triggered {sup 1}H-MRS of the myocardium were consecutively performed using a 3 T scanner. Each participant underwent spectroscopic measurements twice in the same investigation. mTG content increases with age. The correlation of age and mTG is minimal (r=0.48; p<0.001). The following age-averaged mTG content values expressed as % of mTG signal compared to the water signal were determined for each cohort: 1{sup st} cohort 0.25 % (± 0.17); 2{sup nd} cohort 0.48 % (± 0.30); 3{sup rd} cohort 0.48 % (± 0.18); 4{sup th} cohort 0.77 % (± 0.70). There was no significant correlation (r=0.04; p=n.s.) between LV mass and mTG content in healthy volunteers. Within our cohorts, no effects of age or mTG content on systolic heart function were seen (r=-0.01; p=n.s.). The intraclass correlation coefficient of spectroscopic measurements was high (r=0.965; p<0.001). Myocardial TG content increases with age. The normal age-dependent concentration ranges of myocardial lipid metabolites reported in this study may be helpful for the correction of acquired {sup 1}H-MRS data in patients when evaluating metabolic and cardiovascular diseases in future magnetic resonance spectroscopy studies.

  12. Age dependency of myocardial triglyceride content. A 3T high-field 1H-MR spectroscopy study

    International Nuclear Information System (INIS)

    Petritsch, B.; Gassenmaier, T.; Kunz, A.S.; Donhauser, J.; Bley, T.A.; Horn, M.; Goltz, J.P.

    2015-01-01

    The role of myocardial triglyceride (mTG) content in the aging human heart is not entirely understood. The aim of this study was to measure concentrations of mTG content from healthy volunteers and to determine the association between age, mTG content and systolic heart function. Furthermore, the technical stability of the 1 H-magnetic resonance spectroscopy ( 1 H-MRS) and the reliability of peak evaluation at 3 T were evaluated. The total study population of 47 healthy volunteers was divided into 4 age classes, according to the age of the subjects (1 st cohort 20-29 years (yrs.), n=20; 2 nd cohort 30-39 yrs., n=10; 3 rd cohort 40-49 yrs., n=9; 4 th cohort 50-60 yrs., n=8). Cardiac MRI and double triggered 1 H-MRS of the myocardium were consecutively performed using a 3 T scanner. Each participant underwent spectroscopic measurements twice in the same investigation. mTG content increases with age. The correlation of age and mTG is minimal (r=0.48; p<0.001). The following age-averaged mTG content values expressed as % of mTG signal compared to the water signal were determined for each cohort: 1 st cohort 0.25 % (± 0.17); 2 nd cohort 0.48 % (± 0.30); 3 rd cohort 0.48 % (± 0.18); 4 th cohort 0.77 % (± 0.70). There was no significant correlation (r=0.04; p=n.s.) between LV mass and mTG content in healthy volunteers. Within our cohorts, no effects of age or mTG content on systolic heart function were seen (r=-0.01; p=n.s.). The intraclass correlation coefficient of spectroscopic measurements was high (r=0.965; p<0.001). Myocardial TG content increases with age. The normal age-dependent concentration ranges of myocardial lipid metabolites reported in this study may be helpful for the correction of acquired 1 H-MRS data in patients when evaluating metabolic and cardiovascular diseases in future magnetic resonance spectroscopy studies.

  13. Localized 1H-MR spectroscopy in moyamoya disease before and after revascularization surgery

    International Nuclear Information System (INIS)

    Lim, Soo Mee; Choi, Hye Young; Suh, Jung Soo; Lee, Jung Hee; Lim, Keun Ho; Suh, Dae Chul; Lee, Ho Kyu; Lim, Tae Hwan; Ra, Young Shin

    2003-01-01

    To evaluate, using localized proton magnetic resonance spectroscopy (1H-MRS), the cerebral metabolic change apparent after revascularization surgery in patients with moyamoya disease. Sixteen children with moyamoya disease and eight age-matched normal controls underwent MR imaging, MR angiography, conventional angiography, and 99m Tc- ECD SPECT. Frontal white matter and the basal ganglia of both hemispheres were subjected to localized 1 H-MRS, and after revascularization surgery, four patients underwent follow-up 1 H-MRS. Decreased NAA/Cr ratios (1.35±0.14 in patients vs. 1.55±0.24 in controls) and Cho/Cr ratios (0.96±0.13 in patients vs. 1.10±0.11 in controls) were observed in frontal white matter. After revascularization surgery, NAA/Cr and Cho/Cr ratios in this region increased. In the basal ganglia, there is no abnormal metabolic ratios. Localized 1H-MRS revealed abnormal metabolic change in both hemispheres of children with moyamoya disease. Because of its non-invasive nature, 1 H-MRS is potentially useful for the preoperative evaluation of metabolic abnormalities and their postoperative monitoring

  14. Localized 1H-MR spectroscopy in moyamoya disease before and after revascularization surgery

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Soo Mee; Choi, Hye Young; Suh, Jung Soo [Ewha Womans University Hospital, Seoul (Korea, Republic of); Lee, Jung Hee; Lim, Keun Ho; Suh, Dae Chul; Lee, Ho Kyu; Lim, Tae Hwan; Ra, Young Shin [Ulsan University College of Medicine, Seoul (Korea, Republic of)

    2003-06-01

    To evaluate, using localized proton magnetic resonance spectroscopy (1H-MRS), the cerebral metabolic change apparent after revascularization surgery in patients with moyamoya disease. Sixteen children with moyamoya disease and eight age-matched normal controls underwent MR imaging, MR angiography, conventional angiography, and {sup 99m}Tc- ECD SPECT. Frontal white matter and the basal ganglia of both hemispheres were subjected to localized {sup 1}H-MRS, and after revascularization surgery, four patients underwent follow-up {sup 1}H-MRS. Decreased NAA/Cr ratios (1.35{+-}0.14 in patients vs. 1.55{+-}0.24 in controls) and Cho/Cr ratios (0.96{+-}0.13 in patients vs. 1.10{+-}0.11 in controls) were observed in frontal white matter. After revascularization surgery, NAA/Cr and Cho/Cr ratios in this region increased. In the basal ganglia, there is no abnormal metabolic ratios. Localized 1H-MRS revealed abnormal metabolic change in both hemispheres of children with moyamoya disease. Because of its non-invasive nature, {sup 1}H-MRS is potentially useful for the preoperative evaluation of metabolic abnormalities and their postoperative monitoring.

  15. Maximum stellar iron core mass

    Indian Academy of Sciences (India)

    60, No. 3. — journal of. March 2003 physics pp. 415–422. Maximum stellar iron core mass. F W GIACOBBE. Chicago Research Center/American Air Liquide ... iron core compression due to the weight of non-ferrous matter overlying the iron cores within large .... thermal equilibrium velocities will tend to be non-relativistic.

  16. Maximum entropy beam diagnostic tomography

    International Nuclear Information System (INIS)

    Mottershead, C.T.

    1985-01-01

    This paper reviews the formalism of maximum entropy beam diagnostic tomography as applied to the Fusion Materials Irradiation Test (FMIT) prototype accelerator. The same formalism has also been used with streak camera data to produce an ultrahigh speed movie of the beam profile of the Experimental Test Accelerator (ETA) at Livermore. 11 refs., 4 figs

  17. Maximum entropy beam diagnostic tomography

    International Nuclear Information System (INIS)

    Mottershead, C.T.

    1985-01-01

    This paper reviews the formalism of maximum entropy beam diagnostic tomography as applied to the Fusion Materials Irradiation Test (FMIT) prototype accelerator. The same formalism has also been used with streak camera data to produce an ultrahigh speed movie of the beam profile of the Experimental Test Accelerator (ETA) at Livermore

  18. A portable storage maximum thermometer

    International Nuclear Information System (INIS)

    Fayart, Gerard.

    1976-01-01

    A clinical thermometer storing the voltage corresponding to the maximum temperature in an analog memory is described. End of the measurement is shown by a lamp switch out. The measurement time is shortened by means of a low thermal inertia platinum probe. This portable thermometer is fitted with cell test and calibration system [fr

  19. Neutron spectra unfolding with maximum entropy and maximum likelihood

    International Nuclear Information System (INIS)

    Itoh, Shikoh; Tsunoda, Toshiharu

    1989-01-01

    A new unfolding theory has been established on the basis of the maximum entropy principle and the maximum likelihood method. This theory correctly embodies the Poisson statistics of neutron detection, and always brings a positive solution over the whole energy range. Moreover, the theory unifies both problems of overdetermined and of underdetermined. For the latter, the ambiguity in assigning a prior probability, i.e. the initial guess in the Bayesian sense, has become extinct by virtue of the principle. An approximate expression of the covariance matrix for the resultant spectra is also presented. An efficient algorithm to solve the nonlinear system, which appears in the present study, has been established. Results of computer simulation showed the effectiveness of the present theory. (author)

  20. A reference genome and methylome for the Plasmodium knowlesi A1-H.1 line

    KAUST Repository

    Benavente, Ernest Diez

    2017-12-16

    Plasmodium knowlesi, a common parasite of macaques, is recognized as a significant cause of human malaria in Malaysia. The P. knowlesi A1H1 line has been adapted to continuous culture in human erythrocytes, successfully providing an in vitro model to study the parasite. We have assembled a reference genome for the PkA1-H.1 line using PacBio long read combined with Illumina short read sequence data. Compared with the H-strain reference, the new reference has improved genome coverage and a novel description of methylation sites. The PkA1-H.1 reference will enhance the capabilities of the in vitro model to improve the understanding of P. knowlesi infection in humans.

  1. Determination of the intracellular pH of intact erythrocytes by 1H NMR spectroscopy

    International Nuclear Information System (INIS)

    Rabenstein, D.L.; Isab, A.A.

    1982-01-01

    A method is described for determining the intracellular pH of intact erythrocytes by 1 H NMR. The determination is based on the pH dependence of the chemical shifts of resonances for carbon-bounded protons of an indicator molecule (imidazole) in intact cells. The imidazole is introduced into the erythrocytes by incubation in an isotonic saline solution of the indicator. The pH dependence of the chemical shifts of the imidazole resonances is calibrated from 1 H NMR spectra of the imidazole-containing red cell lysates whose pH is varied by the addition of acid or base and measured directly with a pH electrode. To reduce in intensity or eliminate the much more intense envelope of resonances from the hemoglobin, the 1 H NMR measurements are made by either the spin-echo Fourier transform technique or by the transfer-or-saturation by cross-relaxation method

  2. Double-tuned radiofrequency coil for (19)F and (1)H imaging.

    Science.gov (United States)

    Otake, Yosuke; Soutome, Yoshihisa; Hirata, Koji; Ochi, Hisaaki; Bito, Yoshitaka

    2014-01-01

    We developed a double-tuned radiofrequency (RF) coil using a novel circuit method to double tune for fluorine-19 (19F) and 1H magnetic resonance imaging, whose frequencies are very close to each other. The RF coil consists of 3 parallel-connected series inductor capacitor circuits. A computer simulation for our double-tuned RF coil with a phantom demonstrated that the coil has tuned resonant frequency and high sensitivity for both 19F and 1H. Drug distribution was visualized at 7 tesla using this RF coil and a rat administered perfluoro 15-crown-5-ether emulsion. The double-tune RF coil we developed may be a powerful tool for 19F and 1H imaging.

  3. A reference genome and methylome for the Plasmodium knowlesi A1-H.1 line

    KAUST Repository

    Benavente, Ernest Diez; de Sessions, Paola Florez; Moon, Robert W.; Grainger, Munira; Holder, Anthony A; Blackman, Michael J.; Roper, Cally; Drakeley, Christopher J.; Pain, Arnab; Sutherland, Colin J.; Hibberd, Martin L.; Campino, Susana; Clark, Taane G

    2017-01-01

    Plasmodium knowlesi, a common parasite of macaques, is recognized as a significant cause of human malaria in Malaysia. The P. knowlesi A1H1 line has been adapted to continuous culture in human erythrocytes, successfully providing an in vitro model to study the parasite. We have assembled a reference genome for the PkA1-H.1 line using PacBio long read combined with Illumina short read sequence data. Compared with the H-strain reference, the new reference has improved genome coverage and a novel description of methylation sites. The PkA1-H.1 reference will enhance the capabilities of the in vitro model to improve the understanding of P. knowlesi infection in humans.

  4. Characterization of two minor saponins from Cordia piauhiensis by 1H and 13C NMR spectroscopy.

    Science.gov (United States)

    Santos, Renata P; Silveira, Edilberto R; Lemos, Telma Leda G; Viana, Francisco Arnaldo; Braz-Filho, Raimundo; Pessoa, Otília Deusdênia L

    2005-06-01

    A careful NMR analysis with full assignment of the 1H and 13C spectral data for two minor saponins isolated from stems of Cordia piauhiensis is reported. These saponins were isolated by high-performance liquid chromatography and characterized as 3beta-O-[alpha-L-rhamnopyranosyl-(1 --> 2)-beta-D-glucopyranosyl]pomolic acid 28-O-[beta-D-glucopyranosyl-(1 --> 6)-beta-D-glucopyranosyl] ester (1) and 3beta-O-[alpha-L-rhamnopyranosyl-(1 --> 2)-beta-D-glucopyranosyl]oleanolic acid 28-O-[beta-D-xylopyranosyl-(1 --> 2)-beta-D-glucopyranosyl-(1 --> 6)-beta-D-glucopyranosyl] ester (2). Their structures were established using a combination of 1D and 2D (1H, 1H-COSY, TOCSY, NOESY, gs-HMQC and gs-HMBC) NMR techniques, electrospray ionization mass spectrometry and chemical evidence. Copyright 2005 John Wiley & Sons, Ltd.

  5. Synthesis, characterization and theoretical studies of 5-(benzylthio)-1-cylopentyl-1H-tetrazole

    Science.gov (United States)

    Saglam, S.; Disli, A.; Erdogdu, Y.; Marchewka, M. K.; Kanagathara, N.; Bay, B.; Güllüoğlu, M. T.

    2015-01-01

    In this study, 5-(benzylthio)-1-cylopentyl-1H-tetrazole (5B1C1HT) have been synthesized. Boiling points of the obtained compound have been determined and it has been characterized by FT-IR, 1H NMR, 13C-APT and LC-MS spectroscopy techniques. The FT-IR, 1H NMR and 13C-APT spectral measurements of the 5B1C1HT compound and complete assignment of the vibrational bands observed in spectra has been discussed. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculations based on Density Functional Theory (DFT) at 6-311++G**, cc-pVDZ and cc-pVTZ basis sets. The optimized geometry with 6-311++G** basis sets were used to determine the total energy distribution, harmonic vibrational frequencies, IR intensities.

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

    International Nuclear Information System (INIS)

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

    1990-01-01

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

  7. Optimal degree of protonation for {sup 1}H detection of aliphatic sites in randomly deuterated proteins as a function of the MAS frequency

    Energy Technology Data Exchange (ETDEWEB)

    Asami, Sam [Helmholtz-Zentrum Muenchen (HMGU), Deutsches Forschungszentrum fuer Gesundheit und Umwelt (HMGU) (Germany); Szekely, Kathrin; Schanda, Paul; Meier, Beat H. [Eidgenoessische Technische Hochschule Zuerich (ETH Zuerich) (Switzerland); Reif, Bernd, E-mail: reif@tum.de [Helmholtz-Zentrum Muenchen (HMGU), Deutsches Forschungszentrum fuer Gesundheit und Umwelt (HMGU) (Germany)

    2012-10-15

    The {sup 1}H dipolar network, which is the major obstacle for applying proton detection in the solid-state, can be reduced by deuteration, employing the RAP (Reduced Adjoining Protonation) labeling scheme, which yields random protonation at non-exchangeable sites. We present here a systematic study on the optimal degree of random sidechain protonation in RAP samples as a function of the MAS (magic angle spinning) frequency. In particular, we compare {sup 1}H sensitivity and linewidth of a microcrystalline protein, the SH3 domain of chicken {alpha}-spectrin, for samples, prepared with 5-25 % H{sub 2}O in the E. coli growth medium, in the MAS frequency range of 20-60 kHz. At an external field of 19.96 T (850 MHz), we find that using a proton concentration between 15 and 25 % in the M9 medium yields the best compromise in terms of sensitivity and resolution, with an achievable average {sup 1}H linewidth on the order of 40-50 Hz. Comparing sensitivities at a MAS frequency of 60 versus 20 kHz, a gain in sensitivity by a factor of 4-4.5 is observed in INEPT-based {sup 1}H detected 1D {sup 1}H,{sup 13}C correlation experiments. In total, we find that spectra recorded with a 1.3 mm rotor at 60 kHz have almost the same sensitivity as spectra recorded with a fully packed 3.2 mm rotor at 20 kHz, even though {approx}20 Multiplication-Sign less material is employed. The improved sensitivity is attributed to {sup 1}H line narrowing due to fast MAS and to the increased efficiency of the 1.3 mm coil.

  8. 1H-NMR, 1H-NMR T2-edited, and 2D-NMR in bipolar disorder metabolic profiling.

    Science.gov (United States)

    Sethi, Sumit; Pedrini, Mariana; Rizzo, Lucas B; Zeni-Graiff, Maiara; Mas, Caroline Dal; Cassinelli, Ana Cláudia; Noto, Mariane N; Asevedo, Elson; Cordeiro, Quirino; Pontes, João G M; Brasil, Antonio J M; Lacerda, Acioly; Hayashi, Mirian A F; Poppi, Ronei; Tasic, Ljubica; Brietzke, Elisa

    2017-12-01

    The objective of this study was to identify molecular alterations in the human blood serum related to bipolar disorder, using nuclear magnetic resonance (NMR) spectroscopy and chemometrics. Metabolomic profiling, employing 1 H-NMR, 1 H-NMR T 2 -edited, and 2D-NMR spectroscopy and chemometrics of human blood serum samples from patients with bipolar disorder (n = 26) compared with healthy volunteers (n = 50) was performed. The investigated groups presented distinct metabolic profiles, in which the main differential metabolites found in the serum sample of bipolar disorder patients compared with those from controls were lipids, lipid metabolism-related molecules (choline, myo-inositol), and some amino acids (N-acetyl-L-phenyl alanine, N-acetyl-L-aspartyl-L-glutamic acid, L-glutamine). In addition, amygdalin, α-ketoglutaric acid, and lipoamide, among other compounds, were also present or were significantly altered in the serum of bipolar disorder patients. The data presented herein suggest that some of these metabolites differentially distributed between the groups studied may be directly related to the bipolar disorder pathophysiology. The strategy employed here showed significant potential for exploring pathophysiological features and molecular pathways involved in bipolar disorder. Thus, our findings may contribute to pave the way for future studies aiming at identifying important potential biomarkers for bipolar disorder diagnosis or progression follow-up.

  9. Electrowetting Performances of Novel Fluorinated Polymer Dielectric Layer Based on Poly(1H,1H,2H,2H-perfluoroctylmethacrylate Nanoemulsion

    Directory of Open Access Journals (Sweden)

    Jiaxin Hou

    2017-06-01

    Full Text Available In electrowetting devices, hydrophobic insulating layer, namely dielectric layer, is capable of reversibly switching surface wettability through applied electric field. It is critically important but limited by material defects in dielectricity, reversibility, film forming, adhesiveness, price and so on. To solve this key problem, we introduced a novel fluorinated polyacrylate—poly(1H,1H,2H,2H-perfluoroctylmethacrylate (PFMA to construct micron/submicron-scale dielectric layer via facile spray coating of nanoemulsion for replacing the most common Teflon AF series. All the results illustrated that, continuous and dense PFMA film with surface relief less than 20 nm was one-step fabricated at 110 °C, and exhibited much higher static water contact angle of 124°, contact angle variation of 42°, dielectric constant of about 2.6, and breakdown voltage of 210 V than Teflon AF 1600. Particularly, soft and highly compatible polyacrylate mainchain assigned five times much better adhesiveness than common adhesive tape, to PFMA layer. As a promising option, PFMA dielectric layer may further facilitate tremendous development of electrowetting performances and applications.

  10. Gene array analysis of PD-1H overexpressing monocytes reveals a pro-inflammatory profile

    Directory of Open Access Journals (Sweden)

    Preeti Bharaj

    2018-02-01

    Full Text Available We have previously reported that overexpression of Programmed Death -1 Homolog (PD-1H in human monocytes leads to activation and spontaneous secretion of multiple pro inflammatory cytokines. Here we evaluate changes in monocytes gene expression after enforced PD-1H expression by gene array. The results show that there are significant alterations in 51 potential candidate genes that relate to immune response, cell adhesion and metabolism. Genes corresponding to pro-inflammatory cytokines showed the highest upregulation, 7, 3.2, 3.0, 5.8, 4.4 and 3.1 fold upregulation of TNF-α, IL-1 β, IFN-α, γ, λ and IL-27 relative to vector control. The data are in agreement with cytometric bead array analysis showing induction of proinflammatory cytokines, IL-6, IL-1β and TNF-α by PD-1H. Other genes related to inflammation, include transglutaminase 2 (TG2, NF-κB (p65 and p50 and toll like receptors (TLR 3 and 4 were upregulated 5, 4.5 and 2.5 fold, respectively. Gene set enrichment analysis (GSEA also revealed that signaling pathways related to inflammatory response, such as NFκB, AT1R, PYK2, MAPK, RELA, TNFR1, MTOR and proteasomal degradation, were significantly upregulated in response to PD-1H overexpression. We validated the results utilizing a standard inflammatory sepsis model in humanized BLT mice, finding that PD-1H expression was highly correlated with proinflammatory cytokine production. We therefore conclude that PD-1H functions to enhance monocyte activation and the induction of a pro-inflammatory gene expression profile.

  11. Initial study of quantitative analysis of fatty liver by 1H-MR spectroscopy imaging

    International Nuclear Information System (INIS)

    Liang Changhong; Liu Yubao; Zhang Zhonglin; Xie Shufei; Wang Qiushi

    2007-01-01

    Objective: To investigate the feasibility of 1 H-MR spectroscopy ( 1 H-MRS) imaging to quantitatively detect fatty liver. Methods: Twenty patients with fatty liver and 11 healthy volunteers underwent plain CT scan, conventional MR imaging and 1 H-MRS analysis. The blood lipid and liver function were tested on the same day as the MR examination. 1 H-MRS sequence measured the peaks of H 2 O and lipid, and the areas under the peaks. The relative contents of the lipid compound were calculated, and compared with the results of CT scan and liver function tests. Results: The CT values of the normal group and the fatty liver group were (59 ± 9) HU and (24 ± 11) HU respectively. On 1 H-MRS a protruding high H 2 O peak and a flat low lipid peak were observed in the normal group, while the protruding high H 2 O peak and a high lipid peak appeared in the fatty liver group. The values of lipid peak in the normal group and the fatty liver group were (0.05 ± 0.01) x l0 5 , (0.70 ± 0.24) x l0 5 respectively (t=4.32, P 5 , (1.85 ± 0.47) x l0 5 respectively (t=1.26, P>0.05), the areas under the lipid peak were (1.36 ± 0.73) x 10 9 , (2.35 ± 1.15) x 10 9 respectively (t=5.21, P 2 O peak were (4.33 ± 1.28) x 10 11 , (3.55 ± 0.94) x 10 11 respectively (t=2.04, P>0.05). Conclusion: 1 H-MRS imaging is feasible to quantitatively detect liver fat and is a non-invasive method for detecting early fatty liver. (authors)

  12. Synthesis of 2-azetidinone derivatives of 6-nitro-1H-indazole and their biological importance

    Directory of Open Access Journals (Sweden)

    Pushkal Samadhiya

    2012-01-01

    Full Text Available A new series of 3-chloro-1-{[2-(6-nitro-1H-indazol-1-ylethyl]amino}-4-(substituted phenyl-2-azetidinones (4a-j was synthesized in four steps from 6-nitro-1H-indazole and characterized by IR, ¹H NMR, 13C NMR, FAB-mass spectrometry and chemical methods. Compounds 4(a-j were screened in vitro for their antibacterial, antifungal and antitubercular activities against some selected microorganism and for their antiinflammatory activity (in vivo against albino rats (either sex. All above activities of compounds 4(a-j showed acceptable results.

  13. Grape juice quality control by means of {sup 1}H NMR spectroscopy and chemometric analyses

    Energy Technology Data Exchange (ETDEWEB)

    Grandizoli, Caroline Werner Pereira da Silva; Campos, Francinete Ramos; Simonelli, Fabio; Barison, Andersson [Universidade Federal do Paraná (UFPR), Curitiba (Brazil). Departamento de Química

    2014-07-01

    This work shows the application of {sup 1}H NMR spectroscopy and chemometrics for quality control of grape juice. A wide range of quality assurance parameters were assessed by single {sup 1}H NMR experiments acquired directly from juice. The investigation revealed that conditions and time of storage should be revised and indicated on all labels. The sterilization process of homemade grape juices was efficient, making it possible to store them for long periods without additives. Furthermore, chemometric analysis classified the best commercial grape juices to be similar to homemade grape juices, indicating that this approach can be used to determine the authenticity after adulteration. (author)

  14. Photochemical Ring-Opening Reaction in 2(1H)-Pyrimidinones: A Matrix Isolation Study

    OpenAIRE

    Lapinski, Leszek; Rostkowska, Hanna; Khvorostov, Artem; Fausto, Rui; Nowak, Maciej J.

    2003-01-01

    Photoreactions induced by UV-B (290−320 nm) irradiation were studied for 1-methyl-2(1H)-pyrimidinone and 1-methylcytosine monomers isolated in low-temperature inert gas matrixes. A Norrish type I α-cleavage reaction leading to open-ring conjugated isocyanate was observed for 1-methyl-2(1H)-pyrimidinone. The structure of the photoproduct was identified by comparison of its experimental IR spectrum with the spectrum theoretically calculated at the DFT(B3LYP)/6-31++G(d,p) level. The main indicat...

  15. Brain white matter 1 H MRS in Leber optic neuropathy mutation carriers

    DEFF Research Database (Denmark)

    Ostojic, Jelena; Jancic, Jasna; Kozic, Dusko

    2009-01-01

    OBJECTIVE: This study was conducted in order to test the hypothesis that proton MR spectroscopic (1H MRS) profile of Leber's hereditary optic neuropathy (LHON) mutation carriers group (including both symptomatic and asymptomatic) differs from group of healthy individuals and to determine metabolite...... or ratio that contributes most to differentiation. PATIENTS AND METHODS: We performed single voxel 1H MRS in normal appearing white matter of eighteen LHON mtDNA mutation carriers bearing one of three LHON mtDNA point mutations and in fifty control subjects. RESULTS: ANOVA showed significant difference...

  16. Direct 13C-1H coupling constants in the vinyl group of 1-vinylpyrazoles

    International Nuclear Information System (INIS)

    Afonin, A.V.; Voronov, V.K.; Es'kova, L.A.; Domnina, E.S.; Petrova, E.V.; Zasyad'ko, O.V.

    1987-01-01

    In a continuation of a study of the rotational isomerism of 1-vinylpyrazoles, they studied the direct 13 C- 1 H coupling constants in the vinyl group of 1-vinylpyrazole, 1-vinyl-4-bromopyrazole, 1-vinyl-3-methylpyrazole, 1-vinyl-5-methylpyrazole, 1-vinyl-3,5-dimethylpyrazole, and 1-vinyl-4-nitro-3,5-dimethylpyrazole. The 13 C- 1 H direct coupling constants in the vinyl group of 1-vinylpyrazoles are stereo-specific and vary with change in the conformer ratio

  17. Detection of hydrogen dissolved in acrylonitrile butadiene rubber by 1H nuclear magnetic resonance

    Science.gov (United States)

    Nishimura, Shin; Fujiwara, Hirotada

    2012-01-01

    Rubber materials, which are used for hydrogen gas seal, can dissolve hydrogen during exposure in high-pressure hydrogen gas. Dissolved hydrogen molecules were detected by solid state 1H NMR of the unfilled vulcanized acrylonitrile butadiene rubber. Two signals were observed at 4.5 ppm and 4.8 ppm, which were assignable to dissolved hydrogen, in the 1H NMR spectrum of NBR after being exposed 100 MPa hydrogen gas for 24 h at room temperature. These signals were shifted from that of gaseous hydrogen molecules. Assignment of the signals was confirmed by quantitative estimation of dissolved hydrogen and peak area of the signals.

  18. A novel approach for the synthesis of 5-substituted-1H-tetrazoles

    Energy Technology Data Exchange (ETDEWEB)

    Akhlaghinia, Batool; Rezazadeh, Soodabeh, E-mail: akhlaghinia@um.ac.ir [Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad (Iran, Islamic Republic of)

    2012-12-15

    A series of 5-substituted-1H-tetrazoles (RCN{sub 4}H) have been synthesized by cycloaddition reaction of different aryl and alkyl nitriles with sodium azide in DMSO using CuSO{sub 4}{center_dot}5H{sub 2}O as catalyst. A wide variety of aryl nitriles underwent [3+2] cycloaddition to afford tetrazoles under mild reaction conditions in good to excellent yields. The catalyst used is readily available and environmentally friendly. Short reaction times, good to excellent yields, safe process and simple workup make this method an attractive and useful contribution to present organic synthesis of 5-substituted-1H-tetrazoles. (author)

  19. Relative mobility of 1-H atoms of carbohydrates in heterogeneous isotope exchange reactions

    International Nuclear Information System (INIS)

    Akulov, G.P.; Snetkova, E.V.; Kayumov, V.G.; Kaminskii, Yu.L.

    1988-01-01

    The method of competitive reactions was used to determine the relative mobilities of the 1-H atoms of carbohydrates in reactions of heterogeneous isotope exchange, using various reference standards, catalysts, and buffer systems. On the basis of the results obtained, the investigated carbohydrates are ranged in a series of decreasing mobility of the hydrogen atoms exchanged in heterogeneous isotope exchange reactions. It was demonstrated that the mobility of the 1-H atoms is related to the concentration of the acyclic forms of the carbohydrates

  20. 13C, 1H spin-spin coupling constants. Pt. 4

    International Nuclear Information System (INIS)

    Aydin, R.; Guenther, H.

    1979-01-01

    One-bond, geminal, and vicinal 13 C, 1 H coupling constants have been determined for adamantane using α-and β-[D]adamantane and the relation sup(n)J( 13 C, 1 H)=6,5144sup(n)J( 13 C, 2 H) for the conversion of the measured sup(n)J( 13 C, 2 H) values. It is shown that the magnitude of 3 Jsub(trans) is strongly influenced by the substitution pattern. Relative H,D isotope effects for 13 C chemical shifts are given. (orig.) [de

  1. On Maximum Entropy and Inference

    Directory of Open Access Journals (Sweden)

    Luigi Gresele

    2017-11-01

    Full Text Available Maximum entropy is a powerful concept that entails a sharp separation between relevant and irrelevant variables. It is typically invoked in inference, once an assumption is made on what the relevant variables are, in order to estimate a model from data, that affords predictions on all other (dependent variables. Conversely, maximum entropy can be invoked to retrieve the relevant variables (sufficient statistics directly from the data, once a model is identified by Bayesian model selection. We explore this approach in the case of spin models with interactions of arbitrary order, and we discuss how relevant interactions can be inferred. In this perspective, the dimensionality of the inference problem is not set by the number of parameters in the model, but by the frequency distribution of the data. We illustrate the method showing its ability to recover the correct model in a few prototype cases and discuss its application on a real dataset.

  2. Maximum Water Hammer Sensitivity Analysis

    OpenAIRE

    Jalil Emadi; Abbas Solemani

    2011-01-01

    Pressure waves and Water Hammer occur in a pumping system when valves are closed or opened suddenly or in the case of sudden failure of pumps. Determination of maximum water hammer is considered one of the most important technical and economical items of which engineers and designers of pumping stations and conveyance pipelines should take care. Hammer Software is a recent application used to simulate water hammer. The present study focuses on determining significance of ...

  3. Maximum Gene-Support Tree

    Directory of Open Access Journals (Sweden)

    Yunfeng Shan

    2008-01-01

    Full Text Available Genomes and genes diversify during evolution; however, it is unclear to what extent genes still retain the relationship among species. Model species for molecular phylogenetic studies include yeasts and viruses whose genomes were sequenced as well as plants that have the fossil-supported true phylogenetic trees available. In this study, we generated single gene trees of seven yeast species as well as single gene trees of nine baculovirus species using all the orthologous genes among the species compared. Homologous genes among seven known plants were used for validation of the finding. Four algorithms—maximum parsimony (MP, minimum evolution (ME, maximum likelihood (ML, and neighbor-joining (NJ—were used. Trees were reconstructed before and after weighting the DNA and protein sequence lengths among genes. Rarely a gene can always generate the “true tree” by all the four algorithms. However, the most frequent gene tree, termed “maximum gene-support tree” (MGS tree, or WMGS tree for the weighted one, in yeasts, baculoviruses, or plants was consistently found to be the “true tree” among the species. The results provide insights into the overall degree of divergence of orthologous genes of the genomes analyzed and suggest the following: 1 The true tree relationship among the species studied is still maintained by the largest group of orthologous genes; 2 There are usually more orthologous genes with higher similarities between genetically closer species than between genetically more distant ones; and 3 The maximum gene-support tree reflects the phylogenetic relationship among species in comparison.

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

    Science.gov (United States)

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

    2012-11-25

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

  5. 2-[1-(1-Naphthyl-1H-1,2,3-triazol-4-yl]pyridine

    Directory of Open Access Journals (Sweden)

    Ulrich S. Schubert

    2009-05-01

    Full Text Available In the crystal structure of the title compound, C17H12N4, the angle between the naphthalene and 1H-1,2,3-triazole ring systems is 71.02 (4° and that between the pyridine and triazole rings is 8.30 (9°.

  6. Experimental surface charge density of the Si (100)-2x1H surface

    DEFF Research Database (Denmark)

    Ciston, J.; Marks, L.D.; Feidenhans'l, R.

    2006-01-01

    We report a three-dimensional charge density refinement from x-ray diffraction intensities of the Si (100) 2x1H surface. By paying careful attention to parameterizing the bulk Si bonding, we are able to locate the hydrogen atoms at the surface, which could not be done previously. In addition, we...

  7. Hydrogen 1 (1H) magnetic resonance spectroscopy (MRS) of 3.0T in ...

    African Journals Online (AJOL)

    Ninety chronic hepatitis C patients undergoing antiviral therapy with interferon and ribavirin underwent 1H MR spectroscopy at 3.0T before treatment, 6 month after the start of treatment and one year after the start of treatment. Peak value of lipid, area under the peak of lipid, peak ratio of lipid, water and area ratio under the ...

  8. Synthesis, antimicrobial and cytotoxic activity of novel azetidine-2-one derivatives of 1H-benzimidazole

    Directory of Open Access Journals (Sweden)

    Malleshappa Noolvi

    2014-04-01

    Full Text Available A series of 1-methyl-N-[(substituted-phenylmethylidene-1H-benzimidazol-2-amines (4a–4g were prepared via the formation of 1-methyl-1H-benzimidazol-2-amine (3, which was prepared by the cycloaddition of o-phenylenediamine (1 with cyanogen bromide in the presence of aqueous base followed by N-methylation with methyl iodide in the presence of anhydrous potassium carbonate in dry acetonitrile. Moreover, the four-membered β-lactam ring was introduced by the cycloaddition of 4a–4g and chloroacetyl chloride in the presence of triethylamine catalyst to give 3-chloro-1-(1-methyl-1H-benzimidazol-2-yl-(4′-substituted-phenylazetidin-2-one 5a–5g. A total of 14 compounds were synthesized and characterized by IR, 1H NMR, 13C NMR and Mass spectral technique, in addition they were evaluated for anti-bacterial and cytotoxic properties. Among the chemicals tested 4a, 4b, 5a, 5b, 5g exhibited good antibacterial activity and 5f, 5g shown good cytotoxic activity in vitro.

  9. 1H, 15N and 13C NMR Assignments of Mouse Methionine Sulfoxide Reductase B2

    Science.gov (United States)

    Breivik, Åshild S.; Aachmann, Finn L.; Sal, Lena S.; Kim, Hwa-Young; Del Conte, Rebecca; Gladyshev, Vadim N.; Dikiy, Alexander

    2011-01-01

    A recombinant mouse methionine-r-sulfoxide reductase 2 (MsrB2ΔS) isotopically labeled with 15N and 15N/13C was generated. We report here the 1H, 15N and 13C NMR assignments of the reduced form of this protein. PMID:19636904

  10. Design, synthesis and characterization of 1H-pyridin-4-yl-3,5 ...

    Indian Academy of Sciences (India)

    Keywords. 1H-pyridin-4-yl-3,5-disubstituted indazoles; Suzuki reaction; Akt kinase activity. 1. Introduction. In organic synthesis, Palladium-catalysed new carbon– carbon bond formation from aryl halides with organo boronic acids via Suzuki coupling reaction has been proved to be an important method. The 2010 Nobel.

  11. K,L X-rays production cross sections for 1H and 4He

    International Nuclear Information System (INIS)

    Heitz, C.; Costa, G.J.; Cailleret, J.; Lagarde, G.

    1982-01-01

    Experimental X-ray production cross sections are tabulated for 1 H and 4 He projectiles. In the case of K X-rays, a comparison with theoretical values is also performed in view of applications, such a PIXE analysis [fr

  12. Synthesis of Zinc Diethyldithiocarbamate (ZDEC) and Structure Characterization using Decoupling 1H NMR

    International Nuclear Information System (INIS)

    Sujarit, Jenjira; Phutdhawong, Weerachai

    2003-10-01

    A synthesis of zinc diethyldithiocarbamate (ZDEC) has been studied. The optimization mole ratio of the synthetic process was 2: 2: 2: 1 of diethylamine, carbondisulfide, sodium hydroxide, and zinc chloride. Characterization was carried out mainly by analyzing its spectroscopic properties especially decoupling 1 H NMR technique. ZDEC was obtained in 48.5% yield

  13. Simple and efficient Knoevenagel synthesis of (E)-2-((1H-indol-3-yl ...

    Indian Academy of Sciences (India)

    Simple and efficient Knoevenagel synthesis of (E)-2-((1H-indol-3-yl) ... there has been a growing interest in Knoevenagel prod- ucts because many of them have ..... providing financial support and to the authorities of. Jawaharlal Nehru ...

  14. The chemistry of 3-cyanopyridine-2(1H)-chalcogenones

    International Nuclear Information System (INIS)

    Litvinov, Victor P

    2006-01-01

    The data on the methods of synthesis and chemical properties of 3-cyanopyridine-2(1H)-chalcogenones published over the last 20 years are systematised and analysed. Special attention is given to the use of these compounds as building blocks in the synthesis of fused O,N,S-heterocycles.

  15. (1 H, 13 C and 31 P) NMR of phosphonic acid derivatives

    International Nuclear Information System (INIS)

    Campos, Valdevino; Costa, Valentim E. Uberti

    1991-01-01

    In the last years the development of phosphates analogues in the medical and agricultural pesticides has being very expressive. 1 H, 13 C and mainly 31 P NMR are used for stereochemical and conformational analysis, and reactivity studies on the compounds resulting from those chemical processes

  16. Novel mutations expand the clinical spectrum of DYNC1H1-associated spinal muscular atrophy

    NARCIS (Netherlands)

    Scoto, Mariacristina; Rossor, Alexander M.; Harms, Matthew B.; Cirak, Sebahattin; Calissano, Mattia; Robb, Stephanie; Manzur, Adnan Y.; Martínez Arroyo, Amaia; Rodriguez Sanz, Aida; Mansour, Sahar; Fallon, Penny; Hadjikoumi, Irene; Klein, Andrea; Yang, Michele; de Visser, Marianne; Overweg-Plandsoen, W. C. G. Truus; Baas, Frank; Taylor, J. Paul; Benatar, Michael; Connolly, Anne M.; Al-Lozi, Muhammad T.; Nixon, John; de Goede, Christian G. E. L.; Foley, A. Reghan; Mcwilliam, Catherine; Pitt, Matthew; Sewry, Caroline; Phadke, Rahul; Hafezparast, Majid; Chong, W. K. Kling; Mercuri, Eugenio; Baloh, Robert H.; Reilly, Mary M.; Muntoni, Francesco

    2015-01-01

    To expand the clinical phenotype of autosomal dominant congenital spinal muscular atrophy with lower extremity predominance (SMA-LED) due to mutations in the dynein, cytoplasmic 1, heavy chain 1 (DYNC1H1) gene. Patients with a phenotype suggestive of a motor, non-length-dependent neuronopathy

  17. LipSpin: A New Bioinformatics Tool for Quantitative 1H NMR Lipid Profiling.

    Science.gov (United States)

    Barrilero, Rubén; Gil, Miriam; Amigó, Núria; Dias, Cintia B; Wood, Lisa G; Garg, Manohar L; Ribalta, Josep; Heras, Mercedes; Vinaixa, Maria; Correig, Xavier

    2018-02-06

    The structural similarity among lipid species and the low sensitivity and spectral resolution of nuclear magnetic resonance (NMR) have traditionally hampered the routine use of 1 H NMR lipid profiling of complex biological samples in metabolomics, which remains mostly manual and lacks freely available bioinformatics tools. However, 1 H NMR lipid profiling provides fast quantitative screening of major lipid classes (fatty acids, glycerolipids, phospholipids, and sterols) and some individual species and has been used in several clinical and nutritional studies, leading to improved risk prediction models. In this Article, we present LipSpin, a free and open-source bioinformatics tool for quantitative 1 H NMR lipid profiling. LipSpin implements a constrained line shape fitting algorithm based on voigt profiles and spectral templates from spectra of lipid standards, which automates the analysis of severely overlapped spectral regions and lipid signals with complex coupling patterns. LipSpin provides the most detailed quantification of fatty acid families and choline phospholipids in serum lipid samples by 1 H NMR to date. Moreover, analytical and clinical results using LipSpin quantifications conform with other techniques commonly used for lipid analysis.

  18. Quantitative Analysis of Chemically Modified Starches by 1H-NMR Spectroscopy

    NARCIS (Netherlands)

    Graaf, R.A. de; Lammers, G.; Janssen, L.P.B.M.; Beenackers, A.A.C.M.

    1995-01-01

    A quantitative 1H-NMR method for the determination of the Molar Substitution (MS) of acetylated and hydroxypropylated starches was developed and tested for MS ranging from 0.09 to 0.5. Results were checked using the Johnson method and a titration method for hydroxypropylated and acetylated starch,

  19. Structural analysis of the carbohydrate chains of glycoproteins by 500-MHz 1H-NMR spectroscopy

    International Nuclear Information System (INIS)

    Mutsaers, J.H.G.M.

    1986-01-01

    This thesis deals with the structural analysis by 500-MHz 1 H-NMR spectroscopy of carbohydrate chains obtained from glycoproteins. In the chapters 1 to 6 the structural analysis of N-glycosidically linked carbohydrate chains is described. The chapters 7 to 10 describe the structural analysis of O-glycosidically linked carbohydrate chains. 381 refs.; 44 figs.; 24 tabs.; 7 schemes

  20. Single-Crystal X-ray Structure of Anti- Candida Agent, (E)-3- (1H ...

    African Journals Online (AJOL)

    Purpose: To determine the conformation as well as imine double bond configuration of the anti- Candida oximino ester, 3-(1H-imidazol-1-yl)-1-phenyl- propan-1-one O-3-chlorobenzoyl oxime. Methods: The titled compound was synthesized in a four-step reaction sequence using acetophenone as a starting material.

  1. An Efficient Green Synthesis of 3-Amino-1 H -chromenes Catalyzed ...

    African Journals Online (AJOL)

    An Efficient Green Synthesis of 3-Amino-1 H -chromenes Catalyzed by ZnO Nanoparticles Thin-film. ... South African Journal of Chemistry ... The mild reaction conditions, reusability of the catalyst, easy work-up and high yields of products make the present protocol sustainable and advantageous compared to conventional ...

  2. Antifungal properties of wheat histones (H1-H4) and purified wheat histone H1

    Science.gov (United States)

    Wheat (Triticum sp.) histones H1, H2, H3, and H4 were extracted. H1 was further purified. Their activities against fungi with varying degrees of wheat pathogenicity were determined. They included Aspergillus flavus, A. fumigatus, A. niger, F. oxysporum, F. verticillioides, F. solani, F. graminearu...

  3. 1-Allyl-3-amino-1H-pyrazole-4-carboxylic acid

    Directory of Open Access Journals (Sweden)

    Feng-Ling Yang

    2008-12-01

    Full Text Available The title compound, C7H9N3O2, was prepared by alkaline hydrolysis of ethyl 1-allyl-3-amino-1H-pyrazole-4-carboxylate. The crystal structure is stabilized by three types of intermolecular hydrogen bond (N—H...O, N—H...N and O—H...N.

  4. Aminosilanes derived from 1H-benzimidazole-2(3H)-thione

    Energy Technology Data Exchange (ETDEWEB)

    Palomo-Molina, Juliana [Facultad de Ciencias Químicas, Universidad de Colima, Carretera Coquimatlán-Colima, Coquimatlán Colima 28400 (Mexico); García-Báez, Efrén V. [Unidad Profesional Interdisciplinaria de Biotecnología, Instituto Politécnico Nacional, Avenida Acueducto s/n, Barrio La Laguna Ticomán, México DF 07340 (Mexico); Contreras, Rosalinda [Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 14-740, México DF 07000 (Mexico); Barrio La Laguna Ticomán, México DF 07340 (Mexico); Pineda-Urbina, Kayim; Ramos-Organillo, Angel, E-mail: aaramos@ucol.mx [Facultad de Ciencias Químicas, Universidad de Colima, Carretera Coquimatlán-Colima, Coquimatlán Colima 28400 (Mexico)

    2015-08-12

    In two trimethylsilyl-substituted 1H-benzimidazole-2(3H)-thiones, noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe{sub 3} groups form helicoidal arrangements in one, and dimerization results in the formation of R{sub s} {sup 2}(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings, in the second compound. Two new molecular structures, namely 1,3-bis(trimethylsilyl)-1H-benzimidazole-2(3H)-thione, C{sub 13}H{sub 22}N{sub 2}SSi{sub 2}, (2), and 1-trimethylsilyl-1H-benzimidazole-2(3H)-thione, C{sub 10}H{sub 14}N{sub 2}SSi, (3), are reported. Both systems were derived from 1H-benzimidazole-2(3H)-thione. Noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe{sub 3} groups form helicoidal arrangements in (2). Dimerization of (3) results in the formation of R{sub 2}{sup 2}(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings.

  5. Aminosilanes derived from 1H-benzimidazole-2(3H)-thione

    International Nuclear Information System (INIS)

    Palomo-Molina, Juliana; García-Báez, Efrén V.; Contreras, Rosalinda; Pineda-Urbina, Kayim; Ramos-Organillo, Angel

    2015-01-01

    In two trimethylsilyl-substituted 1H-benzimidazole-2(3H)-thiones, noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe 3 groups form helicoidal arrangements in one, and dimerization results in the formation of R s 2 (8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings, in the second compound. Two new molecular structures, namely 1,3-bis(trimethylsilyl)-1H-benzimidazole-2(3H)-thione, C 13 H 22 N 2 SSi 2 , (2), and 1-trimethylsilyl-1H-benzimidazole-2(3H)-thione, C 10 H 14 N 2 SSi, (3), are reported. Both systems were derived from 1H-benzimidazole-2(3H)-thione. Noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe 3 groups form helicoidal arrangements in (2). Dimerization of (3) results in the formation of R 2 2 (8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings

  6. Evaluation of 1H NMR relaxometry for the assessment of pore size distribution in soil samples

    NARCIS (Netherlands)

    Jaeger, F.; Bowe, S.; As, van H.; Schaumann, G.E.

    2009-01-01

    1H NMR relaxometry is used in earth science as a non-destructive and time-saving method to determine pore size distributions (PSD) in porous media with pore sizes ranging from nm to mm. This is a broader range than generally reported for results from X-ray computed tomography (X-ray CT) scanning,

  7. 2-ARYL-6,8-DIBROMO-2,3-DIHYDROQUINAZOLIN-4(1H)

    African Journals Online (AJOL)

    Preferred Customer

    bromobenzamide [18] in our case, no product ... potassium carbonate as a base in DMF under reflux and the starting material was consumed within ... The heterocyclic ring of the 2,3-dihydroquinazolin-4(1H)-ones has been found to undergo a different ...

  8. Human phase response curve to a 1 h pulse of bright white light

    Science.gov (United States)

    St Hilaire, Melissa A; Gooley, Joshua J; Khalsa, Sat Bir S; Kronauer, Richard E; Czeisler, Charles A; Lockley, Steven W

    2012-01-01

    The phase resetting response of the human circadian pacemaker to light depends on the timing of exposure and is described by a phase response curve (PRC). The current study aimed to construct a PRC for a 1 h exposure to bright white light (∼8000 lux) and to compare this PRC to a dim background light PRC. These data were also compared to a previously completed 6.7 h bright white light PRC and a dim background light PRC constructed under similar conditions. Participants were randomized for exposure to 1 h of either bright white light (n= 18) or dim background light (n= 18) scheduled at 1 of 18 circadian phases. Participants completed constant routine (CR) procedures in dim light (light exposure to assess circadian phase. Phase shifts were calculated as the difference in timing of dim light melatonin onset (DLMO) during pre- and post-stimulus CRs. Exposure to 1 h of bright white light induced a Type 1 PRC with a fitted peak-to-trough amplitude of 2.20 h. No discernible PRC was observed in the dim background light PRC. The fitted peak-to-trough amplitude of the 1 h bright light PRC was ∼40% of that for the 6.7 h PRC despite representing only 15% of the light exposure duration, consistent with previous studies showing a non-linear duration–response function for the effects of light on circadian resetting. PMID:22547633

  9. Mono terpenes characterization by {sup 1} H and {sup 13} C-1 NMR; Caracterizacao de monoterpenos por RMN - {sup 1} H e de {sup 13} C-1

    Energy Technology Data Exchange (ETDEWEB)

    Araujo, Martha T. de [Universidade Federal Fluminense, Niteroi, RJ (Brazil). Dept. de Fisico-Quimica; Silveira, Carmen L.P. [Universidade Federal Fluminense, Niteroi, RJ (Brazil). Dept. de Quimica Organica; Mcchesney, James D [Mississippi Univ., University, MS (United States). Research Inst. of Pharmaceutical Sciences

    1992-12-31

    Artemisinine, a new lactone sesquiterpene containing one peroxide binding, is the main anti malarial agent obtained from the Artemisia annua L. Viewing to obtain a simple synthetic route for artemisinic acid preparation, which is the key intermediary for total synthesis of this type of anti malarial agent, R-carvone has been chosen as starting material. The S-carvone was used as model for reaction optimization and preparation of derivatives to be used for NMR studies. The main objective of this work is the signalling of the {sup 13} C and {sup 1} H NMR spectra, using the 2 D-COSY and 2 D-Hector spectra 4 refs., 3 figs., 1 tab

  10. Investigation of Coating Performance of UV-Curable Hybrid Polymers Containing 1H,1H,2H,2H-Perfluorooctyltriethoxysilane Coated on Aluminum Substrates

    Directory of Open Access Journals (Sweden)

    Mustafa Çakır

    2017-03-01

    Full Text Available This study describes preparation and characterization of fluorine-containing organic-inorganic hybrid coatings. The organic part consists of bisphenol-A glycerolate (1 glycerol/phenol diacrylate resin and 1,6-hexanediol diacrylate reactive diluent. The inorganically rich part comprises trimethoxysilane-terminated urethane, 1H,1H,2H,2H-perfluorooctyltriethoxysilane, 3-(trimethoxysilyl propyl methacrylate and sol–gel precursors that are products of hydrolysis and condensation reactions. Bisphenol-A glycerolate (1 glycerol/phenol diacrylate resin was added to the inorganic part in predetermined amounts. The resultant mixture was utilized in the preparation of free films as well as coatings on aluminum substrates. Thermal and mechanical tests such as DSC, thermo-gravimetric analysis (TGA, and tensile and shore D hardness tests were performed on free films. Water contact angle, gloss, Taber abrasion test, cross-cut and tubular impact tests were conducted on the coated samples. SEM examination and EDS analysis was performed on the fractured surfaces of free films. The hybrid coatings on the aluminum sheets gave rise to properties such as moderately glossed surface; low wear rate and hydrophobicity. Tensile strength of free films increased with up to 10% inorganic content in the hybrid structure and this increase was approximately three times that of the control sample. As expected; the % strain value decreased by 17.3 with the increase in inorganic content and elastic modulus values increased by a factor of approximately 6. Resistance to ketone-based solvents was proven and an increase in hardness was observed as the ratio of the inorganic part increased. Samples which contain 10% sol–gel content were observed to provide optimal properties.

  11. Sequence-specific 1H NMR assignments and secondary structure of the Arc repressor of bacteriophage P22, as determined by two-dimensional 1H NMR spectroscopy

    International Nuclear Information System (INIS)

    Breg, J.N.; Boelens, R.; George, A.V.E.; Kaptein, R.

    1989-01-01

    The Arc repressor of bacteriophage P22 is a DNA binding protein that does not belong to any of the known classes of such proteins. The authors have undertaken a 1 H NMR study of the protein with the aim of elucidating its three-dimensional structure in solution and its mode of binding of operator DNA. Here the authors present the 1 H nuclear magnetic resonance (NMR) assignments of all backbone protons an most of the side-chain protons of Arc repressor. Elements of secondary structure have been identified on the basis of networks of characteristics sequential and medium-range nuclear Overhauser enhancements (NOEs). Two α-helical regions have been found in the peptide regions 16-29 and 35-45. The ends of the helices could not yet be firmly established and could extend to residue 31 for the first helix and to residue 49 for the second. Immediately before the first helix, between residues 8 and 14, a region is present with β-sheet characteristics dominated by a close proximity of the α-protons of residues 9 and 13. Because of the dimeric nature of the protein there are still two possible ways in which the NOEs in the β-sheet region can be interpreted. While the data presently do not allow an unambiguous choice between these two possibilities, some evidence is discussed that favors the latter (β-sheet between monomers). Since the N-terminal region of Arc is responsible for the sequence-specific recognition of its operator, the findings suggest the existence of a DNA binding motif in which a β-sheet region is present

  12. 1H NMR spectra. Part 30(+): 1H chemical shifts in amides and the magnetic anisotropy, electric field and steric effects of the amide group.

    Science.gov (United States)

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

    2013-03-01

    The (1)H spectra of 37 amides in CDCl(3) solvent were analysed and the chemical shifts obtained. The molecular geometries and conformational analysis of these amides were considered in detail. The NMR spectral assignments are of interest, e.g. the assignments of the formamide NH(2) protons reverse in going from CDCl(3) to more polar solvents. The substituent chemical shifts of the amide group in both aliphatic and aromatic amides were analysed using an approach based on neural network data for near (≤3 bonds removed) protons and the electric field, magnetic anisotropy, steric and for aromatic systems π effects of the amide group for more distant protons. The electric field is calculated from the partial atomic charges on the N.C═O atoms of the amide group. The magnetic anisotropy of the carbonyl group was reproduced with the asymmetric magnetic anisotropy acting at the midpoint of the carbonyl bond. The values of the anisotropies Δχ(parl) and Δχ(perp) were for the aliphatic amides 10.53 and -23.67 (×10(-6) Å(3)/molecule) and for the aromatic amides 2.12 and -10.43 (×10(-6) Å(3)/molecule). The nitrogen anisotropy was 7.62 (×10(-6) Å(3)/molecule). These values are compared with previous literature values. The (1)H chemical shifts were calculated from the semi-empirical approach and also by gauge-independent atomic orbital calculations with the density functional theory method and B3LYP/6-31G(++) (d,p) basis set. The semi-empirical approach gave good agreement with root mean square error of 0.081 ppm for the data set of 280 entries. The gauge-independent atomic orbital approach was generally acceptable, but significant errors (ca. 1 ppm) were found for the NH and CHO protons and also for some other protons. Copyright © 2013 John Wiley & Sons, Ltd.

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

    Science.gov (United States)

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

    2016-01-01

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

  14. Wilson's disease: 31P and 1H MR spectroscopy and clinical correlation

    International Nuclear Information System (INIS)

    Sinha, Sanjib; Taly, A.B.; Prashanth, L.K.; Ravishankar, S.; Vasudev, M.K.

    2010-01-01

    Proton ( 1 H) magnetic resonance spectroscopy (MRS) changes are noted in Wilson's disease (WD). However, there are no studies regarding membrane phospholipid abnormality using 31 P MRS in these patients. We aimed to analyze the striatal spectroscopic abnormalities using 31 P and 1 H MRS in WD. Forty patients of WD (treated, 29; untreated,11) and 30 controls underwent routine MR image sequences and in vivo 2-D 31 P and 1 H MRS of basal ganglia using an image-selected technique on a 1.5-T MRI scanner. Statistical analysis was done using Student's t test. The mean durations of illness and treatment were 6.2 ± 7.4 and 4.8 ± 5.9 years, respectively. MRI images were abnormal in all the patients. 1 H MRS revealed statistically significant reduction of N-acetyl aspartate (NAA)/choline (Cho) and NAA/creatine ratios in striatum ( 1 H MRS) of treated patients compared to controls. The mean values of phosphomonoesters (PME) (p 31 P MRS study. The duration of illness correlated well with increased PME/PDE [p < 0.001], PME/TPh [p < 0.05], and PDE/TPh [p < 0.05] and decreased NAA/Cho [p < 0.05] ratios. There was correlation of MRI score and reduced NAA/Cho ratio with disease severity. The PME/PDE ratio (right) was elevated in the treated group [p < 0.001] compared to untreated group. There is reduced breakdown and/or increased synthesis of membrane phospholipids and increased neuronal damage in basal ganglia in patients with WD. (orig.)

  15. Clinical research on alterations of brain MRI and 1H-MRS in chronic hepatic disease

    International Nuclear Information System (INIS)

    Long Liling; Li Xiangrong; Hong Zhongkui

    2006-01-01

    Objective: To study the abnormal findings and metabolic alterations of the brain in chronic hepatic disease with MRI and 1 H magnetic resonance spectroscopy ( 1 H-MRS) for better understanding the clinical significance of pallidal hyperintensity and the role in the diagnosis and treatment of hepatic encephalopathy (HE). Methods: Brain MRI and 1 H-MRS examination were performed in 50 patients with chronic hepatic disease and 20 healthy volunteers. The pallidus index (PI) was calculated and the height of resonance peaks of Glx was measured. The correlation between PI and Child/Pugh classification, and the association between blood ammonia and the spectroscopic alterations were studied. Pre-and post-therapeutic comparative study was also conducted in 5 cases with chronic HE. Results: PI was gradually increased from healthy volunteers to patients with chronic hepatitis and liver cirrhosis (1.01± 0.04, 1.06±0.09, and 1.18±0.09), and the differences in PI value among them were significant (F=22.294, P 1 -weighted MRI disappeared and the abnormal metabolic alterations returned to normal range 5 to 6 months after successful liver transplantation. However, the normalization of 1 H-MRS alterations preceded the disappearance of pallidal hyperintensities. Conclusion: PI can be an index of reference for liver dysfunction. Glx is more sensitive than blood ammonia in detecting the brain dysfunction. MRI and 1 H-MRS are reliable techniques in the diagnosis and evaluation of therapy for hepatic encephalopathy. (authors)

  16. S-Alkylated/aralkylated 2-(1H-indol-3-yl-methyl)-1,3,4- oxadiazole-5 ...

    African Journals Online (AJOL)

    ylmethyl)-1,3,4- oxadiazole-5-thiol derivatives. Methods: 2-(1H-indol-3-yl)acetic acid (1) was reacted with absolute ethanol and catalytic amount of sulfuric acid to form ethyl 2-(1H-indol-3-yl)acetate (2) which was transformed to 2-(1H-indol-3- ...

  17. Noninvasive quantification of hepatic steatosis inrats using 3.0 T (1)H-magnetic resonance spectroscopy

    NARCIS (Netherlands)

    Marsman, H. A.; van Werven, J. R.; Nederveen, A. J.; ten Kate, F. J.; Heger, M.; Stoker, J.; van Gulik, T. M.

    2010-01-01

    PURPOSE:: To assess the accuracy of noninvasive 3.0 T (1)H-magnetic resonance spectroscopy ((1)H-MRS) in an experimental steatosis model for the discrimination of clinically relevant macrovesicular steatosis degrees and to evaluate three different (1)H-MR spectrum-based fat quantification methods.

  18. Average monthly and annual climate maps for Bolivia

    KAUST Repository

    Vicente-Serrano, Sergio M.

    2015-02-24

    This study presents monthly and annual climate maps for relevant hydroclimatic variables in Bolivia. We used the most complete network of precipitation and temperature stations available in Bolivia, which passed a careful quality control and temporal homogenization procedure. Monthly average maps at the spatial resolution of 1 km were modeled by means of a regression-based approach using topographic and geographic variables as predictors. The monthly average maximum and minimum temperatures, precipitation and potential exoatmospheric solar radiation under clear sky conditions are used to estimate the monthly average atmospheric evaporative demand by means of the Hargreaves model. Finally, the average water balance is estimated on a monthly and annual scale for each 1 km cell by means of the difference between precipitation and atmospheric evaporative demand. The digital layers used to create the maps are available in the digital repository of the Spanish National Research Council.

  19. Generic maximum likely scale selection

    DEFF Research Database (Denmark)

    Pedersen, Kim Steenstrup; Loog, Marco; Markussen, Bo

    2007-01-01

    in this work is on applying this selection principle under a Brownian image model. This image model provides a simple scale invariant prior for natural images and we provide illustrative examples of the behavior of our scale estimation on such images. In these illustrative examples, estimation is based......The fundamental problem of local scale selection is addressed by means of a novel principle, which is based on maximum likelihood estimation. The principle is generally applicable to a broad variety of image models and descriptors, and provides a generic scale estimation methodology. The focus...

  20. Extreme Maximum Land Surface Temperatures.

    Science.gov (United States)

    Garratt, J. R.

    1992-09-01

    There are numerous reports in the literature of observations of land surface temperatures. Some of these, almost all made in situ, reveal maximum values in the 50°-70°C range, with a few, made in desert regions, near 80°C. Consideration of a simplified form of the surface energy balance equation, utilizing likely upper values of absorbed shortwave flux (1000 W m2) and screen air temperature (55°C), that surface temperatures in the vicinity of 90°-100°C may occur for dry, darkish soils of low thermal conductivity (0.1-0.2 W m1 K1). Numerical simulations confirm this and suggest that temperature gradients in the first few centimeters of soil may reach 0.5°-1°C mm1 under these extreme conditions. The study bears upon the intrinsic interest of identifying extreme maximum temperatures and yields interesting information regarding the comfort zone of animals (including man).

  1. Averaging of nonlinearity-managed pulses

    International Nuclear Information System (INIS)

    Zharnitsky, Vadim; Pelinovsky, Dmitry

    2005-01-01

    We consider the nonlinear Schroedinger equation with the nonlinearity management which describes Bose-Einstein condensates under Feshbach resonance. By using an averaging theory, we derive the Hamiltonian averaged equation and compare it with other averaging methods developed for this problem. The averaged equation is used for analytical approximations of nonlinearity-managed solitons

  2. Intramyocellular lipid dependence on skeletal muscle fiber type and orientation characterized by diffusion tensor imaging and 1H-MRS

    Science.gov (United States)

    Valaparla, Sunil K.; Gao, Feng; Abdul-Ghani, Muhammad; Clarke, Geoffrey D.

    2014-03-01

    When muscle fibers are aligned with the B0 field, intramyocellular lipids (IMCL), important for providing energy during physical activity, can be resolved in proton magnetic resonance spectra (1H-MRS). Various muscles of the leg differ significantly in their proportion of fibers and angular distribution. This study determined the influence of muscle fiber type and orientation on IMCL using 1H-MRS and diffusion tensor imaging (DTI). Muscle fiber orientation relative to B0 was estimated by pennation angle (PA) measurements from DTI, providing orientation-specific extramyocellular lipid (EMCL) chemical shift data that were used for subject-specific IMCL quantification. Vastus lateralis (VL), tibialis anterior (TA) and soleus (SO) muscles of 6 healthy subjects (21-40 yrs) were studied on a Siemens 3T MRI system with a flex 4-channel coil. 1H-MRS were acquired using stimulated echo acquisition mode (STEAM, TR=3s, TE=270ms). DTI was performed using single shot EPI (b=600s/mm2, 30 directions, TR=4.5s, TE=82ms, and ten×5mm slices) with center slice indexed to the MRS voxel. The average PA's measured from ROI analysis of primary eigenvectors were PA=19.46+/-5.43 for unipennate VL, 15.65+/-3.73 for multipennate SO, and 7.04+/-3.34 for bipennate TA. Chemical shift (CS) was calculated using [3cos2θ-1] dependence: 0.17+/-0.02 for VL, 0.18+/-0.01 for SO and 0.19+/-0.004 ppm for TA. IMCL-CH2 concentrations from spectral analysis were 12.77+/-6.3 for VL, 3.07+/-1.63 for SO and 0.27+/-0.08 mmol/kg ww for TA. Small PA's were measured in TA and large CS with clear separation between EMCL and IMCL peaks were observed. Larger variations in PA were measured VL and SO resulting in an increased overlap of the EMCL on IMCL peaks.

  3. Untangle soil-water-mucilage interactions: 1H NMR Relaxometry is lifting the veil

    Science.gov (United States)

    Brax, Mathilde; Buchmann, Christian; Schaumann, Gabriele Ellen

    2017-04-01

    Mucilage is mainly produced at the root tips and has a high water holding capacity derived from highly hydrophilic gel-forming substances. The objective of the MUCILAGE project is to understand the mechanistic role of mucilage for the regulation of water supply for plants. Our subproject investigates the chemical and physical properties of mucilage as pure gel and mixed with soil. 1H-NMR Relaxometry and PFG NMR represent non-intrusive powerful methods for soil scientific research by allowing quantification of the water distribution as well as monitoring of the water mobility in soil pores and gel phases.Relaxation of gel water differs from the one of pure water due to additional interactions with the gel matrix. Mucilage in soil leads to a hierarchical pore structure, consisting of the polymeric biohydrogel network surrounded by the surface of soil particles. The two types of relaxation rates 1/T1 and 1/T2 measured with 1H-NMR relaxometry refer to different relaxation mechanisms of water, while PFG-NMR measures the water self-diffusion coefficient. The objective of our study is to distinguish in situ water in gel from pore water in a simplified soil system, and to determine how the "gel effect" affects both relaxation rates and the water self-diffusion coefficient in porous systems. We demonstrate how the mucilage concentration and the soil solution alter the properties of water in the respective gel phases and pore systems in model soils. To distinguish gel-inherent processes from classical processes, we investigated the variations of the water mobility in pure chia mucilage under different conditions by using 1H-NMR relaxometry and PFG NMR. Using model soils, the signals coming from pore water and gel water were differentiated. We combined the equations describing 1H-NMR relaxation in porous systems and our experimental results, to explain how the presence of gel in soil affects 1H-NMR relaxation. Out of this knowledge we propose a method, which determines in

  4. Synthesis and Electrical and Gas Sensing Properties of Some 5-(Quinolinylmethylene-2-thioxodihydropyrimidine-4,6(1H,5H-dione and 5-(Quinolinylmethylenepyrimidine-2,4,6(1H,3H,5H-trione Derivatives

    Directory of Open Access Journals (Sweden)

    H. Kerim Beker

    2013-01-01

    Full Text Available Eight new 5-(quinolinylmethylenebarbituric acid derivatives were synthesized by the reaction of 1,3-dimethylbarbituric acid and 1,3-diethyl-2-thiobarbituric acid with quinoline-4-carboxaldehydes and several quinoline-2-carboxaldehydes via Knoevenagel condensation. The novel compounds were characterized by 1H NMR, 13C NMR, mass, IR, and UV-visible spectral data and elemental analyses. d.c. and a.c. conduction properties of the compounds were investigated in the frequency range of 40–105 Hz and temperature range 295–440 K. The d.c. results showed an activated conductivity dependence on temperature for all films. Obtained data reveal that a.c. conductivity obeys the relation and exponent is found to decrease by increasing temperature. The analysis of the a.c. conduction data showed that the CBH model is the dominant conduction mechanism for the electron transport in the films. Gas sensing properties of the films for the volatile organic compounds (VOCs were also investigated in the same temperature range. Maximum sensitivity to VOCs was observed at around 360 K for compound 6.

  5. {sup 1}H-MR-spectroscopic imaging in patients with Alzheimer`s disease; {sup 1}H-MR-spektroskopische Bildgebung bei Patienten mit klinisch gesichertem Morbus Alzheimer

    Energy Technology Data Exchange (ETDEWEB)

    Block, W [Radiogische Klinik der Univ. Bonn (Germany); Traeber, F [Radiogische Klinik der Univ. Bonn (Germany); Kuhl, C K [Radiogische Klinik der Univ. Bonn (Germany); Fric, M [Psychiatrische Universitaetsklinik, Bonn (Germany); Keller, E [Radiogische Klinik der Univ. Bonn (Germany); Lamerichs, R [Philips Medical Systems, Best (Netherlands); Rink, H [Radiogische Klinik der Univ. Bonn (Germany); Moeller, H J [Psychiatrische Universitaetsklinik, Bonn (Germany); Schild, H H [Radiogische Klinik der Univ. Bonn (Germany)

    1995-09-01

    To detect regional differences in accompanying metabolic changes, {sup 1}H-Magnetic Resonance Spectroscopic Imaging was performed in 16 patients with Alzheimer`s disease (AD); the clinical diagnosis was based upon DSM-III-R and NINCDS-ADRDA guidelines. In the hippocampal region metabolic maps of the local distribution of N-acetylaspartate (NAA), choline (Cho), creatine compounds (P(Cr)) and lactate were determined. Ratios of Cho/NAA, (P)Cr/NAA and Cho/(P)Cr calculated from selected hippocampal spectra were compared to those from healthy volunteers (n=17). AD patients demonstrated an increase of Cho/NAA and (P)Cr/NAA ratios caused by increased choline compounds and decreased NAA. These alterations were observed in 11/12 cases in the hippocampal and in 7/12 in the temporo-occipital region. Hippocampal Cho/NAA ratios (0.56{+-}0.19) were significantly elevated compared with controls. The observed elevation of choline compounds in the hippocampus supports the hypothesis that alterations in the cholinergic system play an important role in Alzheimer`s disease. The observed reduction of NAA is due to neuronal degeneration. (orig./MG) [Deutsch] Zur Darstellung von regionalen metabolischen Veraenderungen bei Morbus Alzheimer wurden mit dem Verfahren des {sup 1}H-Magnetic-Resonance-Spectroscopic-Imaging 16 Patienten untersucht, deren Diagnose klinisch entsprechend DSM-III-R- und NINCDS-ADRDA-Kriterien gestellt wurde. In Hoehe des Hippocampus wurden transaxiale ``Metabolitenkarten`` der regionalen Verteilung von N-Acetyl-Aspartat (NAA), cholinhaltiger Verbindungen (Cho), Gesamtkreatin (P(Cr)) und Laktat erstellt. Zur Quantifizierung der Unterschiede zum Normalkollektiv (n=17) wurden die Metabolitenquotienten Cho/NAA, (P)Cr/NAA und Cho/(P)Cr, insbesondere aus der Hippocampusregion, ermittelt. Das Krankheitsbild des M. Alzheimer stellte sich durch eine Erhoehung der Quotienten Cho/NAA und Cho/(P)Cr dar, wobei neben einer Cholinerhoehung die Reduktion des Neurotransmitters NAA

  6. 1H NMR spectra of N-methyl-4-tolyl-1-(4-bromonaphthylamine and N-phenyl-1-(4-bromonaphthylamine: a combined experimental and theoretical study

    Directory of Open Access Journals (Sweden)

    Sergiy I. Okovytyy

    2014-03-01

    Full Text Available Theoretical investigations of the conformational properties and 1H NMR chemical shifts for N-methyl-4-tolyl-1-(4-bromonaphthylamine and N-phenyl-1-(4-bromonaphthylamine are reported. The calculations were performed at the DFT level (PBE1PBE functional using magnetically consistent 6-31G## and STO##-3Gmag basis sets. Conformational properties of the amines were studied using potential energy surface scanning. Chemical shifts were calculated using the GIAO and CSGT methods and averaged in proportion to the population of the corresponding conformations. Solvent effects (CDCl3 were accounted via PCM method. The obtained results allowed to assign the 1H NMR signals for the naphthalene moiety, which could not be done based on the experimental data alone.

  7. Maximum vehicle cabin temperatures under different meteorological conditions

    Science.gov (United States)

    Grundstein, Andrew; Meentemeyer, Vernon; Dowd, John

    2009-05-01

    A variety of studies have documented the dangerously high temperatures that may occur within the passenger compartment (cabin) of cars under clear sky conditions, even at relatively low ambient air temperatures. Our study, however, is the first to examine cabin temperatures under variable weather conditions. It uses a unique maximum vehicle cabin temperature dataset in conjunction with directly comparable ambient air temperature, solar radiation, and cloud cover data collected from April through August 2007 in Athens, GA. Maximum cabin temperatures, ranging from 41-76°C, varied considerably depending on the weather conditions and the time of year. Clear days had the highest cabin temperatures, with average values of 68°C in the summer and 61°C in the spring. Cloudy days in both the spring and summer were on average approximately 10°C cooler. Our findings indicate that even on cloudy days with lower ambient air temperatures, vehicle cabin temperatures may reach deadly levels. Additionally, two predictive models of maximum daily vehicle cabin temperatures were developed using commonly available meteorological data. One model uses maximum ambient air temperature and average daily solar radiation while the other uses cloud cover percentage as a surrogate for solar radiation. From these models, two maximum vehicle cabin temperature indices were developed to assess the level of danger. The models and indices may be useful for forecasting hazardous conditions, promoting public awareness, and to estimate past cabin temperatures for use in forensic analyses.

  8. Efficient dipolar double quantum filtering under magic angle spinning without a (1)H decoupling field.

    Science.gov (United States)

    Courtney, Joseph M; Rienstra, Chad M

    2016-08-01

    We present a systematic study of dipolar double quantum (DQ) filtering in (13)C-labeled organic solids over a range of magic-angle spinning rates, using the SPC-n recoupling sequence element with a range of n symmetry values from 3 to 11. We find that efficient recoupling can be achieved for values n⩾7, provided that the (13)C nutation frequency is on the order of 100kHz or greater. The decoupling-field dependence was investigated and explicit heteronuclear decoupling interference conditions identified. The major determinant of DQ filtering efficiency is the decoupling interference between (13)C and (1)H fields. For (13)C nutation frequencies greater than 75kHz, optimal performance is observed without an applied (1)H field. At spinning rates exceeding 20kHz, symmetry conditions as low as n=3 were found to perform adequately. Copyright © 2016 Elsevier Inc. All rights reserved.

  9. Lead optimization of 3-carboxyl-4(1H)-quinolones to deliver orally bioavailable antimalarials.

    Science.gov (United States)

    Zhang, Yiqun; Clark, Julie A; Connelly, Michele C; Zhu, Fangyi; Min, Jaeki; Guiguemde, W Armand; Pradhan, Anupam; Iyer, Lalitha; Furimsky, Anna; Gow, Jason; Parman, Toufan; El Mazouni, Farah; Phillips, Margaret A; Kyle, Dennis E; Mirsalis, Jon; Guy, R Kiplin

    2012-05-10

    Malaria is a protozoal parasitic disease that is widespread in tropical and subtropical regions of Africa, Asia, and the Americas and causes more than 800,000 deaths per year. The continuing emergence of multidrug-resistant Plasmodium falciparum drives the ongoing need for the development of new and effective antimalarial drugs. Our previous work has explored the preliminary structural optimization of 4(1H)-quinolone ester derivatives, a new series of antimalarials related to the endochins. Herein, we report the lead optimization of 4(1H)-quinolones with a focus on improving both antimalarial potency and bioavailability. These studies led to the development of orally efficacious antimalarials including quinolone analogue 20g, a promising candidate for further optimization.

  10. Comparative 1H NMR-based metabonomic analysis of HIV-1 sera

    International Nuclear Information System (INIS)

    Philippeos, C.; Steffens, F. E.; Meyer, D.

    2009-01-01

    1 H NMR spectroscopy of sera from HIV-1 infected and uninfected individuals was performed on 300 and 600 MHz instruments. The resultant spectra were automatically data reduced to 90 and 180 integral segments of equal length. Analysis of variance identified significant differences between the sample groups, especially for the samples analyzed on 600 MHz and reduced to fewer segments. Linear discriminant analysis correctly classified 100% of the samples analyzed on the 300 MHz NMR (reduced to 180 segments); an increase in instrument sensitivity resulted in lower percentages of correctly classified samples. Multinomial logistic regression (MLR) resulted in 100% correct classification of all samples from both instruments. Thus 1 H-NMR metabonomics on either instrument distinguishes HIV-positive individuals using or not using anti retroviral therapy, but the sensitivity of the instrument impacts on data reduction. Furthermore, MLR is a novel multivariate statistical technique for improved classification of biological data analyzed in NMR

  11. Comparative {sup 1}H NMR-based metabonomic analysis of HIV-1 sera

    Energy Technology Data Exchange (ETDEWEB)

    Philippeos, C. [University of Johannesburg, Department of Biochemistry (South Africa); Steffens, F. E. [University of Pretoria, Department of Statistics (South Africa); Meyer, D. [University of Pretoria, Department of Biochemistry (South Africa)], E-mail: debra.meyer@up.ac.za

    2009-07-15

    {sup 1}H NMR spectroscopy of sera from HIV-1 infected and uninfected individuals was performed on 300 and 600 MHz instruments. The resultant spectra were automatically data reduced to 90 and 180 integral segments of equal length. Analysis of variance identified significant differences between the sample groups, especially for the samples analyzed on 600 MHz and reduced to fewer segments. Linear discriminant analysis correctly classified 100% of the samples analyzed on the 300 MHz NMR (reduced to 180 segments); an increase in instrument sensitivity resulted in lower percentages of correctly classified samples. Multinomial logistic regression (MLR) resulted in 100% correct classification of all samples from both instruments. Thus {sup 1}H-NMR metabonomics on either instrument distinguishes HIV-positive individuals using or not using anti retroviral therapy, but the sensitivity of the instrument impacts on data reduction. Furthermore, MLR is a novel multivariate statistical technique for improved classification of biological data analyzed in NMR.

  12. Study on 1H-NMR fingerprinting of Rhodiolae Crenulatae Radix et Rhizoma.

    Science.gov (United States)

    Wen, Shi-yuan; Zhou, Jiang-tao; Chen, Yan-yan; Ding, Li-qin; Jiang, Miao-miao

    2015-07-01

    Nuclear magnetic resonance (1H-NMR) fingerprint of Rhodiola rosea medicinal materials was established, and used to distinguish the quality of raw materials from different sources. Pulse sequence for water peak inhibition was employed to acquire 1H-NMR spectra with the temperature at 298 K and spectrometer frequency of 400.13 MHz. Through subsection integral method, the obtained NMR data was subjected to similarity analysis and principal component analysis (PCA). 10 batches raw materials of Rhodiola rosea from different origins were successfully distinguished by PCA. The statistical results indicated that rhodiola glucoside, butyl alcohol, maleic acid and alanine were the main differential ingredients. This method provides an auxiliary method of Chinese quality approach to evaluate the quality of Rhodiola crenulata without using natural reference substances.

  13. Evaluation of saffron (Crocus sativus L.) adulteration with plant adulterants by (1)H NMR metabolite fingerprinting.

    Science.gov (United States)

    Petrakis, Eleftherios A; Cagliani, Laura R; Polissiou, Moschos G; Consonni, Roberto

    2015-04-15

    In the present work, a preliminary study for the detection of adulterated saffron and the identification of the adulterant used by means of (1)H NMR and chemometrics is reported. Authentic Greek saffron and four typical plant-derived materials utilised as bulking agents in saffron, i.e., Crocus sativus stamens, safflower, turmeric, and gardenia were investigated. A two-step approach, relied on the application of both OPLS-DA and O2PLS-DA models to the (1)H NMR data, was adopted to perform authentication and prediction of authentic and adulterated saffron. Taking into account the deficiency of established methodologies to detect saffron adulteration with plant adulterants, the method developed resulted reliable in assessing the type of adulteration and could be viable for dealing with extensive saffron frauds at a minimum level of 20% (w/w). Copyright © 2014 Elsevier Ltd. All rights reserved.

  14. Photochemical generation and 1H NMR detection of alkyl allene oxides in solution

    International Nuclear Information System (INIS)

    Breen, L.E.; Schepp, N.P.; Tan, C.-H.E.

    2005-01-01

    Irradiation of substituted 5-alkyl-4,5-epoxyvalerophenones leads to the formation of alkyl allene oxides that, in some cases, are sufficiently long-lived to be detected at room temperature by 1 H NMR spectroscopy. Absolute lifetime measurements show that the size of the alkyl group has a significant influence on the reactivity of the allene oxide, with tert-butyl allene oxide having a lifetime of 24 h in CD 3 CN at room temperature that is considerably longer than the 1.5 h lifetime of the ethyl allene oxide. The allene oxides react rapidly with water to give α-hydroxyketones. The mechanism involves nucleophilic attack to the epoxide carbon to give an enol, which can also be detected as an intermediate by 1 H NMR spectroscopy. (author)

  15. Discrimination of sugarcane according to cultivar by 1H NMR and chemometric analyses

    Energy Technology Data Exchange (ETDEWEB)

    Alves Filho, Elenilson G.; Silva, Lorena M.A.; Choze, Rafael; Liao, Luciano M. [Laboratorio de Ressonancia Magnetica Nuclear, Instituto de Quimica, Universidade Federal de Goias (UFG), Goiania, GO (Brazil); Honda, Neli K.; Alcantara, Glaucia B. [Departamento de Quimica, Universidade Federal de Mato Grosso do Sul (UFMS), Campo Grande, MS (Brazil)

    2012-07-01

    Several technologies for the development of new sugarcane cultivars have mainly focused on the increase in productivity and greater disease resistance. Sugarcane cultivars are usually identified by the organography of the leaves and stems, the analysis of peroxidase and esterase isoenzyme activities and the total soluble protein as well as soluble solid content. Nuclear magnetic resonance (NMR) associated with chemometric analysis has proven to be a valuable tool for cultivar assessment. Thus, this article describes the potential of chemometric analysis applied to 1H high resolution magic angle spinning (HRMAS) and NMR in solution for the investigation of sugarcane cultivars. For this purpose, leaves from eight different cultivars of sugarcane were investigated by {sup 1}H NMR spectroscopy in combination with chemometric analysis. The approach shows to be a useful tool for the distinction and classification of different sugarcane cultivars as well as to access the differences on its chemical composition. (author)

  16. The morphology of C–S–H: Lessons from {sup 1}H nuclear magnetic resonance relaxometry

    Energy Technology Data Exchange (ETDEWEB)

    Valori, A. [Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); McDonald, P.J., E-mail: p.mcdonald@surrey.ac.uk [Department of Physics, University of Surrey, Guildford, Surrey GU2 7XH (United Kingdom); Scrivener, K.L. [Laboratory of Construction Materials, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne (Switzerland)

    2013-07-15

    {sup 1}H nuclear magnetic resonance has been applied to cement pastes, and in particular calcium silicate hydrate (C–S–H), for the characterisation of porosity and pore water interactions for over three decades. However, there is now renewed interest in the method, given that it has been shown to be non-invasive, non-destructive and fully quantitative. It is possible to make measurements of pore size distribution, specific surface area, C–S–H density and water fraction and water dynamics over 6 orders of magnitude from nano- to milli-seconds. This information comes in easily applied experiments that are increasingly well understood, on widely available equipment. This contribution describes the basic experiments for a cement audience new to the field and reviews three decades of work. It concludes with a summary of the current state of understanding of cement pore morphology from the perspective of {sup 1}H NMR.

  17. Fluorescence tuning of 2-(1H-Benzimidazol-2-yl)phenol-ESIPT process

    International Nuclear Information System (INIS)

    Prakash, S.M.; Jayamoorthy, K.; Srinivasan, N.; Dhanalekshmi, K.I.

    2016-01-01

    Catalytic synthesis of potential chemosensor 2-(1H-Benzimidazol-2-yl)phenol (HBYP) has been prepared by three components cyclization reaction. It can behaves as a selective fluorescent sensor for the detection of Fe 3+ metal ion. HBYP has been characterized by 1 H NMR, 13 C NMR, mass spectral studies and elemental analysis. Single crystal XRD analysis has been carried out to confirm the structure of HBYP and it shows the imidazole ring is essentially planar and monoclinic crystal. Addition and increasing concentration of Fe 3+ ions into HBYP results dramatic fluorescence quenching. Other cations, including Ca 2+ , Co 2+ , Ni 2+ , Cd 2+ , Pb 2+ , Zn 2+ and Mg 2+ had little influence in the fluorescence intensity. Surprisingly reversible fluorescence enhancement has been observed with the addition of H 3 PO 4 due to the deactivation of iron complex.

  18. Tritiated-water detection with a 2D(γ,n)1H monitor

    International Nuclear Information System (INIS)

    Winn, W.G.; Baumann, N.P.

    Tritiated process water is monitored by detecting the D 2 O component via the 2 D(γ,n) 1 H reaction. A probe containing a 1 to 7 mCi 24 Na (15 h) γ-source and six 3 He neutron detectors produces and monitors the 2 D(γ,n) 1 H reaction. A variety of probe configurations were examined for D 2 O detection sensitivity. The corresponding detection limits range from 6 to 280 μL for D 2 O droplets and 1 to 13 μL/cm for D 2 O streams, when 10-minute neutron counting with a 1 mCi γ-source is used. Results from two field applications illustrate the utility of the monitor

  19. Utilization of 1H NMR in the determination of absolute configuration of alcohols

    International Nuclear Information System (INIS)

    Barreiros, Marizeth L.; David, Jorge M.; David, Juceni P. . E-juceni@ufba.br

    2005-01-01

    This review reports the determination of absolute configuration of primary and secondary alcohols by 1 H NMR spectroscopy, using the Mosher method. This method consists in the derivatization of an alcohol possessing unknown absolute configuration with one or both enantiomers of an auxiliary reagent. The resulting diastereoisomer spectra are registered and compared, and the chemical shift differences (Δδ R,S = δ R - δ S ) are measured. The determination of the absolute configuration of the alcohol molecule is based on the correlation between its chiral center and the auxiliary reagent's chiral center. Therefore, the determination of the absolute configuration depends on aromatic ring shielding effects on the substituents of the alcohol as evidenced by the 1 H NMR spectrum. (author)

  20. System for memorizing maximum values

    Science.gov (United States)

    Bozeman, Richard J., Jr.

    1992-08-01

    The invention discloses a system capable of memorizing maximum sensed values. The system includes conditioning circuitry which receives the analog output signal from a sensor transducer. The conditioning circuitry rectifies and filters the analog signal and provides an input signal to a digital driver, which may be either linear or logarithmic. The driver converts the analog signal to discrete digital values, which in turn triggers an output signal on one of a plurality of driver output lines n. The particular output lines selected is dependent on the converted digital value. A microfuse memory device connects across the driver output lines, with n segments. Each segment is associated with one driver output line, and includes a microfuse that is blown when a signal appears on the associated driver output line.

  1. Remarks on the maximum luminosity

    Science.gov (United States)

    Cardoso, Vitor; Ikeda, Taishi; Moore, Christopher J.; Yoo, Chul-Moon

    2018-04-01

    The quest for fundamental limitations on physical processes is old and venerable. Here, we investigate the maximum possible power, or luminosity, that any event can produce. We show, via full nonlinear simulations of Einstein's equations, that there exist initial conditions which give rise to arbitrarily large luminosities. However, the requirement that there is no past horizon in the spacetime seems to limit the luminosity to below the Planck value, LP=c5/G . Numerical relativity simulations of critical collapse yield the largest luminosities observed to date, ≈ 0.2 LP . We also present an analytic solution to the Einstein equations which seems to give an unboundedly large luminosity; this will guide future numerical efforts to investigate super-Planckian luminosities.

  2. Maximum mutual information regularized classification

    KAUST Repository

    Wang, Jim Jing-Yan

    2014-09-07

    In this paper, a novel pattern classification approach is proposed by regularizing the classifier learning to maximize mutual information between the classification response and the true class label. We argue that, with the learned classifier, the uncertainty of the true class label of a data sample should be reduced by knowing its classification response as much as possible. The reduced uncertainty is measured by the mutual information between the classification response and the true class label. To this end, when learning a linear classifier, we propose to maximize the mutual information between classification responses and true class labels of training samples, besides minimizing the classification error and reducing the classifier complexity. An objective function is constructed by modeling mutual information with entropy estimation, and it is optimized by a gradient descend method in an iterative algorithm. Experiments on two real world pattern classification problems show the significant improvements achieved by maximum mutual information regularization.

  3. Scintillation counter, maximum gamma aspect

    International Nuclear Information System (INIS)

    Thumim, A.D.

    1975-01-01

    A scintillation counter, particularly for counting gamma ray photons, includes a massive lead radiation shield surrounding a sample-receiving zone. The shield is disassembleable into a plurality of segments to allow facile installation and removal of a photomultiplier tube assembly, the segments being so constructed as to prevent straight-line access of external radiation through the shield into radiation-responsive areas. Provisions are made for accurately aligning the photomultiplier tube with respect to one or more sample-transmitting bores extending through the shield to the sample receiving zone. A sample elevator, used in transporting samples into the zone, is designed to provide a maximum gamma-receiving aspect to maximize the gamma detecting efficiency. (U.S.)

  4. Maximum mutual information regularized classification

    KAUST Repository

    Wang, Jim Jing-Yan; Wang, Yi; Zhao, Shiguang; Gao, Xin

    2014-01-01

    In this paper, a novel pattern classification approach is proposed by regularizing the classifier learning to maximize mutual information between the classification response and the true class label. We argue that, with the learned classifier, the uncertainty of the true class label of a data sample should be reduced by knowing its classification response as much as possible. The reduced uncertainty is measured by the mutual information between the classification response and the true class label. To this end, when learning a linear classifier, we propose to maximize the mutual information between classification responses and true class labels of training samples, besides minimizing the classification error and reducing the classifier complexity. An objective function is constructed by modeling mutual information with entropy estimation, and it is optimized by a gradient descend method in an iterative algorithm. Experiments on two real world pattern classification problems show the significant improvements achieved by maximum mutual information regularization.

  5. Evaluation of the internal structure of articular cartilage in terms of 1H-NMR relaxation behavior

    International Nuclear Information System (INIS)

    Matsuo, Takeshi

    2000-01-01

    The structural characteristics of articular cartilage were analyzed using 1 H-longitudinal (T 1 ) and transverse (T 2 ) relaxation times as measured by fast-inversion-recovery and multi-spin-echo magnetic resonance imaging (MRI). Pairs of cartilage-bone plugs from weight bearing and non-weight bearing regions were dissected from 15 medial femoral condyles and were subjected to NMR measurements with and without static loads (0.15-1.0 MPa). The T 1 of the cartilage with no load showed a maximum value just beneath the articular surface and this value decreased gradually towards the deeper zones. The T 2 of the same cartilage showed a maximum value at, or just beneath, the articular surface, decreased rapidly towards the intermediate zone yet increased again in the deepest zone. The increase of T 2 in the deepest zone was more greatly pronounced in the weight bearing region than in the non-weight bearing region. These layer-dependent differences in the T 1 and T 2 could account for the laminar appearance of the articular cartilage in the MR images. Under static loads, the decrease of T 1 in the transitional zone (from just beneath the articular surface to the intermediate zone) was significant. Because T 1 has a positive correlation with the water content, this decrease in T 1 may signify that the largest water loss occurs in the transitional zone. These findings suggest that the transitional zone might attenuate mechanical stress in the joint, and the expressed water from the cartilage could substantially contribute to the lubrication of the joint. (author)

  6. Bounds on Average Time Complexity of Decision Trees

    KAUST Repository

    Chikalov, Igor

    2011-01-01

    In this chapter, bounds on the average depth and the average weighted depth of decision trees are considered. Similar problems are studied in search theory [1], coding theory [77], design and analysis of algorithms (e.g., sorting) [38]. For any diagnostic problem, the minimum average depth of decision tree is bounded from below by the entropy of probability distribution (with a multiplier 1/log2 k for a problem over a k-valued information system). Among diagnostic problems, the problems with a complete set of attributes have the lowest minimum average depth of decision trees (e.g, the problem of building optimal prefix code [1] and a blood test study in assumption that exactly one patient is ill [23]). For such problems, the minimum average depth of decision tree exceeds the lower bound by at most one. The minimum average depth reaches the maximum on the problems in which each attribute is "indispensable" [44] (e.g., a diagnostic problem with n attributes and kn pairwise different rows in the decision table and the problem of implementing the modulo 2 summation function). These problems have the minimum average depth of decision tree equal to the number of attributes in the problem description. © Springer-Verlag Berlin Heidelberg 2011.

  7. Metabolic profiling of human lung cancer blood plasma using 1H NMR spectroscopy

    Science.gov (United States)

    Kokova, Daria; Dementeva, Natalia; Kotelnikov, Oleg; Ponomaryova, Anastasia; Cherdyntseva, Nadezhda; Kzhyshkowska, Juliya

    2017-11-01

    Lung cancer (both small cell and non-small cell) is the second most common cancer in both men and women. The article represents results of evaluating of the plasma metabolic profiles of 100 lung cancer patients and 100 controls to investigate significant metabolites using 400 MHz 1H NMR spectrometer. The results of multivariate statistical analysis show that a medium-field NMR spectrometer can obtain the data which are already sufficient for clinical metabolomics.

  8. MR diffusion imaging and 1H spectroscopy in a child with medulloblastoma: A case report

    Energy Technology Data Exchange (ETDEWEB)

    Wilke, M. [Max-Planck-Institute of Psychiatry, Muenchen (Germany). NMR Study Group; Eidenschink, A.; Mueller-Weihrich, S. [Technical Univ. of Muenchen, (Germany). Childrens' Hospital; Auer, D.P. [Max-Planck-Institute of Psychiatry, Muenchen (Germany). NMR Study Group

    2000-01-01

    We report on a child with a metastasising medulloblastoma which was assessed by MR diffusion imaging and 1H MR spectroscopy (MRS). Reduced mean apparent diffusion coefficients and a high amount of taurine could be demonstrated. This is the first reported case of high taurine in medulloblastoma in vivo and confirms earlier in vitro findings. It is suggested that the changes on diffusion imaging, possibly reflecting the small-cell histology of the tumour and high taurine in MRS, are indicative of medulloblastoma.

  9. Characterisation of human embryonic stem cells conditioning media by 1H-nuclear magnetic resonance spectroscopy.

    Directory of Open Access Journals (Sweden)

    David A MacIntyre

    Full Text Available BACKGROUND: Cell culture media conditioned by human foreskin fibroblasts (HFFs provide a complex supplement of protein and metabolic factors that support in vitro proliferation of human embryonic stem cells (hESCs. However, the conditioning process is variable with different media batches often exhibiting differing capacities to maintain hESCs in culture. While recent studies have examined the protein complement of conditioned culture media, detailed information regarding the metabolic component of this media is lacking. METHODOLOGY/PRINCIPAL FINDINGS: Using a (1H-Nuclear Magnetic Resonance ((1H-NMR metabonomics approach, 32 metabolites and small compounds were identified and quantified in media conditioned by passage 11 HFFs (CMp11. A number of metabolites were secreted by HFFs with significantly higher concentration of lactate, alanine, and formate detected in CMp11 compared to non-conditioned media. In contrast, levels of tryptophan, folate and niacinamide were depleted in CMp11 indicating the utilisation of these metabolites by HFFs. Multivariate statistical analysis of the (1H-NMR data revealed marked age-related differences in the metabolic profile of CMp11 collected from HFFs every 24 h over 72 h. Additionally, the metabolic profile of CMp11 was altered following freezing at -20°C for 2 weeks. CM derived from passage 18 HFFs (CMp18 was found to be ineffective at supporting hESCs in an undifferentiated state beyond 5 days culture. Multivariate statistical comparison of CMp11 and CMp18 metabolic profiles enabled rapid and clear discrimination between the two media with CMp18 containing lower concentrations of lactate and alanine as well as higher concentrations of glucose and glutamine. CONCLUSIONS/SIGNIFICANCE: (1H-NMR-based metabonomics offers a rapid and accurate method of characterising hESC conditioning media and is a valuable tool for monitoring, controlling and optimising hESC culture media preparation.

  10. Photooxidative cleavage of 4(1H)-quinolinones to 2-acylaminobenzoic acids and derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Staskun, B. (University of the Witwatersrand, Johannesburg (South Africa). Dept. of Chemistry); Foote, C.S. (California Univ., Los Angeles (USA). Dept. of Chemistry)

    1984-12-01

    4(1H)-Quinolinones undergo oxidative cleavage to afford the corresponding 2-acylaminobenzoic acids when subjected to dye-sensitized photooxygenation in methanol-aqueous sodium hydroxide solution. The derived 2-aminobenzoic acid was the predominant product in certain instances. The reaction, with singlet oxygen suggested as the active species, provides an alternative methodology for access to nuclear- substituted anthranilic acids and derivatives.

  11. Applications of 1H-NMR relaxometry in experimental liver studies

    International Nuclear Information System (INIS)

    Holzmueller, P.

    1992-01-01

    Purpose of this study was to investigate applications of proton nuclear magnetic resonance ( 1 H-NMR) relaxometry in experimental medicine. Relaxometry was performed by measurements of spin-lattice (T 1 ) and spin-spin (T 2 ) relaxation time parameters on liver biopsies up to four hours after biopsy excision. Variations of relaxation times due to species and strain, different sample handling and different liver damage models, ethionine fatty liver and paracetamol liver necrosis, were investigated. Cell integrity effects were studied on homogenized liver samples. Relaxation time parameters, especially 'main' components T 1A and T 2A of biexponential model fit, were identified to react very sensitive after tissue damages as well as to cell viability. Thus, investigation of stored liver grafts was performed in order to evaluate the possibility of a rapid liver graft viability testing method for human liver transplantation surgery by 1 H-NMR relaxometry. Another series of measurements was performed to investigate the applicability of isoflurane anesthesia for in vivo NMR experiments. This study proved the good appropriateness of isoflurane for that purpose provided that physiological monitoring and individual adjustment of anesthesia are performed. In these investigations it could be revealed that mainly T 1A and T 2A are influenced by tissue condition and that different information is inherent in these two parameters, with T 2A reflecting tissue viability and changes of tissue conditions very sensitively but rather unspecifically in respect to the damage applied. Based on these results the following future applications of 1 H-NMR relaxometry are suggested : (1) model investigations, (2) investigation of given pathologies, (3) investigation of basic requirements for in vivo NMR and (4) application in a liver graft viability testing protocol, which seems to be the most important future application of 1 H-NMR relaxometry in medicine. (author)

  12. Interaction of primaquine and chloroquine with ionic micelles: 1 H NMR and electronic absorption spectroscopy

    International Nuclear Information System (INIS)

    Perussi, Janice R.; Monte, Shirley C.; Imasato, Hidetake; Tabak, Marcel; Yushmanov, Victor E.

    1995-01-01

    The characteristic of binding of primaquine (PQ) and chloroquine (CQ) to micelles of surfactants with different charge of headgroups were studied by 1 H-NMR and optical absorption spectroscopy. Cetyltrimethylammonium (CTAC) was used as a cationic surfactant, sodium dodecylsulfate (SDS) as an anionic surfactant and N-hexadecyl-N, N-dimethyl-3-ammonio-1-propanesulfonate (HPS) as zwitterionic. The pK values and binding constants were estimated. (author)

  13. Mass of 11Li from the 1H(11Li,9Li)3H reaction

    International Nuclear Information System (INIS)

    Roger, T.; Savajols, H.; Mittig, W.; Caamano, M.; Roussel-Chomaz, P.; Tanihata, I.; Alcorta, M.; Bandyopadhyay, D.; Bieri, R.; Buchmann, L.; Davids, B.; Galinski, N.; Howell, D.; Mills, W.; Mythili, S.; Openshaw, R.; Padilla-Rodal, E.; Ruprecht, G.; Sheffer, G.; Shotter, A. C.

    2009-01-01

    The mass of 11 Li has been determined from Q-value measurements of the 1 H( 11 Li, 9 Li) 3 H reaction. The experiment was performed at TRIUMF laboratory with the GANIL active target MAYA. Energy-energy and angle-angle kinematics reconstruction give a Q value of 8.119(22) MeV for the reaction. The derived 11 Li two-neutron separation energy is S 2n =363(22) keV

  14. Synthesis and antileishmanial activity of new 1-Aryl-1H-Pyrazole-4- carboximidamides derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Mauricio S. dos; Gomes, Adriana O.; Bernardino, Alice M.R.; Souza, Marcos C. de, E-mail: alicerolim@globo.co [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Programa de Pos-Graduacao em Quimica Organica; Khan, Misbahul A. [The Islamia University of Bahawalpur (Pakistan). Chemistry Dept.; Brito, Monique A. de [Universidade Federal Fluminense (UFF), Niteroi, RJ (Brazil). Fac. de Farmacia. Lab. de Quimica Medicinal Computacional; Castro, Helena C.; Abreu, Paula A. [Universidade Federal Fluminense (LABioMol/GCM/UFF), Niteroi, RJ (Brazil). Inst. de Biologia. Lab. de Antibioticos, Bioquimica e Modelagem Molecular; Rodrigues, Carlos R. [Universidade Federal do Rio de Janeiro (ModMol/UFRJ), RJ (Brazil). Fac. de Farmacia. Lab. de Modelagem Molecular e QSAR; Leo, Rosa M.M. de; Leon, Leonor L.; Canto-Cavalheiro, Marilene M. [Fundacao Oswaldo Cruz (IOC/FIOCRUZ), Rio de Janeiro, RJ (Brazil). Instituto Oswaldo Cruz. Lab. de Bioquimica de Tripanosomatideos

    2011-07-01

    Chemotherapy for leishmaniasis, diseases caused by protozoa of the genus Leishmania, remains inefficient in several treatments. So there is a need to search for new drugs. In this work, we have synthesized 1-aryl-1H-pyrazole-4-carboximidamides derivatives and evaluated antileishmanial activities in vitro, as well as cytotoxic effects. Structure-activity relationship (SAR) studies were carried out with all the compounds of the series. Compound 2 showed an activity profile that can be improved through medicinal chemistry strategies. (author)

  15. 1H and 31P nuclear magnetic resonance spectroscopy of erythrocyte extracts in myotonic muscular dystrophy

    International Nuclear Information System (INIS)

    Gadoth, N.; Grinblat, J.; Tel Aviv Univ.; Shvo, H.; Navon, G.

    1984-01-01

    Extracts freshly prepared from erythrocytes of patients with myotonic muscular dystrophy, their unaffected siblings, and normal control subjects were examined with both 1 H and 31 P nuclear magnetic resonance spectroscopy. A moderate variability was found in the relative amounts of various nonphosphorylated compounds among patients and control subjects; however, no significant differences were found between the groups. As for the phosphorylated compounds, the sum of ADP+ATP was found significantly elevated in the myotonic muscular dystrophy patients

  16. Computer-aided structure elucidation Pt. 2. /sup 1/H-NMR data interpretation

    Energy Technology Data Exchange (ETDEWEB)

    Szalontai, G; Recsey, Zs; Csapo, Z [Nehezvegyipari Kutato Intezet, Veszprem (Hungary)

    1982-01-01

    A computerized /sup 1/H-NMR data interpretation system has been developed using the artificial intelligence approach. An attempt has been made to overcome the difficulties of interpreting higher order spin systems. Proton-containing functional groups are divided into subgroups according to their spectroscopic behaviour and the information they bear. Spin simulation is used to study the effect of substituents on the higher order splitting patterns. Illustrative examples are given.

  17. MR diffusion imaging and 1H spectroscopy in a child with medulloblastoma: A case report

    International Nuclear Information System (INIS)

    Wilke, M.; Eidenschink, A.; Mueller-Weihrich, S.; Auer, D.P.

    2000-01-01

    We report on a child with a metastasising medulloblastoma which was assessed by MR diffusion imaging and 1H MR spectroscopy (MRS). Reduced mean apparent diffusion coefficients and a high amount of taurine could be demonstrated. This is the first reported case of high taurine in medulloblastoma in vivo and confirms earlier in vitro findings. It is suggested that the changes on diffusion imaging, possibly reflecting the small-cell histology of the tumour and high taurine in MRS, are indicative of medulloblastoma

  18. Detection of Apoptosis and Necrosis in Normal Human Lung Cells Using 1H NMR Spectroscopy

    Science.gov (United States)

    Shih, Chwen-Ming; Ko, Wun-Chang; Yang, Liang-Yo; Lin, Chien-Ju; Wu, Jui-Sheng; Lo, Tsui-Yun; Wang, Shwu-Huey; Chen, Chien-Tsu

    2005-05-01

    This study aimed to detect apoptosis and necrosis in MRC-5, a normal human lung cell line, by using noninvasive proton nuclear magnetic resonance (1H NMR). Live MRC-5 cells were processed first for 1H NMR spectroscopy; subsequently their types and the percentage of cell death were assessed on a flow cytometer. Cadmium (Cd) and mercury (Hg) induced apoptosis and necrosis in MRC-5 cells, respectively, as revealed by phosphatidylserine externalization on a flow cytometer. The spectral intensity ratio of methylene (CH2) resonance (at 1.3 ppm) to methyl (CH3) resonance (at 0.9 ppm) was directly proportional to the percentage of apoptosis and strongly and positively correlated with PI staining after Cd treatment (r2 = 0.9868, P In contrast, this ratio only increased slightly within 2-h Hg treatment, and longer Hg exposure failed to produce further increase. Following 2-h Hg exposure, the spectral intensity of choline resonance (at 3.2 ppm) was abolished, but this phenomenon was absent in Cd-induced apoptosis. These findings together demonstrate that 1H NMR is a novel tool with a quantitative potential to distinguish apoptosis from necrosis as early as the onset of cell death in normal human lung cells.

  19. 1H-MR spectroscopy in anorexia nervosa. Reversible cerebral metabolic changes

    International Nuclear Information System (INIS)

    Moeckel, R.; Schlemmer, H.P.; Becker, G.; Koepke, J.; Georgi, M.; Gueckel, C.; Goepel, C.; Schmidt, M.; Hentschel, F.

    1999-01-01

    Purpose: By using localized 1 H-MR spectroscopy in the brain of patients with anorexia nervosa we wanted to verify our preliminary results and to look for a reversibility of the metabolic changes under therapy. Methods: In 22 patients and 17 healthy volunteers (11 follow-up examinations) single voxel 1 H-MR spectroscopy (TE=50 ms, TM=30 ms, TR=1500 ms, voxel (2 cm) 3 , acq.: 256) was used in two different localizations (thalamus and parieto-occipital region). The first examination of the patients was performed before therapy, the follow-up examination at the end of therapy. Results: In both regions of the brain we found a statistically significant elevation of the Cho/Cr-ratio in comparison to normal controls. The follow-up examinations revealed reversibility of the metabolic changes under successful therapy. Conclusion: 1 H-MR spectroscopy reveals metabolic changes in the brain of patients with anorexia nervosa, which are reversible under successful therapy. These metabolic changes can be conclusively explained using a biochemical model. (orig.) [de

  20. Anti-Toxoplasma Activity of 2-(Naphthalene-2-γlthiol-1H Indole.

    Directory of Open Access Journals (Sweden)

    Qasem Asgari

    2015-06-01

    Full Text Available This study was undertaken to evaluate the viability, infectivity and immunity of Toxoplasma gondii tachyzoites exposed to 2-(naphthalene-2-ylthio-1H-indole.Tachyzoites of RH strain were incubated in various concentrations of 2-(naphthalene-2-ylthio-1H-indole (25-800 μM for 1.5 hours. Then, they were stained by PI and analyzed by Fluorescence-activated cell sorting (FACS. To evaluate the infectivity, the tachyzoites exposed to the different concentrations of the compound were inoculated to 10 BALB/c mice groups. For Control, parasites exposed to DMSO (0.2% v/v were also intraperitoneally inoculated into two groups of mice. The immunity of the exposed tachyzoites was evaluated by inoculation of the naïve parasite to the survived mice.The LD50 of 2-(naphthalene-2-ylthio-1H-indole was 57 μmol. The longevity of mice was dose dependent. Five mice out of group 400μmol and 3 out of group 800μmol showed immunization to the parasite.Our findings demonstrated the toxoplasmocidal activity of the compound. The presence of a well-organized transporter mechanism for indole compounds within the parasite in conjunction with several effective mechanisms of these compounds on Toxoplasma viability would open a window for production of new drugs and vaccines.

  1. Discriminating binding and positioning of amphiphiles to lipid bilayers by {sup 1}H NMR

    Energy Technology Data Exchange (ETDEWEB)

    Evanics, F. [Department of Chemistry, University of Toronto, UTM, 3359 Mississauga Rd. North Mississauga, Ont., L5L 1C6 (Canada); Prosser, R.S. [Department of Chemistry, University of Toronto, UTM, 3359 Mississauga Rd. North Mississauga, Ont., L5L 1C6 (Canada)]. E-mail: sprosser@utm.utoronto.ca

    2005-04-04

    The binding and positioning in lipid bilayers of three well-known drugs--imipramine, nicotine, and caffeine--have been studied using {sup 1}H NMR. The membrane model system consisted of 'fast-tumbling' lipid bicelles, in which a bilayered lipid domain, composed of the unsaturated lipid, 1,2-dimyristelaidoyl-sn-glycero-3-phosphocholine (DMLPC) was surrounded by a rim of deuterated detergent-like lipids, consisting of 1,2-dihexanoyl-sn-glycero-3-phosphocholine (DHPC-d22). Binding and immersion depth information was obtained by three experiments. (1) {sup 1}H chemical shift perturbations, upon transfer of the amphiphiles from water to a bicelle mixture, were used to estimate regions of the amphiphiles that interact with the membrane. (2) Water contact to resolvable protons was measured through a Nuclear Overhauser Effect (NOE) between water and resolvable drug and lipid resonances. In the case of both lipids and membrane bound drugs, positive NOEs with large cross-relaxation rates were measured for most resonances originating from the membrane hydrophilic region, while negative NOEs were observed predominantly to resonances in the hydrophobic region of the membrane. (3) {sup 1}H NMR measurements of oxygen-induced (paramagnetic) spin-lattice relaxation rates, which are known to increase with membrane immersion depth, were used to corroborate conclusions based on chemical shift perturbations and water-ligand NOEs.

  2. Permissivity of the NCI-60 cancer cell lines to oncolytic Vaccinia Virus GLV-1h68

    International Nuclear Information System (INIS)

    Ascierto, Maria Libera; Bedognetti, Davide; Uccellini, Lorenzo; Rossano, Fabio; Ascierto, Paolo A; Stroncek, David F; Restifo, Nicholas P; Wang, Ena; Szalay, Aladar A; Marincola, Francesco M; Worschech, Andrea; Yu, Zhiya; Adams, Sharon; Reinboth, Jennifer; Chen, Nanhai G; Pos, Zoltan; Roychoudhuri, Rahul; Di Pasquale, Giovanni

    2011-01-01

    Oncolytic viral therapy represents an alternative therapeutic strategy for the treatment of cancer. We previously described GLV-1h68, a modified Vaccinia Virus with exclusive tropism for tumor cells, and we observed a cell line-specific relationship between the ability of GLV-1h68 to replicate in vitro and its ability to colonize and eliminate tumor in vivo. In the current study we surveyed the in vitro permissivity to GLV-1h68 replication of the NCI-60 panel of cell lines. Selected cell lines were also tested for permissivity to another Vaccinia Virus and a vesicular stomatitis virus (VSV) strain. In order to identify correlates of permissity to viral infection, we measured transcriptional profiles of the cell lines prior infection. We observed highly heterogeneous permissivity to VACV infection amongst the cell lines. The heterogeneity of permissivity was independent of tissue with the exception of B cell derivation. Cell lines were also tested for permissivity to another Vaccinia Virus and a vesicular stomatitis virus (VSV) strain and a significant correlation was found suggesting a common permissive phenotype. While no clear transcriptional pattern could be identified as predictor of permissivity to infection, some associations were observed suggesting multifactorial basis permissivity to viral infection. Our findings have implications for the design of oncolytic therapies for cancer and offer insights into the nature of permissivity of tumor cells to viral infection

  3. CACNA1H Mutations Are Associated With Different Forms of Primary Aldosteronism

    Directory of Open Access Journals (Sweden)

    Georgios Daniil

    2016-11-01

    Four different heterozygous germline CACNA1H variants were identified. A de novo Cav3.2 p.Met1549Ile variant was found in early onset PA and multiplex developmental disorder. Cav3.2 p.Ser196Leu and p.Pro2083Leu were found in two patients with FH, and p.Val1951Glu was identified in one patient with APA. Electrophysiological analysis of mutant Cav3.2 channels revealed significant changes in the Ca2+ current properties for all mutants, suggesting a gain of function phenotype. Transfections of mutant Cav3.2 in H295R-S2 cells led to increased aldosterone production and/or expression of genes coding for steroidogenic enzymes after K+ stimulation. Identification of CACNA1H mutations associated with early onset PA, FH, and APA suggests that CACNA1H might be a susceptibility gene predisposing to PA with different phenotypic presentations, opening new perspectives for genetic diagnosis and management of patients with PA.

  4. Fire-related post-traumatic stress disorder: brain 1H-MR spetroscopic findings

    International Nuclear Information System (INIS)

    Lim, Myung Kwan; Suh, Chang Hae; Kim, Hyung Jin; Kim, Sung Tae; Lee, Jeong Seop; Kang, Min Hee; Kim, Ji Hye; Lee, Jung Hee

    2003-01-01

    To investigate the MR imaging and 1 H-MR spectroscopic findings of acute fire-related post-traumatic stress disorder (PTSD). Sixteen patients (M:F=10:6; mean age, 16 years) with fire-related PTSD underwent MR imagine and 1 H-MR spectroscopy, and for control purposes, the procedures were repeated in eight age-matched normal volunteers. In all patients and controls, the regions of interest where data were acquired at MRS were the basal ganglia (BG), frontal periventricular white matter (FWM), and parietal periventricular white matter (PWM). In all patients with PTSD, MR images appeared normal. In contrast, MRS showed that in the BG, NAA/Cr ratios were significantly lower in patients than in volunteers. This decrease did not, however, show close correlation with the severity of the neuropsychiatric symptoms. In patients, neither NAA/Cr ratios in FWM nor PWM, nor Cho/Cr ratios in all three regions, were significantly different from those in the control group. Decreased NAA/Cr ratios in the BG, as seen at 1 H-MRS, might be an early sign of acute fire-related PTSD

  5. Fire-related post-traumatic stress disorder: brain {sup 1}H-MR spetroscopic findings

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Myung Kwan; Suh, Chang Hae; Kim, Hyung Jin; Kim, Sung Tae; Lee, Jeong Seop; Kang, Min Hee [Inha University Hospital College of Medicine, Incheon (Korea, Republic of); Kim, Ji Hye [Gachon Medical School, Incheon (Korea, Republic of); Lee, Jung Hee [National Institute of Neurologic Disorders and Stroke, Bethesda (United States)

    2003-06-01

    To investigate the MR imaging and {sup 1}H-MR spectroscopic findings of acute fire-related post-traumatic stress disorder (PTSD). Sixteen patients (M:F=10:6; mean age, 16 years) with fire-related PTSD underwent MR imagine and {sup 1}H-MR spectroscopy, and for control purposes, the procedures were repeated in eight age-matched normal volunteers. In all patients and controls, the regions of interest where data were acquired at MRS were the basal ganglia (BG), frontal periventricular white matter (FWM), and parietal periventricular white matter (PWM). In all patients with PTSD, MR images appeared normal. In contrast, MRS showed that in the BG, NAA/Cr ratios were significantly lower in patients than in volunteers. This decrease did not, however, show close correlation with the severity of the neuropsychiatric symptoms. In patients, neither NAA/Cr ratios in FWM nor PWM, nor Cho/Cr ratios in all three regions, were significantly different from those in the control group. Decreased NAA/Cr ratios in the BG, as seen at {sup 1}H-MRS, might be an early sign of acute fire-related PTSD.

  6. Quantitative 1H-NMR Spectroscopy for Profiling Primary Metabolites in Mulberry Leaves

    Directory of Open Access Journals (Sweden)

    Qianqian Liang

    2018-03-01

    Full Text Available The primary metabolites in aqueous extract of mulberry (Morus alba L. leaves were characterized by using proton nuclear magnetic resonance (1H-NMR spectroscopy. With the convenience of resonance assignment, GABA together with the other 10 primary metabolites was simultaneously identified and quantified in one 1H-NMR spectrum. In this study, external calibration curves for metabolites were employed to calculate the concentrations of interests. The proposed quantitative approach was demonstrated with good linearity (r2 ranged in the interval of 0.9965–0.9999, precision, repeatability, stability (RSD values in the ranges of 0.35–4.89%, 0.77–7.13% and 0.28–2.33%, respectively and accuracy (recovery rates from 89.2% to 118.5%. The established 1H-NMR method was then successfully applied to quantify 11 primary metabolites in mulberry leaves from different geographical regions within a rapid analysis time and a simple sample preparation procedure.

  7. Metabolite profiling of leek (Allium porrum L) cultivars by (1) H NMR and HPLC-MS.

    Science.gov (United States)

    Soininen, Tuula H; Jukarainen, Niko; Soininen, Pasi; Auriola, Seppo O K; Julkunen-Tiitto, Riitta; Oleszek, Wieslaw; Stochmal, Anna; Karjalainen, Reijo O; Vepsäläinen, Jouko J

    2014-01-01

    Leek (Allium ampeloprasum var. porrum) is consumed as a vegetable throughout the world. However, little is known about the metabolites of leek cultivars, especially those with potentially important beneficial properties for human health. We provide new information for the overall metabolite composition of several leek cultivars grown in Europe by using HPLC-MS and (1) H NMR. The use of a novel CTLS/NMR (constrained total-line-shape nuclear magnetic resonance) approach was found to be capable of reliable quantification, even with overlapping metabolite signals in the (1) H NMR of plant metabolites. Additionally, a new application for leek flavonoids was optimised for HPLC-MS. The total concentration of carbohydrates (glucose, fructose, kestose/nystose and sucrose) and nine amino acids varied by fourfold in leek juice from different cultivars, while the total concentrations of four organic acids were similar in all cultivars. All the quantified flavonols were kaempferol derivatives or quercetin derivatives and threefold differences in flavonol concentrations were detected between cultivars. In this study, various phytochemical profiles were determined for several leek cultivars by (1) H NMR spectroscopy with CTLS combined with HPLC-MS. The wide variation in bioactive compounds among commercial leek cultivars offers promising opportunities for breeders to raise the levels of important biochemical compounds in leek breeding lines, and also provides some objective measure for quality assurance for the leek industry. Copyright © 2014 John Wiley & Sons, Ltd.

  8. A comprehensive review of the 1H-MRS metabolite spectrum in autism spectrum disorder.

    Directory of Open Access Journals (Sweden)

    Talitha eFord

    2016-03-01

    Full Text Available Neuroimaging studies of neuropsychiatric behaviour biomarkers across spectrum disorders are typically based on diagnosis, thus failing to account for the heterogeneity of multi-dimensional spectrum disorders such as autism (ASD. Control group trait phenotypes are also seldom reported. Proton magnetic resonance spectroscopy (1H-MRS measures the abundance of neurochemicals such as neurotransmitters and metabolites and hence can probe disorder phenotypes at clinical and sub-clinical levels. This detailed review summarises and critiques the current 1H-MRS research in ASD. The literature reports reduced N-acetylaspartate (NAA, glutamate and glutamine (Glx, gamma-aminobutyric acid (GABA, creatine and choline, and increased glutamate for children with ASD. Adult studies are few and results are inconclusive. Overall, the literature has several limitations arising from differences in 1H-MRS methodology and sample demographics. We argue that more consistent methods and greater emphasis on phenotype studies will advance understanding of underlying cortical metabolite disturbance in ASD, and the detection, diagnosis and treatment of ASD and other multi-dimensional psychiatric disorders.

  9. IR, 1H NMR, mass, XRD and TGA/DTA investigations on the ciprofloxacin/iodine charge-transfer complex.

    Science.gov (United States)

    Refat, Moamen S; El-Hawary, W F; Moussa, Mohamed A A

    2011-05-01

    The charge-transfer complex (CTC) of ciprofloxacin drug (CIP) as a donor with iodine (I(2)) as a sigma acceptor has been studied spectrophotometrically in CHCl(3). At maximum absorption bands, the stoichiometry of CIP:iodine system was found to be 1:1 ratio according to molar ratio method. The essential spectroscopic data like formation constant (K(CT)), molar extinction coefficient (ɛ(CT)), standard free energy (ΔG°), oscillator strength (f), transition dipole moment (μ), resonance energy (R(N)) and ionization potential (I(D)) were estimated. The spectroscopic techniques such as IR, (1)H NMR, mass and UV-vis spectra and elemental analyses (CHN) as well as TG-DTG and DTA investigations were used to characterize the chelating behavior of CIP/iodine charge-transfer complex. The iodine CT interaction was associated with a presence of intermolecular hydrogen bond. The X-ray investigation was carried out to investigate the iodine doping in the synthetic CT complex. Copyright © 2011 Elsevier B.V. All rights reserved.

  10. Hippocampal volume MRI and 1H-MRS study in chronic alcohol dependent patients

    International Nuclear Information System (INIS)

    Miao Huanmin; Chen Jun; Zha Yunfei; Zhang Yu; Liu Changsheng; Pan Ewu

    2010-01-01

    Objective: To observe the changes of the bilateral hippocampal volume (BHV) and 1 H- MRS appearance of chronic alcohol dependent (CAD) patients and to provide quantitative information for the clinical diagnosis of CAD. Methods: The conventional MR imaging including three-dimensional fast spoiled gradient recalled echo (3D-FSPGR) and 1 H-MRS were performed on 16 patients with CAD (CAD group) and 18 cases of volunteer (control group). The BHV were measured in both groups and the standardized BHV in CAD group and control group were compared. 1 H-MRS metabolites including N-acetylaspartate (NAA), Choline compounds (Cho), Creatine (Cr), and myoinositol (mI) of the bilateral cephalic hippocampus were acquired. The ratios of Cho/Ci, Cho/NAA, NAA/Cr and mI/Ci within the bilateral cephalic hippocampus of the two groups were compared. The t test was used to compare the BHV and the ratios of 1 H-MRS in the bilateral cephalic hippocampus between the two groups. Results: In CAD group, the left and the right hippocampal volume were 1.881±0.292, 2.139±0.328 respectively while they were 2.106±0.245 and 2.267±0.271 respectively in the control group. The BHV had no significant difference between the left and the right in either the CAD group or the control group (t=0.232, 0.147 respectively, P>0.05). The BHV had no significant difference between the CAD group and control group (t=0.424, 0.131 respectively, P>0.05). The Cho/Cr and NAA/Cr in the right cephalic hippocampus of the CAD group were 1.225±0.210 and 1.145±0.034 respectively, while they were 1.429±0.286, 1.612±0.444 respectively in the control group (t=0.321, 0.408, P 1 H-MRS could potentially provide early diagnostic evidence for CAD patients before the onset of cerebral morphological changes. (authors)

  11. The imaging study on the value of 1H-MR spectroscopy in diffuse axonal injury

    International Nuclear Information System (INIS)

    Xia Haijian; Sun Xiaochuan; Tang Wenyuan; Zheng Lvping

    2007-01-01

    Objective: To investigate the value of 1 H-MRS in the diagnosis and prognosis of diffuse axonal injury (DAI). Methods: A prospective imaging study was performed in 63 patients with craniocerebral injury admitted from October 2002 to April 2004. Sixty-three patients were divided into DAI group (27 cases) and Non-DAI group (36 cases) according to the result of the MRI. Then, the ratio of NAA/Cr, Cho/Cr, mINs/Cr, and Glx/Cr at basal ganglia and genu and splenium of corpus callosum was quantified using 1 H-MRS and compared between DAI group and Non-DAI group. Twenty healthy persons were served as control group. The relation between 1 H-MRS indexes and period of primary unconciousness post-injury was analyzed. Results: The results of NAA/Cr and Cho/Cr at genu and splenium of corpus callosum and basal ganglia of control group were 1.19 ± 0.18, 1.21 ± 0.24; 1.89 ± 0.17, 1.84 ± 0.14; 1.57 ± 0.16, 1.85 ± 0.25, which of DAI group were 0.83 ± 0.24, 2.92 ± 0.78; 1.25 ± 0.35, 2.54 ± 0.42; 1.33 ± 0.17, 2.38 ± 0.44, and those of Non-DAI group were 1.11 ± 0.23, 1.61 ± 0.33; 1.61 ± 0.22, 1.93 ± 0.26; 1.49 ± 0.23, 1.89 ± 0.29. The differences between them were statistically significant (P 1 H-MRS is a noninvasive modality in vivo for assessing the metabolic status of the brain after TBI and can detect the changes of cellular and molecular pathophysiology. 1 H-MRS is beneficial to provide additional information for DAf diagnosis, which can be used to evaluate injury severity, predict prognosis and guide treatment. (authors)

  12. Improving the Performances of Poly(vinylphosphonic acid) by Compositing or Copolymerization with Poly(4-(α-methyl)vinyl-1H-1,2,3-triazole)

    International Nuclear Information System (INIS)

    Han, Shuaiyuan; Yue, Baohua; Yan, Liuming

    2014-01-01

    Graphical abstract: - Highlights: • Poly(4-(α-methyl)vinyl-1H-1,2,3-triazole) is synthesized • PVPA/PMVTri polymeric composite proton conducting membranes are prepared • The proton conductivity of PVPA is improved by compositing with PMVTri • The water resistance of PVPA is improved by compositing with PMVTri • The oxidative stability is greatly improved - Abstract: The poly(vinylphosphonic acid) (PVPA), poly(4-(α-methyl)vinyl-1H-1,2,3-triazole) (PMVTri), and poly(VPA-co-MVTri) were synthesized, and proton exchange membranes were prepared based on the acid-base polymeric composite of PVPA and PMVTri, and acid-base amphoteric copolymer of poly(VPA-co-MVTri). The overall performances of PVPA, proton conductivity, thermal and oxidative stability, and water resistance, are greatly improved by compositing of PMVTri or copolymerization with 4-(α-methyl)vinyl-1H-1,2,3-triazole (MVTri). About four or eight folds improvement in maximum proton conductivity was observed in the polymeric composite of PVPA/PMVTri or acid-base amphoteric copolymer poly(VPA-co-MVTri) because of the redistribution of ions in the heterostructures of PVPA and PMVTri, respectively, compared with the pristine PVPA. At the same time, the oxidative stability and the water resistance of PVPA were also greatly improved attributing to the absent of α-H in the main chain of PMVTri and the acid-base interaction between the phosphonic acid groups and the triazolyl groups, respectively

  13. Quantitative (23) Na MRI of human knee cartilage using dual-tuned (1) H/(23) Na transceiver array radiofrequency coil at 7 tesla.

    Science.gov (United States)

    Moon, Chan Hong; Kim, Jung-Hwan; Zhao, Tiejun; Bae, Kyongtae Ty

    2013-11-01

    To develop quantitative dual-tuned (DT) (1) H/(23) Na MRI of human knee cartilage in vivo at 7 Tesla (T). A sensitive (23) Na transceiver array RF coil was developed at 7T. B1 fields generated by the transceiver array coil were characterized and corrected in the (23) Na images. Point spread function (PSF) of the (23) Na images was measured, and the signal decrease due to partial-volume-effect was compensated in [(23) Na] quantification of knee cartilage. SNR and [(23) Na] in anterior femoral cartilage were measured from seven healthy subjects. SNR of (23) Na image with the transceiver array coil was higher than that of birdcage coil. SNR in the cartilage at 2-mm isotropic resolution was 26.80 ± 3.69 (n = 7). B1 transmission and reception fields produced by the DT coil at 7T were similar to each other. Effective full-width-half-maximum of (23) Na image was ∼5 mm at 2-mm resolution. Mean [(23) Na] was 288.13 ± 29.50 mM (n = 7) in the anterior femoral cartilage of normal subjects. We developed a new high-sensitivity (23) Na RF coil for knee MRI at 7T. Our (1) H/(23) Na MRI allowed quantitative measurement of [(23) Na] in knee cartilage by measuring PSF and cartilage thickness from (23) Na and (1) H image, respectively. Copyright © 2013 Wiley Periodicals, Inc.

  14. Evaluation of empirical relationships between extreme rainfall and daily maximum temperature in Australia

    Science.gov (United States)

    Herath, Sujeewa Malwila; Sarukkalige, Ranjan; Nguyen, Van Thanh Van

    2018-01-01

    Understanding the relationships between extreme daily and sub-daily rainfall events and their governing factors is important in order to analyse the properties of extreme rainfall events in a changing climate. Atmospheric temperature is one of the dominant climate variables which has a strong relationship with extreme rainfall events. In this study, a temperature-rainfall binning technique is used to evaluate the dependency of extreme rainfall on daily maximum temperature. The Clausius-Clapeyron (C-C) relation was found to describe the relationship between daily maximum temperature and a range of rainfall durations from 6 min up to 24 h for seven Australian weather stations, the stations being located in Adelaide, Brisbane, Canberra, Darwin, Melbourne, Perth and Sydney. The analysis shows that the rainfall - temperature scaling varies with location, temperature and rainfall duration. The Darwin Airport station shows a negative scaling relationship, while the other six stations show a positive relationship. To identify the trend in scaling relationship over time the same analysis is conducted using data covering 10 year periods. Results indicate that the dependency of extreme rainfall on temperature also varies with the analysis period. Further, this dependency shows an increasing trend for more extreme short duration rainfall and a decreasing trend for average long duration rainfall events at most stations. Seasonal variations of the scale changing trends were analysed by categorizing the summer and autumn seasons in one group and the winter and spring seasons in another group. Most of 99th percentile of 6 min, 1 h and 24 h rain durations at Perth, Melbourne and Sydney stations show increasing trend for both groups while Adelaide and Darwin show decreasing trend. Furthermore, majority of scaling trend of 50th percentile are decreasing for both groups.

  15. Maximum time-dependent space-charge limited diode currents

    Energy Technology Data Exchange (ETDEWEB)

    Griswold, M. E. [Tri Alpha Energy, Inc., Rancho Santa Margarita, California 92688 (United States); Fisch, N. J. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States)

    2016-01-15

    Recent papers claim that a one dimensional (1D) diode with a time-varying voltage drop can transmit current densities that exceed the Child-Langmuir (CL) limit on average, apparently contradicting a previous conjecture that there is a hard limit on the average current density across any 1D diode, as t → ∞, that is equal to the CL limit. However, these claims rest on a different definition of the CL limit, namely, a comparison between the time-averaged diode current and the adiabatic average of the expression for the stationary CL limit. If the current were considered as a function of the maximum applied voltage, rather than the average applied voltage, then the original conjecture would not have been refuted.

  16. Maximum entropy and Bayesian methods

    International Nuclear Information System (INIS)

    Smith, C.R.; Erickson, G.J.; Neudorfer, P.O.

    1992-01-01

    Bayesian probability theory and Maximum Entropy methods are at the core of a new view of scientific inference. These 'new' ideas, along with the revolution in computational methods afforded by modern computers allow astronomers, electrical engineers, image processors of any type, NMR chemists and physicists, and anyone at all who has to deal with incomplete and noisy data, to take advantage of methods that, in the past, have been applied only in some areas of theoretical physics. The title workshops have been the focus of a group of researchers from many different fields, and this diversity is evident in this book. There are tutorial and theoretical papers, and applications in a very wide variety of fields. Almost any instance of dealing with incomplete and noisy data can be usefully treated by these methods, and many areas of theoretical research are being enhanced by the thoughtful application of Bayes' theorem. Contributions contained in this volume present a state-of-the-art overview that will be influential and useful for many years to come

  17. The average size of ordered binary subgraphs

    NARCIS (Netherlands)

    van Leeuwen, J.; Hartel, Pieter H.

    To analyse the demands made on the garbage collector in a graph reduction system, the change in size of an average graph is studied when an arbitrary edge is removed. In ordered binary trees the average number of deleted nodes as a result of cutting a single edge is equal to the average size of a

  18. Maximum entropy principal for transportation

    International Nuclear Information System (INIS)

    Bilich, F.; Da Silva, R.

    2008-01-01

    In this work we deal with modeling of the transportation phenomenon for use in the transportation planning process and policy-impact studies. The model developed is based on the dependence concept, i.e., the notion that the probability of a trip starting at origin i is dependent on the probability of a trip ending at destination j given that the factors (such as travel time, cost, etc.) which affect travel between origin i and destination j assume some specific values. The derivation of the solution of the model employs the maximum entropy principle combining a priori multinomial distribution with a trip utility concept. This model is utilized to forecast trip distributions under a variety of policy changes and scenarios. The dependence coefficients are obtained from a regression equation where the functional form is derived based on conditional probability and perception of factors from experimental psychology. The dependence coefficients encode all the information that was previously encoded in the form of constraints. In addition, the dependence coefficients encode information that cannot be expressed in the form of constraints for practical reasons, namely, computational tractability. The equivalence between the standard formulation (i.e., objective function with constraints) and the dependence formulation (i.e., without constraints) is demonstrated. The parameters of the dependence-based trip-distribution model are estimated, and the model is also validated using commercial air travel data in the U.S. In addition, policy impact analyses (such as allowance of supersonic flights inside the U.S. and user surcharge at noise-impacted airports) on air travel are performed.

  19. Identification of fucans from four species of sea cucumber by high temperature 1H NMR

    Science.gov (United States)

    Wu, Nian; Chen, Shiguo; Ye, Xingqian; Li, Guoyun; Yin, Li'ang; Xue, Changhu

    2014-10-01

    Acidic polysaccharide, which has various biological activities, is one of the most important components of sea cucumber. In the present study, crude polysaccharide was extracted from four species of sea cucumber from three different geographical zones, Pearsonothuria graeffei ( Pg) from Indo-Pacific, Holothuria vagabunda ( Hv) from Norwegian Coast, Stichopus tremulu ( St) from Western Indian Ocean, and Isostichopus badionotu ( Ib) from Western Atlantic. The polysaccharide extract was separated and purified with a cellulose DEAE anion-exchange column to obtain corresponding sea cucumber fucans (SC-Fucs). The chemical property of these SC-Fucs, including molecular weight, monosaccharide composition and sulfate content, was determined. Their structure was compared simply with fourier infrared spectrum analyzer and identified with high temperature 1H nuclear magnetic resonance spectrum analyzer (NMR) and room temperature 13C NMR. The results indicated that Fuc- Pg obtained from the torrid zone mainly contained 2,4-O-disulfated and non-sulfated fucose residue, whereas Fuc- Ib from the temperate zone contained non-, 2-O- and 2,4-O-disulfated fucose residue; Fuc- St from the frigid zone and Fuc- Hv from the torrid zone contained mainly non-sulfated fucose residue. The proton of SC-Fucs was better resolved via high temperature 1H NMR than via room temperature 1H NMR. The fingerprint of sea cucumber in different sea regions was established based on the index of anomer hydrogen signal in SC-Fucs. Further work will help to understand whether there exists a close relationship between the geographical area of sea cucumber and the sulfation pattern of SC-Fucs.

  20. An 1H-MRS study on radioencephalopathy caused by radiotherapy of nasopharyngeal carcinoma

    International Nuclear Information System (INIS)

    Zhang Xuelin; Jiang Meng; Qiu Shijun; Zhang Yuzhong; Wen Ge

    2004-01-01

    Objective: To understand the rules of NAA, Cr, and Cho changes in 1 H-MRS of radioencephalopathy (RE) caused by radiotherapy of nasopharyngeal carcinoma, and to offer the proof to make RE be detected as early as possible. Methods: Chemical shift image 1 H-MRS examinations were acquired from ten healthy volunteers (control group) and twenty-one cases (patient group) with nasopharyngeal carcinomas confirmed by pathology who were diagnosed as RE with nasopharyngeal carcinoma by symptoms and imaging diagnosis after radical radiotherapy. The integral of NAA, Cr, and Cho in pixels were observed, the metabolite maps were drawn, and the ratios of NAA/Cr and NAA/Cho were evaluated. Results: The concentrations of NAA, Cr, and Cho were rarely observed in the necrosis and liquefaction, and there were no signals displayed in their metabolite maps. In the visible lesions, except necrosis and liquefactions, the integral of NAA increased slightly, whereas that of Cr or Cho decreased obviously or was zero. There was an area around the lesion where the integral of NAA decreased, whereas that of Cr or Cho increased. The signal in metabolite maps could not be distinguished. The ratios of NAA/Cr and NAA/Cho were less than 1. Further from the visible lesions, the integral of NAA, Cr, and Cho were normal, and the ratios of NAA/Cr and NAA/Cho were no less than 1. Conclusion: There are rules of metabolite changes in RE. The area of abnormal metabolite found in RE with 1 H-MRS is larger than in the visible lesion with MRI. This provides the possibility of earlier detection

  1. 1H chemically induced dynamic nuclear polarization in the photodecomposition of uranyl carboxylates

    International Nuclear Information System (INIS)

    Rykov, S.V.; Khudyakov, I.V.; Skakovsky, E.D.; Burrows, H.D.; Formosinho, S.J.; Miguel, M. da G.M.

    1991-01-01

    Chemically induced dynamic nuclear polarization ( 1 H CIDNP) has been observed during photolysis of uranyl salts of pivalic, propionic, and acetic acids in D 2 O solution, [ 2 H 6 ]acetone, [ 2 H 4 ]methanol, or in some other solvent. The multiplet polarization of isobutene and isobutane protons has been found under photolysis of deoxygenated pivalate solution. The polarized compounds are formed in the triplet pairs of tert-butyl free radicals. 1 H Emission of the tert-butylperoxyl group and emission of 1 H from isobutene have been recorded under photolysis of air-saturated pivalate solutions. The CIDNP of butane protons stays as a multiplet. Such changes in the presence of air/oxygen have arisen apparently because of the formation of tert-butylperoxyl free radical and its reaction with tert-butyl radical products, i.e. hydroperoxide (peroxide) and isobutene. Isobutene probably forms a complex with molecular oxygen which has a very short proton relaxation time. During the photolysis of uranyl pivalate in the presence of p-benzoquinone (5 x 10 -2 -0.1 mol dm -3 ) we have not observed any CIDNP, whereas under p-benzoquinone concentrations of 10 -3 -10 -2 mol dm -3 the CIDNP from both hydroquinone and p-benzoquinone has been followed. Photolysis of uranyl propionate has led to CIDNP from butane protons. An emission from methyl group protons of a compound with an ethylperoxyl fragment in the presence of air/oxygen has been observed. The same polarization picture has arisen under interaction of photoexcited uranyl with propionic acid. During the photolysis of uranyl acetate at relatively low concentrations (10 -2 mol dm -3 ) a CIDNP very similar to that registered for uranyl propionate was recorded. The ethyl fragment is probably obtained in reactions for two methyl radicals formed from acetate with the parent uranyl acetate, namely hydrogen-atom abstraction and addition reactions. (author)

  2. Rate and Regulation of Copper Transport by Human Copper Transporter 1 (hCTR1)*

    Science.gov (United States)

    Maryon, Edward B.; Molloy, Shannon A.; Ivy, Kristin; Yu, Huijun; Kaplan, Jack H.

    2013-01-01

    Human copper transporter 1 (hCTR1) is a homotrimer of a 190-amino acid monomer having three transmembrane domains believed to form a pore for copper permeation through the plasma membrane. The hCTR1-mediated copper transport mechanism is not well understood, nor has any measurement been made of the rate at which copper ions are transported by hCTR1. In this study, we estimated the rate of copper transport by the hCTR1 trimer in cultured cells using 64Cu uptake assays and quantification of plasma membrane hCTR1. For endogenous hCTR1, we estimated a turnover number of about 10 ions/trimer/s. When overexpressed in HEK293 cells, a second transmembrane domain mutant of hCTR1 (H139R) had a 3-fold higher Km value and a 4-fold higher turnover number than WT. Truncations of the intracellular C-terminal tail and an AAA substitution of the putative metal-binding HCH C-terminal tripeptide (thought to be required for transport) also exhibited elevated transport rates and Km values when compared with WT hCTR1. Unlike WT hCTR1, H139R and the C-terminal mutants did not undergo regulatory endocytosis in elevated copper. hCTR1 mutants combining methionine substitutions that block transport (M150L,M154L) on the extracellular side of the pore and the high transport H139R or AAA intracellular side mutations exhibited the blocked transport of M150L,M154L, confirming that Cu+ first interacts with the methionines during permeation. Our results show that hCTR1 elements on the intracellular side of the hCTR1 pore, including the carboxyl tail, are not essential for permeation, but serve to regulate the rate of copper entry. PMID:23658018

  3. Localized single voxel 1H MR spectroscopy toward routine clinical use

    International Nuclear Information System (INIS)

    Lee, Jung Hee; Choi, Choong Gon; Kim, Sang Tae; Kim, Jin Suh; Mun, Chi Woong; Suh, Dae Chul; Lim, Tae Hwan; Auh, Young Ho

    1996-01-01

    To evaluate the automated 1 H magnetic resonance spectroscopy ( 1 H-MRS) method for a routine clinical use, various regions of the normal human brain were examined for regional variations, the reproducibility, and the quality control of the spectral data. Localized 1 H-MRS was performed in a GE 1.5T SIGNA MRI/MRS system using the automated method (PROton Brain Exam:PROBE). Six regions of the human brain from normal volunteers (N=25, age=23-65) were examined: Occipital gray matter, parietal white matter, frontal white matter, pons, cerebellum, and basal ganglia region. STEAM was used as the localization method with the following parameters : TE=30 msec, TR=3.0 sec, AVG=48 AVG, NEX=2, Spectral Width (SW)=2500 Hz, Size (SI)=2048 points (2K), and the size of voxel=7-9 ml. The reproducibility and the quality control of the spectral data were evaluated. For the 6 regions, the regional variation by the spectral patterns and the metabolites ratios relative to creatine was well demonstrated. Rates of the auto prescan success and the percentages of obtaining the acceptable quality spectral were high in the parietal white matter, occipital gray matter, and basal ganglia regions, and low in the frontal white matter and pons regions. PROBE is a highly practical as well as reliable method to produce reproducible quality spectra that represent the regional metabolic exam or as an additional series to a routine brain MRI exam, which takes less than 10 minutes for acquisition of one spectrum. In order to obtain good quality spectra, a good quality control scheme of the MR instrument is mandatory

  4. Latitudinal Change of Tropical Cyclone Maximum Intensity in the Western North Pacific

    OpenAIRE

    Choi, Jae-Won; Cha, Yumi; Kim, Hae-Dong; Kang, Sung-Dae

    2016-01-01

    This study obtained the latitude where tropical cyclones (TCs) show maximum intensity and applied statistical change-point analysis on the time series data of the average annual values. The analysis results found that the latitude of the TC maximum intensity increased from 1999. To investigate the reason behind this phenomenon, the difference of the average latitude between 1999 and 2013 and the average between 1977 and 1998 was analyzed. In a difference of 500 hPa streamline between the two ...

  5. 1H NMR-based metabolic profiling reveals inherent biological variation in yeast and nematode model systems

    International Nuclear Information System (INIS)

    Szeto, Samuel S. W.; Reinke, Stacey N.; Lemire, Bernard D.

    2011-01-01

    The application of metabolomics to human and animal model systems is poised to provide great insight into our understanding of disease etiology and the metabolic changes that are associated with these conditions. However, metabolomic studies have also revealed that there is significant, inherent biological variation in human samples and even in samples from animal model systems where the animals are housed under carefully controlled conditions. This inherent biological variability is an important consideration for all metabolomics analyses. In this study, we examined the biological variation in 1 H NMR-based metabolic profiling of two model systems, the yeast Saccharomyces cerevisiae and the nematode Caenorhabditis elegans. Using relative standard deviations (RSD) as a measure of variability, our results reveal that both model systems have significant amounts of biological variation. The C. elegans metabolome possesses greater metabolic variance with average RSD values of 29 and 39%, depending on the food source that was used. The S. cerevisiae exometabolome RSD values ranged from 8% to 12% for the four strains examined. We also determined whether biological variation occurs between pairs of phenotypically identical yeast strains. Multivariate statistical analysis allowed us to discriminate between pair members based on their metabolic phenotypes. Our results highlight the variability of the metabolome that exists even for less complex model systems cultured under defined conditions. We also highlight the efficacy of metabolic profiling for defining these subtle metabolic alterations.

  6. {sup 1}H NMR-based metabolic profiling reveals inherent biological variation in yeast and nematode model systems

    Energy Technology Data Exchange (ETDEWEB)

    Szeto, Samuel S. W.; Reinke, Stacey N.; Lemire, Bernard D., E-mail: bernard.lemire@ualberta.ca [University of Alberta, Department of Biochemistry, School of Molecular and Systems Medicine (Canada)

    2011-04-15

    The application of metabolomics to human and animal model systems is poised to provide great insight into our understanding of disease etiology and the metabolic changes that are associated with these conditions. However, metabolomic studies have also revealed that there is significant, inherent biological variation in human samples and even in samples from animal model systems where the animals are housed under carefully controlled conditions. This inherent biological variability is an important consideration for all metabolomics analyses. In this study, we examined the biological variation in {sup 1}H NMR-based metabolic profiling of two model systems, the yeast Saccharomyces cerevisiae and the nematode Caenorhabditis elegans. Using relative standard deviations (RSD) as a measure of variability, our results reveal that both model systems have significant amounts of biological variation. The C. elegans metabolome possesses greater metabolic variance with average RSD values of 29 and 39%, depending on the food source that was used. The S. cerevisiae exometabolome RSD values ranged from 8% to 12% for the four strains examined. We also determined whether biological variation occurs between pairs of phenotypically identical yeast strains. Multivariate statistical analysis allowed us to discriminate between pair members based on their metabolic phenotypes. Our results highlight the variability of the metabolome that exists even for less complex model systems cultured under defined conditions. We also highlight the efficacy of metabolic profiling for defining these subtle metabolic alterations.

  7. Application of inverse kinematics to 1H+23Na→12C+12C

    International Nuclear Information System (INIS)

    Bennett, S.J.; Clarke, N.M.; Freer, M.; Fulton, B.R.; Hall, S.J.; Karban, O.; Murgatroyd, J.T.; Tungate, G.; Gyapong, G.J.; Jarvis, N.S.; Watson, D.L.; Rae, W.D.M.; Smith, A.E.; Lilley, J.S.; Woods, P.J.; Page, R.D.

    1993-01-01

    Some experimental techniques used in the measurement and analysis of inverse kinematic reactions are described and applied to a kinematically complete study of the 1 H( 23 Na, 12 C) 12 C reaction at an incident energy of 180 MeV. An excitation function is obtained for the energy range of 18.5 to 19.2 MeV in 24 Mg*; equivalent to proton energies from 7.1 MeV to 7.8 MeV for the 23 Na(p, 12 C) 12 C reaction. (orig.)

  8. {sup 1}H NMR investigation of self-association of vanillin in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Bogdan, Mircea; Floare, Calin G; PIrnau, Adrian, E-mail: mircea.bogdan@itim-cj.r [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath, 400293 Cluj-Napoca (Romania)

    2009-08-01

    A self-association of vanillin have been studied by {sup 1}H NMR spectroscopy using the analysis of proton chemical shifts changes in aqueous solution as a function of concentration. The experimental results have been analysed using indefinite non-cooperative and cooperative models of molecular self-association, enabling the determination of equilibrium constants, parameters of cooperativity and the limiting values of vanillin proton chemical shifts in the complex. It was found that the dimer formation creates energetically favourable conditions for subsequent molecular association.

  9. Excitation of isomeric states 1h11/2 in (γ, n) reactions

    International Nuclear Information System (INIS)

    Tonchev, A.P.; Gangrskij, Yu.P.; Belov, A.G.

    1995-01-01

    The cross sections of (γ, n) reactions were measured for ground and isomeric states 1h 11/2 in 16 isotopes of Pd, Cd, Sn, Te, Ba, Ce, Nd and Sm. The energy of γ-rays was placed in the region of Giant Dipole Resonance. An activation method of measurements has been used. IR dependence of neutron and proton number in nucleus was detected and of excitation energy of residual nucleus as well. Different factors influencing the values of the isomeric ratios are discussed. 20 refs., 5 figs., 2 tabs

  10. Toxicogenomic Response of Rhodospirillum rubrum S1H to the Micropollutant Triclosan▿

    OpenAIRE

    Pycke, Benny F. G.; Vanermen, Guido; Monsieurs, Pieter; De Wever, Heleen; Mergeay, Max; Verstraete, Willy; Leys, Natalie

    2010-01-01

    In the framework of the Micro-Ecological Life Support System Alternative (MELiSSA) project, a pilot study was performed to identify the effects of triclosan on the MELiSSA carbon-mineralizing microorganism Rhodospirillum rubrum S1H. Triclosan is a biocide that is commonly found in human excrement and is considered an emerging pollutant in wastewater and the environment. Chronic exposure to MELiSSA-relevant concentrations (≥25 μg liter−1) of triclosan resulted in a significant extension of the...

  11. 1H Nuclear Magnetic Resonance of Lodgepole Pine Wood Chips Affected by the Mountain Pine Beetle

    Directory of Open Access Journals (Sweden)

    Hartwig Peemoeller

    2010-12-01

    Full Text Available In this study, wood-water interactions of mountain pine beetle affected lodgepole pine were found to vary with time since death. Based on an analysis of magnetization components and spin-spin relaxation times from 1H NMR, it was determined that the mountain pine beetle attack does not affect the crystalline structure of the wood. Both the amorphous structure and the water components vary with time since death, which could be due to the fungi present after a mountain pine beetle attack, as well as the fact that wood from the grey-stage of attack cycles seasonally through adsorption and desorption in the stand.

  12. 1H Nuclear Magnetic Resonance of Lodgepole Pine Wood Chips Affected by the Mountain Pine Beetle

    OpenAIRE

    Todoruk, Tara M.; Hartley, Ian D.; Teymoori, Roshanak; Liang, Jianzhen; Peemoeller, Hartwig

    2010-01-01

    In this study, wood-water interactions of mountain pine beetle affected lodgepole pine were found to vary with time since death. Based on an analysis of magnetization components and spin-spin relaxation times from 1H NMR, it was determined that the mountain pine beetle attack does not affect the crystalline structure of the wood. Both the amorphous structure and the water components vary with time since death, which could be due to the fungi present after a mountain pine beetle attack, as wel...

  13. 1H-MR spectroscopy of dog's brain contusion and laceration

    International Nuclear Information System (INIS)

    Wang Xuejian; Yu Hui; Shen Guiquan; Wei Yuqing; Li Dongfang; Shi Qianhua; Xiang Zhihua; Zhang Tijiang

    2006-01-01

    Objective: To investigate proton magnetic resonance spectroscopy ( 1 H-MRS) findings and value on dog's brain contusion and laceration. Methods: Models of focal brain contusion and laceration in 10 dogs were established through hitting on the right frontal-parietal lobe with a freely drop of 200g weight at 1.3 m height. Serial examinations (1 h, 24 h, 72 h, 5 day, 8 day and 14 day after trauma) were performed with conventional MRI and 1 H-MRS. NAA/Cr, Cho/Cr and NAA/Cho rates were analyzed with GE system 1.5 T scanner and relative software. After examination, all dogs were executed to death. Pathological study was performed at local brain contusion. Results: 1 h and 24 h-post trauma, NAA/Cr, Cho/Cr, NAA/Cho were significantly reduced (NAA/Cr 0.843±0.214, 0.862±0.204, contralateral ones 1.069±0.284, 1.048±0.232, t=-7.227, -6.718, Cho/Cr 1.181±0.224, 1.243±0.134, contralateral 1.415±0.305, 1.455±0.159, t=-4.332, -4.489, NAA/Cho 0.701±0.147, 0.536±0.136, contralateral 0.832±0.245, 0.613±0.165, t=-2.652, -2.665. P 0.05), Cho/Cr was significantly increased (1.457±0.168, 1.572±0.374, contralateral 1.334±0.174, 1.366±0.352, t=7.312, 3.201. P<0.05). Inflammatory and glial hyperplasia was more significant, granuloma were seen. Lipid and Lac peak were not seen at all stages. Conclusion: MRS could be a methods to monitor neuron injury and repair, and dynamically to detect the metabolic changes of brain contusion and laceration, reflecting injury severity and provide theory data for early treatment and predicting long-term outcome after trauma. (authors)

  14. The combined application of 1H MRI and 19F MRS to the study of cerebroprotection

    International Nuclear Information System (INIS)

    Haga, K.K.

    2000-01-01

    The research presented in this thesis focuses on the application of 1 H and 19 F nuclear magnetic resonance techniques to the evaluation of the neuroprotective and pharmacokinetic properties of a novel, nitric oxide synthase inhibitor in a rat model of stroke. Although there is a growing body of research on the application of 19 F magnetic resonance spectroscopy techniques to the study of psychotropic agents, this is the first attempt to apply these methods to the evaluation of an agent being developed for cerebroprotection. TRIM, 1-(2-trifluoromethylphenyl) imidazole, is a selective inhibitor of the neuronal form of nitric oxide synthase in the rat and mouse brain. The first portion of this thesis demonstrates TRIM's neuroprotective properties when administered post-occlusion in the middle cerebral artery occlusion model of focal cerebral ischaemia. In addition, these neuroprotective effects may be eliminated by the co-administration of L-arginine, a nitric oxide precursor, indicating a role for neuronal nitric oxide synthase in ischaemic damage. 1 H magnetic resonance imaging at 24 hours post-occlusion indicates a 40% reduction in lesion volume following TRIM administration as compared to the saline control group. The second part of this thesis pertains to the development and application of 19 F MRS methods, in vivo and in vitro, to enable the investigator to monitor and quantify TRIM in the rat CNS pre and post-occlusion. In this section, 19 F MRS studies were conducted to measure the in vivo T 1 and T 2 relaxation parameters and subsequently, the concentration of TRIM achieved in the rat CNS over an 8 hour measuring period. From this data, the in vivo pharmacokinetics of TRIM were evaluated and applied to the neuroprotective strategy in cerebral ischaemia. In vitro measurements of TRIM concentrations in the rat CNS were compared to the in vivo concentration calculations to evaluate the reliability of TRIM quantification using the combined coils system. Finally

  15. Spin-resolved photoemission of surface states of W(110)-(1x1)H

    International Nuclear Information System (INIS)

    Hochstrasser, M.; Tobin, J.G.; Rotenberg, Eli; Kevan, S.D.

    2002-01-01

    The surface electronic states of W(110)-(1x1)H have been measured using spin- and angle-resolved photoemission. We directly demonstrate that the surface bands are both split and spin-polarized by the spin-orbit interaction in association with the loss of inversion symmetry near a surface. We observe 100 percent spin polarization of the surface states, with the spins aligned in the plane of the surface and oriented in a circular fashion relative to the S-bar symmetry point. In contrast, no measurable polarization of nearby bulk states is observed

  16. 1H NMR study of fermented cocoa (Theobroma cacao L.) beans.

    Science.gov (United States)

    Caligiani, Augusta; Acquotti, Domenico; Cirlini, Martina; Palla, Gerardo

    2010-12-08

    This study reports for the first time the metabolic profile of cocoa (Theobroma cacao L.) beans using the (1)H NMR technique applied to polar extracts of fermented cocoa beans. The simultaneous detection and quantification of amino acids, polyalcohols, organic acids, sugars, methylxanthines, catechins, and phenols were obtained by assigning the major signals of the spectra for different varieties of cocoa beans (Forastero, Criollo, and Trinitario) from different countries (Ecuador, Ghana, Grenada, and Trinidad). The data set obtained, representative of all classes of soluble compounds of cocoa, was useful to characterize the fermented cocoa beans as a function of the variety and geographic origin.

  17. Personality and neurochemicals in the human brain: A preliminary study using 1H MRS

    Institute of Scientific and Technical Information of China (English)

    XU Shiyong; PENG Danling; JIN Zhen; LIU Hongyan; YANG Jie

    2005-01-01

    To investigate the neuro-biological bases of introversion-extraversion personality traits, the concentra- tion of four neurochemicals (Cho, mI, α-Glx and NAA) in anterior cigulate gyrus between normal extroverts and introverts were examined using non-invasive 1H MRS technique. Our study revealed that introverts have significantly higher level of α-Glx, Cho and mI in the anterior cingulate gyrus than extroverts. This result provides new evidence that the anterior cingulate gyrus is related to personality traits partly in support of Eysenck's supposition that introverts have higher arousal level than extroverts. Moreover, this result offers neurochemical data for psychobiological theories of personality.

  18. Crystal structure of 2-methyl-1H-imidazol-3-ium hydrogen oxalate dihydrate

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2016-08-01

    Full Text Available Single crystals of the title molecular salt, C4H7N2+·HC2O4−·2H2O, were isolated from the reaction of 2-methyl-1H-imidazole and oxalic acid in a 1:1 molar ratio in water. In the crystal, the cations and anions are positioned alternately along an infinite [010] ribbon and linked together through bifurcated N—H...(O,O hydrogen bonds. The water molecules of crystallization link the chains into (10-1 bilayers, with the methyl groups of the cations organized in an isotactic manner.

  19. 1H MR spectroscopy of gray and white matter in carbon monoxide poisoning

    DEFF Research Database (Denmark)

    Kondziella, D.; Danielsen, E.R.; Hansen, K.

    2009-01-01

    Carbon monoxide (CO) intoxication leads to acute and chronic neurological deficits, but little is known about the specific noxious mechanisms. (1)H magnetic resonance spectroscopy (MRS) may allow insight into the pathophysiology of CO poisoning by monitoring neurochemical disturbances, yet only......, magnetic resonance imaging (MRI) and neuropsychological testing. Five patients suffered from acute high-dose CO intoxication and were in coma for 1-6 days. In these patients, MRI revealed hyperintensities of the white matter and globus pallidus and also showed increased choline (Cho) and decreased N...

  20. sup(1)H-NMR study of restricted rotation in dithiophosphoromethyl acetanilides

    International Nuclear Information System (INIS)

    Kovacs, Zs.

    1985-01-01

    sup(1)H-NMR spectra of a series of dithiophosphoromethyl acetanilide derivatives were investigated. The presence of an ortho substituted aryl group bonded to the nitrogen atom of the amide group allowed the observation of restricted internal rotation around the aryl-nitrogen bond. Coalescence temperature and the values of the free energy of activation were determined from the temperature dependent NMR behaviour of these molecules. The possibility of cis-trans isomerism about the nitrogen carbonyl bond was also studied, and the assignment of the conformation of the existing isomer was also made using the aromatic solvent induced shift. (author)

  1. 1H and 13C NMR spectral data of new saponins from Cordia piauhiensis.

    Science.gov (United States)

    Santos, Renata P; Silveira, Edilberto R; Uchôa, Daniel Esdras de A; Pessoa, Otília Deusdênia L; Viana, Francisco Arnaldo; Braz-Filho, Raimundo

    2007-08-01

    Two new bidesmoside triterpenoid saponins were isolated from stems of Cordia piauhiensis. Their structures, characterized as 3-O-alpha-L-rhamnopyranosyl-(1 --> 2)-beta-D-glucopyranosyl pomolic acid 28-O-beta-D-glucopyranosyl ester (1) and 3-O-alpha-L-rhamnopyranosyl-(1 --> 2)-beta-D-glucopyranosyl oleanolic acid 28-O-beta-D-glucopyranosyl-(1 --> 6)-beta-D-glucopyranosyl ester (2), were unequivocally established after extensive NMR (1H, 13C, DEPT 135 degrees, COSY, HSQC, HMBC, TOCSY, and NOESY) studies. Copyright 2007 John Wiley & Sons, Ltd.

  2. Ring-substituted 4-Hydroxy-1H-quinolin-2-ones: Preparation and Biological Activity

    Directory of Open Access Journals (Sweden)

    Jiri Dohnal

    2009-03-01

    Full Text Available In the study, a series of twelve ring-substituted 4-hydroxy-1H-quinolin-2-one derivatives were prepared. The procedures for synthesis of the compounds are presented. The compounds were analyzed using RP-HPLC to determine lipophilicity and tested for their photosynthesis-inhibiting activity using spinach (Spinacia oleracea L. chloroplasts. All the synthesized compounds were also evaluated for antifungal activity using in vitro screening with eight fungal strains. For all the compounds, the relationships between the lipophilicity and the chemical structure of the studied compounds are discussed, as well as their structure-activity relationships (SAR.

  3. 5-Imino-3,4-diphenyl-1H-pyrrol-2-one

    Science.gov (United States)

    Bulatov, Evgeny; Chulkova, Tatiana; Haukka, Matti

    2014-01-01

    The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-di­phenyl­-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2) and 55.3 (2)°. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds generate a graph-set motif of R 2 2(8) via N—H⋯N hydrogen bonds. PMID:24764881

  4. 5-Imino-3,4-diphenyl-1H-pyrrol-2-one

    Directory of Open Access Journals (Sweden)

    Evgeny Bulatov

    2014-02-01

    Full Text Available The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-diphenyl-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2 and 55.3 (2°. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate a graph-set motif of R22(8 via N—H...N hydrogen bonds.

  5. 1H-NMR of human blood lipids in cases of malignant and benign tumors

    International Nuclear Information System (INIS)

    Yushmanov, V.E.; Kotrikadze, N.G.; Pershin, A.D.; Dzhishkariani, O.S.; Tsartsidze, M.A.; Lomsadze, B.A.; Sibel'dina, L.A.

    1989-01-01

    High resolution 1 H-NMR (360MH z ) combined with thin-layer chromatography was used to study profile and molecular structure changes of inverted micelles of human blood developing in patients with malignant and benign tumors of the breast and uterus. Alterations were demonstrated in relative intensities of some lipid NMR peaks in tumor, as compared to normal blood. Changes in blood - lipid levels, e.g. cholesterol, in tumor affect lipid structural and dynamical status thus elucidating NMR-regularities obtained

  6. 1H NMR investigation of self-association of vanillin in aqueous solution

    International Nuclear Information System (INIS)

    Bogdan, Mircea; Floare, Calin G; PIrnau, Adrian

    2009-01-01

    A self-association of vanillin have been studied by 1 H NMR spectroscopy using the analysis of proton chemical shifts changes in aqueous solution as a function of concentration. The experimental results have been analysed using indefinite non-cooperative and cooperative models of molecular self-association, enabling the determination of equilibrium constants, parameters of cooperativity and the limiting values of vanillin proton chemical shifts in the complex. It was found that the dimer formation creates energetically favourable conditions for subsequent molecular association.

  7. 4-(1,3-Diphenyl-4,5-dihydro-1H-pyrazol-5-yl-1,3-diphenyl-1H-pyrazole

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2011-11-01

    Full Text Available The title compound, C30H24N4, contains two pyrazole rings and four phenyl rings. The pyrazole rings are essentially planar, with maximum deviations of 0.003 (1 and 0.066 (1 Å and make a dihedral angle of 73.43 (6°. The two pyrazole rings make dihedral angles of 40.08 (6, 9.28 (6, 15.78 (8 and 17.25 (7° with their attached phenyl rings. In the crystal, there are no significant intermolecular hydrogen-bonding interactions. The crystal structure is stabilized by C—H...π interactions.

  8. Last Glacial Maximum Salinity Reconstruction

    Science.gov (United States)

    Homola, K.; Spivack, A. J.

    2016-12-01

    It has been previously demonstrated that salinity can be reconstructed from sediment porewater. The goal of our study is to reconstruct high precision salinity during the Last Glacial Maximum (LGM). Salinity is usually determined at high precision via conductivity, which requires a larger volume of water than can be extracted from a sediment core, or via chloride titration, which yields lower than ideal precision. It has been demonstrated for water column samples that high precision density measurements can be used to determine salinity at the precision of a conductivity measurement using the equation of state of seawater. However, water column seawater has a relatively constant composition, in contrast to porewater, where variations from standard seawater composition occur. These deviations, which affect the equation of state, must be corrected for through precise measurements of each ion's concentration and knowledge of apparent partial molar density in seawater. We have developed a density-based method for determining porewater salinity that requires only 5 mL of sample, achieving density precisions of 10-6 g/mL. We have applied this method to porewater samples extracted from long cores collected along a N-S transect across the western North Atlantic (R/V Knorr cruise KN223). Density was determined to a precision of 2.3x10-6 g/mL, which translates to salinity uncertainty of 0.002 gms/kg if the effect of differences in composition is well constrained. Concentrations of anions (Cl-, and SO4-2) and cations (Na+, Mg+, Ca+2, and K+) were measured. To correct salinities at the precision required to unravel LGM Meridional Overturning Circulation, our ion precisions must be better than 0.1% for SO4-/Cl- and Mg+/Na+, and 0.4% for Ca+/Na+, and K+/Na+. Alkalinity, pH and Dissolved Inorganic Carbon of the porewater were determined to precisions better than 4% when ratioed to Cl-, and used to calculate HCO3-, and CO3-2. Apparent partial molar densities in seawater were

  9. Maximum Parsimony on Phylogenetic networks

    Science.gov (United States)

    2012-01-01

    Background Phylogenetic networks are generalizations of phylogenetic trees, that are used to model evolutionary events in various contexts. Several different methods and criteria have been introduced for reconstructing phylogenetic trees. Maximum Parsimony is a character-based approach that infers a phylogenetic tree by minimizing the total number of evolutionary steps required to explain a given set of data assigned on the leaves. Exact solutions for optimizing parsimony scores on phylogenetic trees have been introduced in the past. Results In this paper, we define the parsimony score on networks as the sum of the substitution costs along all the edges of the network; and show that certain well-known algorithms that calculate the optimum parsimony score on trees, such as Sankoff and Fitch algorithms extend naturally for networks, barring conflicting assignments at the reticulate vertices. We provide heuristics for finding the optimum parsimony scores on networks. Our algorithms can be applied for any cost matrix that may contain unequal substitution costs of transforming between different characters along different edges of the network. We analyzed this for experimental data on 10 leaves or fewer with at most 2 reticulations and found that for almost all networks, the bounds returned by the heuristics matched with the exhaustively determined optimum parsimony scores. Conclusion The parsimony score we define here does not directly reflect the cost of the best tree in the network that displays the evolution of the character. However, when searching for the most parsimonious network that describes a collection of characters, it becomes necessary to add additional cost considerations to prefer simpler structures, such as trees over networks. The parsimony score on a network that we describe here takes into account the substitution costs along the additional edges incident on each reticulate vertex, in addition to the substitution costs along the other edges which are

  10. Pyrrolophenanthridines. I. Synthesis of 2!H and 13C NMR spectra of 1H-pyrrolo[2,3-c]- and 1H-pyrrolo[3,2-i]-phenanthridines

    International Nuclear Information System (INIS)

    Frolova, E.P.; Akhvlediani, R.N.; Krasnokut-skii, S.N.; Kurkovskaya, L.N.; Suvorov, N.N.

    1987-01-01

    A preparative method is proposed for the synthesis of 3- and 8-aminophenanthridines, from which the new heterocyclic systems 1H-pyrrolo[2,3-c]- and 1H-pyrrolo[3,2-i]phenanthridines were synthesized by means of the Fischer reaction

  11. Assessment of metabolic phenotypic variability in children’s urine using 1H NMR spectroscopy

    Science.gov (United States)

    Maitre, Léa; Lau, Chung-Ho E.; Vizcaino, Esther; Robinson, Oliver; Casas, Maribel; Siskos, Alexandros P.; Want, Elizabeth J.; Athersuch, Toby; Slama, Remy; Vrijheid, Martine; Keun, Hector C.; Coen, Muireann

    2017-04-01

    The application of metabolic phenotyping in clinical and epidemiological studies is limited by a poor understanding of inter-individual, intra-individual and temporal variability in metabolic phenotypes. Using 1H NMR spectroscopy we characterised short-term variability in urinary metabolites measured from 20 children aged 8-9 years old. Daily spot morning, night-time and pooled (50:50 morning and night-time) urine samples across six days (18 samples per child) were analysed, and 44 metabolites quantified. Intraclass correlation coefficients (ICC) and mixed effect models were applied to assess the reproducibility and biological variance of metabolic phenotypes. Excellent analytical reproducibility and precision was demonstrated for the 1H NMR spectroscopic platform (median CV 7.2%). Pooled samples captured the best inter-individual variability with an ICC of 0.40 (median). Trimethylamine, N-acetyl neuraminic acid, 3-hydroxyisobutyrate, 3-hydroxybutyrate/3-aminoisobutyrate, tyrosine, valine and 3-hydroxyisovalerate exhibited the highest stability with over 50% of variance specific to the child. The pooled sample was shown to capture the most inter-individual variance in the metabolic phenotype, which is of importance for molecular epidemiology study design. A substantial proportion of the variation in the urinary metabolome of children is specific to the individual, underlining the potential of such data to inform clinical and exposome studies conducted early in life.

  12. 1H NMR metabolomics of earthworm exposure to sub-lethal concentrations of phenanthrene in soil

    International Nuclear Information System (INIS)

    Brown, Sarah A.E.; McKelvie, Jennifer R.; Simpson, Andre J.; Simpson, Myrna J.

    2010-01-01

    1 H NMR metabolomics was used to monitor earthworm responses to sub-lethal (50-1500 mg/kg) phenanthrene exposure in soil. Total phenanthrene was analyzed via soxhlet extraction, bioavailable phenanthrene was estimated by hydroxypropyl-β-cyclodextrin (HPCD) and 1-butanol extractions and sorption to soil was assessed by batch equilibration. Bioavailable phenanthrene (HPCD-extracted) comprised ∼65-97% of total phenanthrene added to the soil. Principal component analysis (PCA) showed differences in responses between exposed earthworms and controls after 48 h exposure. The metabolites that varied with exposure included amino acids (isoleucine, alanine and glutamine) and maltose. PLS models indicated that earthworm response is positively correlated to both total phenanthrene concentration and bioavailable (HPCD-extracted) phenanthrene in a freshly spiked, unaged soil. These results show that metabolomics is a powerful, direct technique that may be used to monitor contaminant bioavailability and toxicity of sub-lethal concentrations of contaminants in the environment. These initial findings warrant further metabolomic studies with aged contaminated soils. - 1 H NMR metabolomics is used to directly monitor metabolic responses of Eisenia fetida after 48 h of exposure to sub-lethal concentrations of phenanthrene in soil.

  13. The nuclear reaction n + 3He -> 1H + 3H as proximity reaction

    International Nuclear Information System (INIS)

    Hilber, H.C.

    1982-01-01

    The present thesis tries to give by means of the nuclear reaction n + 3 He -> 1 H + 3 H as proximity reaction on the three-particle system 3 He + 9 Be -> 1 H + 3 H + 8 Be an experimental verification to the second term of a multiple scattering series. The study of these rescattering effects is of great interest for the present theory of the final-state interaction. At three incident energies (7.08 MeV, 8.98 MeV, and 6.37 MeV) to detector telescopes identify the exit channel of the three-particle system in list-mode coincidence experiments according to protons and tritons. Peaks on the kinematical curves occur. The detailed study of their kinematic behaviour allows to exclude the inconcurrence to the proximity reaction lying cascade decays via intermediate states in 4 He, 9 B, and 11 B. Regarding the Coulomb interaction the experimental results can be also explained in the sense of the classical kinematics by the proximity model. (orig.) [de

  14. Proton (1H) MR spectroscopy for routine diagnostic evaluation of brain lesions

    International Nuclear Information System (INIS)

    Burtscher, I.M.; Holtaas, S.; Staahlberg, F.; Univ. Hospital, Lund

    1997-01-01

    Purpose: To describe the introduction and performance of proton MR spectroscopy ( 1 H-MRS) in the daily routine of a modern standard MR unit. Material and Methods: Over an 8-month period, 52 patients with brain lesions were studied with 1 H-MRS, using SE and STEAM sequences for chemical-shift imaging and single-volume spectroscopy. The quality of the spectra was graded from 1 (best) to 3, and the main factors influencing the quality of the spectra were evaluated. Results: Of the measurements: 85% were graded as 1; 12% as 2; and 3% as 3. The main reasons for poor spectral quality were: the unfortunate positioning of the VOI; hemorrhage; and/or postoperative changes within the VOI. Of 40 patients with a final diagnosis: MRS provided an increased confidence in MR diagnosis in 18 cases; MRS contributed significantly to preoperative diagnosis in 3 cases; and the spectra were not specific (n=10) or were difficult to evaluate (n=9) owing to reduced quality (grade 2 or 3) in 19 cases. Conclusion: MRS of the brain can provide a high percentage of interpretable spectra and frequently can increase confidence in the MR diagnosis of brain lesions in clinical routine. (orig.)

  15. A Mononucleotide Markers Panel to Identify hMLH1/hMSH2 Germline Mutations

    Directory of Open Access Journals (Sweden)

    M. Pedroni

    2007-01-01

    Full Text Available Hereditary NonPolyposis Colorectal Cancer (Lynch syndrome is an autosomal dominant disease caused by germline mutations in a class of genes deputed to maintain genomic integrity during cell replication, mutations result in a generalized genomic instability, particularly evident at microsatellite loci (Microsatellite Instability, MSI. MSI is present in 85–90% of colorectal cancers that occur in Lynch Syndrome. To standardize the molecular diagnosis of MSI, a panel of 5 microsatellite markers was proposed (known as the “Bethesda panel”. Aim of our study is to evaluate if MSI testing with two mononucleotide markers, such as BAT25 and BAT26, was sufficient to identify patients with hMLH1/hMSH2 germline mutations. We tested 105 tumours for MSI using both the Bethesda markers and the two mononucleotide markers BAT25 and BAT26. Moreover, immunohistochemical evaluation of MLH1 and MSH2 proteins was executed on the tumours with at least one unstable microsatellite, whereas germline hMLH1/hMSH2 mutations were searched for all cases showing two or more unstable microsatellites.

  16. Detection of radiation brain injury of malignant glioma by 1H-MRS

    International Nuclear Information System (INIS)

    Zhang Mao; Jin Haiguo; Sun Shuquan; Bu Mingwei; Su Qingxiu; Liu Guigang; Sun Baosheng

    2011-01-01

    Objective: Using proton magnetic resonance spectroscopy ( 1 H-MRS) method, to evaluate the difference of radiation brain injury between volumetric modulated arc therapy (VMAT) and three-dimensional conformal radiation therapy (3DCRT) in patients with postoperative glioma after radiation therapy. Methods: 24 patients with malignant glioma (WHOII-IV grade glioma) confirmed with clinical surgery were selected, among them 12 patients were treated with VMAT technique, and another 12 patients with 3DCRT technique, all received DT60-66GY/30-33F dose prescriptions. 1 H-MRS examination was performed to analyze the change of metabolites in the brain tissues of region of interest (ROI) before and after radiotherapy,and the ratios of NAA/ Cr, Cho / Cr, NAA / Cho were computed. Results: The dose distribution of VMAT group was superior to 3DCRT group, the NAA/Cr in two groups after radiation were decreased compared with before radiation, there was a statistically difference in NAA/Cr after radiation between two groups (P<0.01). The Cho / Cr and NAA / Cho in two groups were increased compared with before radiation;after radiation, only NAA/Cho had a statistical difference between two groups (P<0.01). Conclusion: VMAT technique is superior to 3DCTR to reduce radiation brain injury in patients with postoperative glioma. (authors)

  17. Evaluation of brain metabolism in autism. A {sup 1}H-MRS study

    Energy Technology Data Exchange (ETDEWEB)

    Otsuka, Hideki; Harada, Masafumi; Mori, Kenji; Taoka, Yoshiaki; Nishitani, Hiromu [Tokushima Univ. (Japan). School of Medicine

    1998-01-01

    We performed a {sup 1}H-MRS study on 13 autistic patients (2-15 y.o., 10 males, 3 females) and 10 normal children (6-14 y.o., 4 males, 6 females). An MR spectra of the bilateral amygdaloid-hippocampal regions, which play a very important role in the limbic system, was obtained for each subject using STEAM sequence (TR=5000 ms, TE=18 ms). In addition to the evaluation of signal intensity ratios, the absolute concentrations of 3 major metabolites, N-acetyl-aspartate (NAA), creatine/phosphocreatine (Cr) and choline-containing substances (Cho), were quantified by means of an internal reference method using unsuppressed tissue water. The concentration of NAA was decreased in autistic patients, and the difference between patients and normal controls was significant (right sided NAA level: autistic group-8.6{+-}2.1 mM, control group-11.0{+-}1.1 mM; left sided NAA level: autistic group-8.9{+-}1.8 mM, control group-10.5{+-}1.4 mM). We speculate that the decrease in NAA levels in the autistic patients reflects neuronal hypofunction or immature neurons. {sup 1}H-MRS may provide useful clinical information which is not readily obtainable with other imaging methods. (author)

  18. Evaluation of brain metabolism in autism. A 1H-MRS study

    International Nuclear Information System (INIS)

    Otsuka, Hideki; Harada, Masafumi; Mori, Kenji; Taoka, Yoshiaki; Nishitani, Hiromu

    1998-01-01

    We performed a 1 H-MRS study on 13 autistic patients (2-15 y.o., 10 males, 3 females) and 10 normal children (6-14 y.o., 4 males, 6 females). An MR spectra of the bilateral amygdaloid-hippocampal regions, which play a very important role in the limbic system, was obtained for each subject using STEAM sequence (TR=5000 ms, TE=18 ms). In addition to the evaluation of signal intensity ratios, the absolute concentrations of 3 major metabolites, N-acetyl-aspartate (NAA), creatine/phosphocreatine (Cr) and choline-containing substances (Cho), were quantified by means of an internal reference method using unsuppressed tissue water. The concentration of NAA was decreased in autistic patients, and the difference between patients and normal controls was significant (right sided NAA level: autistic group-8.6±2.1 mM, control group-11.0±1.1 mM; left sided NAA level: autistic group-8.9±1.8 mM, control group-10.5±1.4 mM). We speculate that the decrease in NAA levels in the autistic patients reflects neuronal hypofunction or immature neurons. 1 H-MRS may provide useful clinical information which is not readily obtainable with other imaging methods. (author)

  19. Identification of 1-Aryl-1H-1,2,3-triazoles as Potential New Antiretroviral Agents.

    Science.gov (United States)

    Gonzaga, Daniel T G; Souza, Thiago M L; Andrade, Viviane M M; Ferreira, Vitor F; de C da Silva, Fernando

    2018-01-01

    Low molecular weight 1-Aryl-1H-1,2,3-triazoles are endowed with various types of biological activities, such as against cancer, HIV and bacteria. Despite the existence of six different classes of antiretroviral drugs in clinical use, HIV/AIDS continue to be an on growing public health problem. In the present study, we synthesized and evaluated thirty 1-Aryl-1H-1,2,3-triazoles against HIV replication. The compounds were prepared by Huisgen 1,3-dipolar cycloaddition protocol catalyzed by Cu(I) between aryl azides and propargylic alcohol followed by further esterification and etherification from a nucleophilic substitution with acid chlorides or alkyl bromides in good yields. The compounds were submitted to the inhibition of HIV replication and evaluation of their cytotoxicity. Initially, the compounds were screened at 10 µM and the most active were further evaluated in order to obtain some pharmacological parameters. Thirty molecules were evaluated, six were selected - because they inhibited more than 80% HIV replication. We further showed that two of these compounds are 8-times more potent, and less cytotoxic, than nevirapine, an antiretroviral drug in clinical use. We identified very simple triazoles with promissing antiretroviral activities that led to the development of new drugs against AIDS. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  20. Metabolic characterization of natural and cultured Ophicordyceps sinensis from different origins by 1H NMR spectroscopy.

    Science.gov (United States)

    Zhang, Jianshuang; Zhong, Xin; Li, Shaosong; Zhang, Guren; Liu, Xin

    2015-11-10

    Ophicordyceps sinensis is a well-known traditional Chinese medicine and cultured mycelium is a substitute for wild O. sinensis. Metabolic profiles of wild O. sinensis from three geographical locations and cultivated mycelia derived from three origins were investigated using (1)H nuclear magnetic resonance (NMR) analysis combined with multivariate statistical analysis. A total of 56 primary metabolites were identified and quantified from O. sinensis samples. The principle component analysis (PCA) showed significant differences between natural O. sinensis and fermentation mycelia. Seven metabolites responsible for differentiation were screened out by orthogonal partial least squares discriminant analysis (OPLS-DA). The concentrations of mannitol, trehalose, arginine, trans-4-hydroxyproline, alanine and glucitol were significantly different between wild and cultured groups. The variation in metabolic profiling among artificial mycelia was greater than that among wild O. sinensis. Furthermore, wild samples from different origins were clearly distinguished by the levels of mannitol, trehalose and some amino acids. This study indicates that (1)H NMR-based metabolomics is useful for fingerprinting and discriminating O. sinensis of different geographical regions and cultivated mycelia of different strains. The present study provided an efficient approach for investigating chemical compositions and evaluating the quality of medicine and health food derived from O. sinensis. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Authentication of beef versus horse meat using 60 MHz 1H NMR spectroscopy

    Science.gov (United States)

    Jakes, W.; Gerdova, A.; Defernez, M.; Watson, A.D.; McCallum, C.; Limer, E.; Colquhoun, I.J.; Williamson, D.C.; Kemsley, E.K.

    2015-01-01

    This work reports a candidate screening protocol to distinguish beef from horse meat based upon comparison of triglyceride signatures obtained by 60 MHz 1H NMR spectroscopy. Using a simple chloroform-based extraction, we obtained classic low-field triglyceride spectra from typically a 10 min acquisition time. Peak integration was sufficient to differentiate samples of fresh beef (76 extractions) and horse (62 extractions) using Naïve Bayes classification. Principal component analysis gave a two-dimensional “authentic” beef region (p = 0.001) against which further spectra could be compared. This model was challenged using a subset of 23 freeze–thawed training samples. The outcomes indicated that storing samples by freezing does not adversely affect the analysis. Of a further collection of extractions from previously unseen samples, 90/91 beef spectra were classified as authentic, and 16/16 horse spectra as non-authentic. We conclude that 60 MHz 1H NMR represents a feasible high-throughput approach for screening raw meat. PMID:25577043

  2. Authentication of beef versus horse meat using 60 MHz 1H NMR spectroscopy.

    Science.gov (United States)

    Jakes, W; Gerdova, A; Defernez, M; Watson, A D; McCallum, C; Limer, E; Colquhoun, I J; Williamson, D C; Kemsley, E K

    2015-05-15

    This work reports a candidate screening protocol to distinguish beef from horse meat based upon comparison of triglyceride signatures obtained by 60 MHz (1)H NMR spectroscopy. Using a simple chloroform-based extraction, we obtained classic low-field triglyceride spectra from typically a 10 min acquisition time. Peak integration was sufficient to differentiate samples of fresh beef (76 extractions) and horse (62 extractions) using Naïve Bayes classification. Principal component analysis gave a two-dimensional "authentic" beef region (p=0.001) against which further spectra could be compared. This model was challenged using a subset of 23 freeze-thawed training samples. The outcomes indicated that storing samples by freezing does not adversely affect the analysis. Of a further collection of extractions from previously unseen samples, 90/91 beef spectra were classified as authentic, and 16/16 horse spectra as non-authentic. We conclude that 60 MHz (1)H NMR represents a feasible high-throughput approach for screening raw meat. Copyright © 2014 The Authors. Published by Elsevier Ltd.. All rights reserved.

  3. Towards high resolution ^1H NMR spectra of tannin colloidal aggregates

    Science.gov (United States)

    Mirabel, M.; Glories, Y.; Pianet, I.; Dufourc, E. J.

    1999-10-01

    The time dependent colloidal formation of tannins in hydro-alcoholic medium has been studied by 1H-NMR. Line broadening observed with time can be cancelled by making use of magic angle sample spinning (MASS) thus yielding sharp lines that allow structural studies. We used as an example catechin, a constitutive monomer of Bordeaux young red wine tannins. Chemical shift variations of polyphenol protons allow monitoring the time course of aggregation. La formation de tanins colloïdaux au cours du temps, en milieu hydroalcoolique, a été suivie par RMN-^1H. Un élargissement marqué des résonances est observé et peut être supprimé par la rotation de l'échantillon à l'angle magique ce qui ouvre tout un champ d'études structurales sur ces composés colloïdaux. L'exemple proposé est celui de la catéchine, monomère constitutif de tannins présents en grande quantité dans les vins rouges jeunes de Bordeaux. Des variations du déplacement chimique de certains protons polyphénoliques permettent de suivre l'évolution temporelle de l'agrégation.

  4. Cerebral (1)H MRS alterations in recreational 3, 4-methylenedioxymethamphetamine (MDMA, "ecstasy") users.

    Science.gov (United States)

    Chang, L; Ernst, T; Grob, C S; Poland, R E

    1999-10-01

    3,4-methylenedioxymethamphetamine (MDMA) is an illicit drug that has been associated with serotonergic axonal degeneration in animals. This study evaluates neurochemical abnormalities in recreational MDMA users. Twenty-two MDMA users and 37 normal subjects were evaluated with magnetic resonance imaging (MRI) and proton magnetic resonance spectroscopy ((1)H MRS) in the mid-frontal, mid-occipital, and parietal brain regions. (1)H MRS showed normal N-acetyl (NA) compounds in all brain regions. The myo-inositol (MI) concentration (+16.3%, P = 0.04) and the MI to creatine (CR) ratio (+14.1%, P = 0. 01) were increased in the parietal white matter of MDMA users. The cumulative lifetime MDMA dose showed significant effects on [MI] in the parietal white matter and the occipital cortex. The normal NA concentration suggests a lack of significant neuronal injury in recreational MDMA users. However, the usage-related increase in MI suggests that exposure to MDMA, even at recreational doses, may cause increased glial content. J. Magn. Reson. Imaging 1999;10:521-526. Copyright 1999 Wiley-Liss, Inc.

  5. 1H MR spectroscopy of skeletal muscle, liver and bone marrow

    International Nuclear Information System (INIS)

    Machann, Juergen; Stefan, Norbert; Schick, Fritz

    2008-01-01

    Proton magnetic resonance spectroscopy ( 1 H MRS) offers interesting metabolic information even from organs outside the brain. In the first part, applications in skeletal muscle for determination of intramyocellular lipids (IMCL), which are involved in the pathogenesis of insulin resistance, are described. Peculiarities of spectral pattern are discussed and studies for short-term regulation of IMCL, as dietary intervention, exercise and fasting are presented. The second part deals with quantification of small amounts of lipids in the liver (hepatic lipids, HL), which is also of increasing interest in the field of diabetes research. Recommendations for correct assessment of spectra in this 'moving organ' are given and the importance of HL is described by examples of a cohort at increased risk for type 2 diabetes. Regulation of HL is described on the basis of a few studies. The third part concentrates on spectral characterization of bone marrow. Peripheral bone marrow of adults consists mainly of fat, while central marrow regions in the pelvis, spinal column and breast bone (and the peripheral bone marrow of children as well) contribute to blood formation and show a variable composition of adipocytes (fat cells), interstitial fluid and water containing precursor cells for erythrocytes, leucocytes and thrombocytes. Adapted 1 H spectroscopic techniques allow a semi-quantitative analysis of bone marrow composition

  6. Influencing the electronic interaction in diferrocenyl-1-phenyl-1H-pyrroles.

    Science.gov (United States)

    Hildebrandt, Alexander; Lang, Heinrich

    2011-11-28

    Functionalised diferrocenyl-1-phenyl-1H-pyrroles were synthesised using Negishi C,C cross-coupling reactions. The influence of different substituents at the phenyl moiety on the electronic interaction was studied using electrochemistry (cyclic and square-wave voltammetry) and spectro-electrochemistry (in situ UV/Vis-NIR spectroscopy). The ferrocenyl moieties gave rise to two sequential, reversible redox processes in each of the diferrocenyl-1-phenyl-1H-pyrroles. The observed ΔE(1/2) values (ΔE(1/2) = difference between first and second oxidation) range between 420 and 480 mV. A linear relationship between the Hammett constants σ of the substituents and the separation of the redox potentials exists. The NIR measurements confirm electronic communication between the iron centers as intervalence charge transfer (IVCT) absorptions were observed in the corresponding mixed-valent monocationic species. All compounds were classified as class II systems according to Robin and Day (M. B. Robin and P. Day, Adv. Inorg. Chem., 1967, 10, 247-423). The oscillator strength of the charge transfer transition highly depends on the electron donating or electron withdrawing character of the phenyl substituents. This enables direct tuning of the intermetallic communication by simple modification of the molecule's functional group. Hence, this series of molecules may be regarded as model compounds for single molecule transistors.

  7. Magnetic resonance imaging and {sup 1}H-magnetic resonance spectroscopy in amyotrophic lateral sclerosis

    Energy Technology Data Exchange (ETDEWEB)

    Sarchielli, P.; Gallai, V. [Neurological Clinic, Policlinico Monte Luce, Perugia (Italy); Pelliccioli, G.P.; Chiarini, P. [Dept. of Neuroradiology, Azienda Ospedaliera, Perugia (Italy); Tarducci, R.; Presciutti, O.; Gobbi, G. [Dept. of Medical Physics, Azienda Ospedaliera, Perugia (Italy)

    2001-03-01

    We aimed to increase confidence in the combined use of MRI and proton MR spectroscopy ({sup 1}H-MRS) in diagnosis of amyotrophic lateral sclerosis (ALS). We investigated 12 patients with ALS, seven definite and five probable, taking into account clinical measures of motor neuron function. On T2-weighted images we found high signal in the corticospinal tract in six and low signal in the primary motor cortex in seven of the 12 patients. Atrophy of the precentral gyrus was apparent in all the patients apart from one with probable ALS. Absolute quantification of cerebral metabolites using {sup 1}H-MRS demonstrated a significantly lower mean concentration of N-acetylaspartate (NAA) in the precentral gyrus of patients with probable and definite ALS (8.5 {+-} 0.62) than in control subjects (10.4 {+-} 0.71; P < 0.001). NAA concentration in primary motor cortex correlated with Norris scale scores (r = 0.30; P < 0.0001) but not with the ALS Functional Rating Scale score or disease duration. Significantly lower levels of NAA were detected in patients with low signal in the motor cortex than in those without (P < 0.01). Mean choline (Cho) and creatine (Cr) values did not differ between patients with ALS and controls. (orig.)

  8. {sup 1}H MR spectroscopy of skeletal muscle, liver and bone marrow

    Energy Technology Data Exchange (ETDEWEB)

    Machann, Juergen [Section on Experimental Radiology, Department of Diagnostic and Interventional Radiology, Eberhard-Karls University Tuebingen, Hoppe-Seyler-Strasse 3, 72076 Tuebingen (Germany)], E-mail: juergen.machann@med.uni-tuebingen.de; Stefan, Norbert [Department of Endocrinology, Metabolism and Pathobiochemistry, Eberhard-Karls University Tuebingen, 72076 Tuebingen (Germany); Schick, Fritz [Section on Experimental Radiology, Department of Diagnostic and Interventional Radiology, Eberhard-Karls University Tuebingen, Hoppe-Seyler-Strasse 3, 72076 Tuebingen (Germany)

    2008-08-15

    Proton magnetic resonance spectroscopy ({sup 1}H MRS) offers interesting metabolic information even from organs outside the brain. In the first part, applications in skeletal muscle for determination of intramyocellular lipids (IMCL), which are involved in the pathogenesis of insulin resistance, are described. Peculiarities of spectral pattern are discussed and studies for short-term regulation of IMCL, as dietary intervention, exercise and fasting are presented. The second part deals with quantification of small amounts of lipids in the liver (hepatic lipids, HL), which is also of increasing interest in the field of diabetes research. Recommendations for correct assessment of spectra in this 'moving organ' are given and the importance of HL is described by examples of a cohort at increased risk for type 2 diabetes. Regulation of HL is described on the basis of a few studies. The third part concentrates on spectral characterization of bone marrow. Peripheral bone marrow of adults consists mainly of fat, while central marrow regions in the pelvis, spinal column and breast bone (and the peripheral bone marrow of children as well) contribute to blood formation and show a variable composition of adipocytes (fat cells), interstitial fluid and water containing precursor cells for erythrocytes, leucocytes and thrombocytes. Adapted {sup 1}H spectroscopic techniques allow a semi-quantitative analysis of bone marrow composition.

  9. Magnetic resonance imaging and 1H-magnetic resonance spectroscopy in amyotrophic lateral sclerosis

    International Nuclear Information System (INIS)

    Sarchielli, P.; Gallai, V.; Pelliccioli, G.P.; Chiarini, P.; Tarducci, R.; Presciutti, O.; Gobbi, G.

    2001-01-01

    We aimed to increase confidence in the combined use of MRI and proton MR spectroscopy ( 1 H-MRS) in diagnosis of amyotrophic lateral sclerosis (ALS). We investigated 12 patients with ALS, seven definite and five probable, taking into account clinical measures of motor neuron function. On T2-weighted images we found high signal in the corticospinal tract in six and low signal in the primary motor cortex in seven of the 12 patients. Atrophy of the precentral gyrus was apparent in all the patients apart from one with probable ALS. Absolute quantification of cerebral metabolites using 1 H-MRS demonstrated a significantly lower mean concentration of N-acetylaspartate (NAA) in the precentral gyrus of patients with probable and definite ALS (8.5 ± 0.62) than in control subjects (10.4 ± 0.71; P < 0.001). NAA concentration in primary motor cortex correlated with Norris scale scores (r = 0.30; P < 0.0001) but not with the ALS Functional Rating Scale score or disease duration. Significantly lower levels of NAA were detected in patients with low signal in the motor cortex than in those without (P < 0.01). Mean choline (Cho) and creatine (Cr) values did not differ between patients with ALS and controls. (orig.)

  10. Structural analysis and antimicrobial activity of 2[1H]-pyrimidinethione/selenone derivatives

    Science.gov (United States)

    Żesławska, Ewa; Korona-Głowniak, Izabela; Szczesio, Małgorzata; Olczak, Andrzej; Żylewska, Alicja; Tejchman, Waldemar; Malm, Anna

    2017-08-01

    Four new crystal structures of sulfur and selenium analogues of 2[1H]-pyrimidinone derivatives were determined with the use of X-ray diffraction method. The molecular geometry and intermolecular interactions of the investigated molecules were analyzed in order to find the structural features and geometrical parameters, which can be responsible for antimicrobial activities. The influence of chalcogen substituents (sulfur and selenium) on the crystal packing was also studied. The main differences in the molecular structures exist in mutual arrangement of two aromatic rings. The intermolecular interactions in all investigated compounds are similar. Furthermore, the in vitro antibacterial and antifungal activities for these compounds were evaluated. Preliminary investigations have identified two highly potent antibacterial compounds containing selenium atom, which display selectivity towards staphylococci and micrococci. This selectivity was not observed for a control compound used as a drug, namely vancomycin. These compounds possess also good antifungal activity. This is the first report of biological activities of 2[1H]-pyrimidineselenone derivatives.

  11. Novel 1H low field nuclear magnetic resonance applications for the field of biodiesel

    Science.gov (United States)

    2013-01-01

    Background Biodiesel production has increased dramatically over the last decade, raising the need for new rapid and non-destructive analytical tools and technologies. 1H Low Field Nuclear Magnetic Resonance (LF-NMR) applications, which offer great potential to the field of biodiesel, have been developed by the Phyto Lipid Biotechnology Lab research team in the last few years. Results Supervised and un-supervised chemometric tools are suggested for screening new alternative biodiesel feedstocks according to oil content and viscosity. The tools allowed assignment into viscosity groups of biodiesel-petrodiesel samples whose viscosity is unknown, and uncovered biodiesel samples that have residues of unreacted acylglycerol and/or methanol, and poorly separated and cleaned glycerol and water. In the case of composite materials, relaxation time distribution, and cross-correlation methods were successfully applied to differentiate components. Continuous distributed methods were also applied to calculate the yield of the transesterification reaction, and thus monitor the progress of the common and in-situ transesterification reactions, offering a tool for optimization of reaction parameters. Conclusions Comprehensive applied tools are detailed for the characterization of new alternative biodiesel resources in their whole conformation, monitoring of the biodiesel transesterification reaction, and quality evaluation of the final product, using a non-invasive and non-destructive technology that is new to the biodiesel research area. A new integrated computational-experimental approach for analysis of 1H LF-NMR relaxometry data is also presented, suggesting improved solution stability and peak resolution. PMID:23590829

  12. TRENDS IN ESTIMATED MIXING DEPTH DAILY MAXIMUMS

    Energy Technology Data Exchange (ETDEWEB)

    Buckley, R; Amy DuPont, A; Robert Kurzeja, R; Matt Parker, M

    2007-11-12

    Mixing depth is an important quantity in the determination of air pollution concentrations. Fireweather forecasts depend strongly on estimates of the mixing depth as a means of determining the altitude and dilution (ventilation rates) of smoke plumes. The Savannah River United States Forest Service (USFS) routinely conducts prescribed fires at the Savannah River Site (SRS), a heavily wooded Department of Energy (DOE) facility located in southwest South Carolina. For many years, the Savannah River National Laboratory (SRNL) has provided forecasts of weather conditions in support of the fire program, including an estimated mixing depth using potential temperature and turbulence change with height at a given location. This paper examines trends in the average estimated mixing depth daily maximum at the SRS over an extended period of time (4.75 years) derived from numerical atmospheric simulations using two versions of the Regional Atmospheric Modeling System (RAMS). This allows for differences to be seen between the model versions, as well as trends on a multi-year time frame. In addition, comparisons of predicted mixing depth for individual days in which special balloon soundings were released are also discussed.

  13. Averaging for solitons with nonlinearity management

    International Nuclear Information System (INIS)

    Pelinovsky, D.E.; Kevrekidis, P.G.; Frantzeskakis, D.J.

    2003-01-01

    We develop an averaging method for solitons of the nonlinear Schroedinger equation with a periodically varying nonlinearity coefficient, which is used to effectively describe solitons in Bose-Einstein condensates, in the context of the recently proposed technique of Feshbach resonance management. Using the derived local averaged equation, we study matter-wave bright and dark solitons and demonstrate a very good agreement between solutions of the averaged and full equations

  14. DSCOVR Magnetometer Level 2 One Minute Averages

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Interplanetary magnetic field observations collected from magnetometer on DSCOVR satellite - 1-minute average of Level 1 data

  15. DSCOVR Magnetometer Level 2 One Second Averages

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Interplanetary magnetic field observations collected from magnetometer on DSCOVR satellite - 1-second average of Level 1 data

  16. Spacetime averaging of exotic singularity universes

    International Nuclear Information System (INIS)

    Dabrowski, Mariusz P.

    2011-01-01

    Taking a spacetime average as a measure of the strength of singularities we show that big-rips (type I) are stronger than big-bangs. The former have infinite spacetime averages while the latter have them equal to zero. The sudden future singularities (type II) and w-singularities (type V) have finite spacetime averages. The finite scale factor (type III) singularities for some values of the parameters may have an infinite average and in that sense they may be considered stronger than big-bangs.

  17. NOAA Average Annual Salinity (3-Zone)

    Data.gov (United States)

    California Natural Resource Agency — The 3-Zone Average Annual Salinity Digital Geography is a digital spatial framework developed using geographic information system (GIS) technology. These salinity...

  18. 1H-MRS processing parameters affect metabolite quantification : The urgent need for uniform and transparent standardization

    NARCIS (Netherlands)

    Bhogal, Alex A.; Schür, Remmelt; Houtepen, Lotte C.; van de Bank, B.L.; Boer, Vincent O.; Marsman, Anouk; Barker, Peter B.; Scheenen, Tom W. J.; Wijnen, Jannie P.; Vinkers, Christiaan H.; Klomp, Dennis W.J.

    2017-01-01

    Proton magnetic resonance spectroscopy (1H-MRS) can be used to quantify in vivo metabolite levels, such as lactate, γ-aminobutyric acid (GABA) and glutamate (Glu). However, there are considerable analysis choices which can alter the accuracy or precision of 1H-MRS metabolite quantification. It is

  19. (1) H-MRS processing parameters affect metabolite quantification: The urgent need for uniform and transparent standardization

    NARCIS (Netherlands)

    Bhogal, A.A.; Schur, R.R.; Houtepen, L.C.; Bank, B.L. van de; Boer, V.O.; Marsman, A.; Barker, P.B.; Scheenen, T.W.J.; Wijnen, J.P.; Vinkers, C.H.; Klomp, D.W.J.

    2017-01-01

    Proton magnetic resonance spectroscopy ((1) H-MRS) can be used to quantify in vivo metabolite levels, such as lactate, gamma-aminobutyric acid (GABA) and glutamate (Glu). However, there are considerable analysis choices which can alter the accuracy or precision of (1) H-MRS metabolite

  20. 1H-NMR METABONOMICS ANALYSIS OF SERA DIFFERENTIATES BETWEEN MAMMARY TUMOR-BEARING MICE AND HEALTHY CONTROLS

    Science.gov (United States)

    Global analysis of 1H-NMR spectra of serum is an appealing approach for the rapid detection of cancer. To evaluate the usefulness of this method in distinguishing between mammary tumor-bearing mice and healthy controls, we conducted 1H-NMR metabonomic analyses on serum samples ob...

  1. 4-{[(1-Phenyl-1H-pyrazol-3-yloxy]methyl}-1,3-dioxolan-2-one

    Directory of Open Access Journals (Sweden)

    Algirdas Šačkus

    2012-11-01

    Full Text Available The title compound was obtained by the reaction of tosylated glycerol carbonate with 1-phenyl-1H-pyrazol-3-ol in a good 71% yield. Detailed spectroscopic data (1H-NMR, 13C-NMR, 15N-NMR, IR, MS are presented.

  2. Hepatic Steatosis in Morbidly Obese Patients Undergoing Gastric Bypass Surgery: Assessment With Open-System 1H-MR Spectroscopy

    NARCIS (Netherlands)

    van Werven, Jochem R.; Schreuder, Tim C. M. A.; Aarts, Edo O.; Nederveen, Aart J.; Meijer, Jos W. R.; Berends, Frits J.; Janssen, Ignace M. C.; Mulder, Chris J.; Jansen, Peter L. M.; Stoker, Jaap

    2011-01-01

    The purpose of this study was to assess, with histopathologic control, the use of open-system 1-T (1)H MR spectroscopy for the evaluation of hepatic steatosis in morbidly obese patients undergoing gastric bypass surgery. Patients underwent (1)H MR spectroscopy (MRS) for the assessment of steatosis

  3. H1N1, H3N2 et B à Abidjan, Côte d'Ivoire

    African Journals Online (AJOL)

    English Title: Comparative analysis of the epidemiological and clinical profiles of influenza infection due to 2009 pH1N1, H1N1, H3N2 and B viruses in Abidjan, Cote d'Ivoire. English Abstract. Influenza can have various epidemiological and clinical characteristics. This study compares the epidemio-clinical profiles of ...

  4. Improving consensus structure by eliminating averaging artifacts

    Directory of Open Access Journals (Sweden)

    KC Dukka B

    2009-03-01

    Full Text Available Abstract Background Common structural biology methods (i.e., NMR and molecular dynamics often produce ensembles of molecular structures. Consequently, averaging of 3D coordinates of molecular structures (proteins and RNA is a frequent approach to obtain a consensus structure that is representative of the ensemble. However, when the structures are averaged, artifacts can result in unrealistic local geometries, including unphysical bond lengths and angles. Results Herein, we describe a method to derive representative structures while limiting the number of artifacts. Our approach is based on a Monte Carlo simulation technique that drives a starting structure (an extended or a 'close-by' structure towards the 'averaged structure' using a harmonic pseudo energy function. To assess the performance of the algorithm, we applied our approach to Cα models of 1364 proteins generated by the TASSER structure prediction algorithm. The average RMSD of the refined model from the native structure for the set becomes worse by a mere 0.08 Å compared to the average RMSD of the averaged structures from the native structure (3.28 Å for refined structures and 3.36 A for the averaged structures. However, the percentage of atoms involved in clashes is greatly reduced (from 63% to 1%; in fact, the majority of the refined proteins had zero clashes. Moreover, a small number (38 of refined structures resulted in lower RMSD to the native protein versus the averaged structure. Finally, compared to PULCHRA 1, our approach produces representative structure of similar RMSD quality, but with much fewer clashes. Conclusion The benchmarking results demonstrate that our approach for removing averaging artifacts can be very beneficial for the structural biology community. Furthermore, the same approach can be applied to almost any problem where averaging of 3D coordinates is performed. Namely, structure averaging is also commonly performed in RNA secondary prediction 2, which

  5. Two-dimensional maximum entropy image restoration

    International Nuclear Information System (INIS)

    Brolley, J.E.; Lazarus, R.B.; Suydam, B.R.; Trussell, H.J.

    1977-07-01

    An optical check problem was constructed to test P LOG P maximum entropy restoration of an extremely distorted image. Useful recovery of the original image was obtained. Comparison with maximum a posteriori restoration is made. 7 figures

  6. Can {sup 1}H MR Spectroscopy be Used to Assess the Success of Uterine Artery Embolisation?

    Energy Technology Data Exchange (ETDEWEB)

    Macnaught, Gillian, E-mail: gillian.macnaught@ed.ac.uk [University of Edinburgh, Clinical Research Imaging Centre, Queen’s Medical Research Institute (United Kingdom); Ananthakrishnan, G., E-mail: a.radiology@gmail.com [Gartnavel General Hospital, Interventional Radiology Unit (United Kingdom); Hinksman, L., E-mail: laurahinksman@nhs.net [Wishaw General Hospital, Radiology Department (United Kingdom); Yadavali, R., E-mail: reddi.yadavali@nhs.net [Gartnavel General Hospital, Interventional Radiology Unit (United Kingdom); Bryden, F., E-mail: Fiona.Bryden@ggc.scot.nhs.uk [Stobhill Hospital, Radiology Department (United Kingdom); Lassman, S., E-mail: Sue.Lassman@ggc.scot.nhs.uk [Gartnavel General Hospital, Radiology Department (United Kingdom); Ritchie, M., E-mail: moirasim9@gmail.com [Gartnavel General Hospital, Interventional Radiology Unit (United Kingdom); Gallacher, K., E-mail: k.gallacher.3@research.gla.ac.uk [University of Glasgow, School of Mathematics and Statistics, University Gardens (United Kingdom); Hay, C., E-mail: c.hay@nhs.net [Royal Infirmary of Edinburgh, Interventional Radiology (United Kingdom); Moss, J. G., E-mail: jon.moss@ggc.scot.nhs.uk [Gartnavel General Hospital, Interventional Radiology Unit (United Kingdom)

    2016-03-15

    PurposeAbsence of contrast on contrast enhanced MRI (CEMRI) and reduction in uterine volume at 6 months post-uterine artery embolisation (UAE) currently indicate the successful disruption of the fibroid blood supply by UAE. This study assesses whether {sup 1}H MR spectroscopy ({sup 1}H MRS) can also indicate the success of UAE.Method20 patients with symptomatic fibroids were randomised 1:1 to undergo UAE with either Gelfoam or Embospheres. CEMRI and spectra (1.5 T) were acquired pre-, 24-h and 6 months post-UAE. LCModel was used to detect significant levels of choline, creatine and lactate in fibroid spectra. Uterine volumes were measured and paired t tests (p < 0.05) assessed volume reduction over time. Qualitative assessments of CEMRI were performed.ResultsCholine was detected in 17/18 spectra pre-UAE, 12/14 at 24-h and 6/16 at 6 months post-UAE. Choline was not detected in the 7/7 spectra available for the Embospheres group at 6 months. These fibroids were non-enhancing on CEMRI and associated with a significant reduction in mean uterine volume at 6 months (mean/min/max 396.5/84.1/997.5 cm{sup 3}, p = 0.003). Choline was detected in 6/9 fibroid spectra available for the Gelfoam group at 6 months. Of these fibroids, four demonstrated persistent enhancement on CEMRI and two were non-enhancing. This group did not demonstrate significant uterine volume reduction (mean/min/max 117.2/−230.6/382.6 cm{sup 3}, p = 0.15). The negative minimum value indicates fibroid growth.ConclusionsThis study has demonstrated the potential of {sup 1}H MRS to provide an additional marker of the success of UAE.

  7. Three inorganic-organic hybrid complexes based on isopolymolybdate and derivatives of 1H-4-nitroimidazole

    Science.gov (United States)

    Zhang, Xiaoyu; Xi, Rui; Yin, Sulu; Cao, Xiaoran; Zhang, Yongliang; Lin, Ling; Chen, Rui; Wu, Hua

    2018-02-01

    Three inorganic-organic diverse CuI motifs of [CuI(bnip)]2(Mo6O19) (1), CuI4(bnib)3(β-Mo8O26)(H2O) (2) and [CuI(bnih)]2(Mo6O19)·H2O (3) [bnip = 1,3-bis(4-nitro-1H-imidazol-1-yl)propane, bnib = 1,4-bis(4-nitro-1H-imidazol-1-yl)butane, and bnih = 1,6-bis(4-nitro-1H-imidazol-1-yl)hexane] based on three diverse flexible ligands and isopolyoxomolybdate clusters have been successfully synthesized under solvothermal conditions at different pH values and ratio of the solvents. Their structures have been characterized by single-crystal X-ray diffraction analyses, infrared spectra (IR) and elemental analyses. For compound 1, the CuI ions are linked by bnip ligands to form a 2D 44 cationic layer, the 2D layers are packed in offset fashions through C-H···O hydrogen bonding interactions to generate a 3D supramolecular network with 1D channels, and the isolated [Mo6O19]2- polyanions are located in the channels. In compound 2, three bnib ligands are brigded by four CuI ions to form a unique unit of Cu4(binb)3(H2O)2, and the units are connected by Mo8O264- anions to generate an infinite 1D branched chain, which are further bridged by hydrogen bonding interactions to form a 2D supramolecular structure. In compound 3, two types of -Cu-bnih-Cu- chains are crossed each other to assemble a 3D supramolecular framework with 1D cationic channel by the hydrogen bonding interactions, and the channels are occupied by Mo6O192- anions. Furthermore, the thermal stabilities, power X-ray diffraction, the photoluminescent properties of compounds 1-3 and the electrochemical properties of compounds 1 and 2 have been also investigated.

  8. Application of routine MRI and 1H-MRS in evaluating the central neurological damages caused by occupational manganese exposure

    International Nuclear Information System (INIS)

    Li Xiangrong; Long Liling; Jiang Muliang

    2010-01-01

    Objective: MRI and MR hydrogen proton spectroscopy ( 1 H-MRS) were used to detect the abnormal signal and alteration of metabolites, in order to explore the efficacy of these method in evaluating the damages of central nervous system (CNS) induced by occupational manganese exposure. Methods: Eighteen workers exposed to manganese without any manganism symptoms, 12 workers with slightly chronic manganese poisoning, and 19 healthy workers were scanned using routine MRI sequence and 1 H-MRS. The blood manganese concentration was also collected for each subject. On cerebral axial T 1 WI, the signal intensities of ipsilateral globus pallidus and frontal white matter were measured in the visually brightest area (try to select the signal homogeneous region), and the globus pallidus index (PI) was then calculated. The 1 H-MRS data was calculated to get the values of the peak height of N-acetylaspartate (NAA), choline (Cho), inositol (mI) and creatine (Cr) and the ratios of NAA/Cr, Cho/Cr, and mL/Cr were also calculated. One way ANOVA was used to compare the values of PI, NAA/Cr, Cho/Cr, mI/Cr and MnB among the three groups, and the correlations between PI and the time span of manganese exposure or blood manganese concentration were analyzed by Pearson correlation analysis. Eight workers exposed to manganese were followed up one year, and their PI, NAA/Cr before and after follow-up were compared by t test. Results: Fourteen of 18 cases exposed to manganese without any manganism symptoms showed symmetrically high intensity signal on T 1 WI, while the T 2 WI were normal. No high signal intensity was obseerved on T 1 WI in any of the healthy workers or manganese poisoning workers. We found that the average PI in manganese exposed group (1.16 ± 0.09) was significantly higher (F=24.79,P=0.000) than those of the poisoning (1.05±0.07) and control groups (1.01±0.05). The blood manganese concentration in manganese exposed group, the poisoning group and the control group were (0

  9. A novel approach for baseline correction in 1H-MRS signals based on ensemble empirical mode decomposition.

    Science.gov (United States)

    Parto Dezfouli, Mohammad Ali; Dezfouli, Mohsen Parto; Rad, Hamidreza Saligheh

    2014-01-01

    Proton magnetic resonance spectroscopy ((1)H-MRS) is a non-invasive diagnostic tool for measuring biochemical changes in the human body. Acquired (1)H-MRS signals may be corrupted due to a wideband baseline signal generated by macromolecules. Recently, several methods have been developed for the correction of such baseline signals, however most of them are not able to estimate baseline in complex overlapped signal. In this study, a novel automatic baseline correction method is proposed for (1)H-MRS spectra based on ensemble empirical mode decomposition (EEMD). This investigation was applied on both the simulated data and the in-vivo (1)H-MRS of human brain signals. Results justify the efficiency of the proposed method to remove the baseline from (1)H-MRS signals.

  10. 40 CFR 76.11 - Emissions averaging.

    Science.gov (United States)

    2010-07-01

    ... 40 Protection of Environment 16 2010-07-01 2010-07-01 false Emissions averaging. 76.11 Section 76.11 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) ACID RAIN NITROGEN OXIDES EMISSION REDUCTION PROGRAM § 76.11 Emissions averaging. (a) General...

  11. Determinants of College Grade Point Averages

    Science.gov (United States)

    Bailey, Paul Dean

    2012-01-01

    Chapter 2: The Role of Class Difficulty in College Grade Point Averages. Grade Point Averages (GPAs) are widely used as a measure of college students' ability. Low GPAs can remove a students from eligibility for scholarships, and even continued enrollment at a university. However, GPAs are determined not only by student ability but also by the…

  12. Monoclonal antibody against recombinant Fasciola gigantica cathepsin L1H could detect juvenile and adult cathepsin Ls of Fasciola gigantica.

    Science.gov (United States)

    Wongwairot, Sirima; Kueakhai, Pornanan; Changklungmoa, Narin; Jaikua, Wipaphorn; Sansri, Veerawat; Meemon, Krai; Songkoomkrong, Sineenart; Riengrojpitak, Suda; Sobhon, Prasert

    2015-01-01

    Cathepsin Ls (CatLs), the major cysteine protease secreted by Fasciola spp., are important for parasite digestion and tissue invasion. Fasciola gigantica cathepsin L1H (FgCatL1H) is the isotype expressed in the early stages for migration and invasion. In the present study, a monoclonal antibody (MoAb) against recombinant F. gigantica cathepsin L1H (rFgCatL1H) was produced by hybridoma technique using spleen cells from BALB/c mice immunized with recombinant proFgCatL1H (rproFgCatL1H). This MoAb is an immunoglobulin (Ig)G1 with κ light chain isotype. The MoAb reacted specifically with rproFgCatL1H, the native FgCatL1H at a molecular weight (MW) 38 to 48 kDa in the extract of whole body (WB) of metacercariae and newly excysted juvenile (NEJ) and cross-reacted with rFgCatL1 and native FgCatLs at MW 25 to 28 kDa in WB of 2- and 4-week-old juveniles, adult, and adult excretory-secretory (ES) fractions by immunoblotting and indirect ELISA. It did not cross-react with antigens in WB fractions from other parasites, including Gigantocotyle explanatum, Paramphistomum cervi, Gastrothylax crumenifer, Eurytrema pancreaticum, Setaria labiato-papillosa, and Fischoederius cobboldi. By immunolocalization, MoAb against rFgCatL1H reacted with the native protein in the gut of metacercariae and NEJ and also cross-reacted with CatL1 in 2- and 4-week-old juveniles and adult F. gigantica. Therefore, FgCatL1H and its MoAb may be used for immunodiagnosis of both early and late fasciolosis in ruminants and humans.

  13. 1H(d,2p)n reaction at 2 GeV deuteron energy

    International Nuclear Information System (INIS)

    Erohuml, J.; Fodor, Z.; Koncz, P.; Seres, Z.; Perdrisat, C.F.; Punjabi, V.; Boudard, A.; Bonin, B.; Garcon, M.; Lombard, R.; Mayer, B.; Terrien, Y.; Tomasi, E.; Boivin, M.; Yonnet, J.; Bhang, H.C.; Youn, M.; Belostotsky, S.L.; Grebenuk, O.G.; Nikulin, V.N.; Kudin, L.G.

    1994-01-01

    The 1 H(d,2p)n deuteron breakup reaction was measured at 2 GeV deuteron energy in a kinematically complete experiment. Fivefold differential cross sections are given in a wide range of kinematical variables and analyzed in terms of impulse approximation and NN rescattering. The deuteron momentum density was determined and deviations were found depending on the value of the four-momentum transfer |t| in the scattering process. At low |t| the momentum densities are in good agreement with the impulse approximation whereas large discrepancies were found above q∼200 MeV/c when the four-momentum transfer was large. Various possible origins of the anomalous behavior at high q values are discussed

  14. Chronological change of brain abscess in {sup 1}H magnetic resonance spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Akutsu, H.; Matsumura, A.; Isobe, T.; Takano, S.; Nose, T. [Department of Neurosurgery, Institute of Clinical Medicine, University of Tsukuba, Tennodai, Tsukuba, Ibaraki (Japan); Anno, I.; Itai, Y. [Department of Radiology, Institute of Clinical Medicine, University of Tsukuba, Tennodai, Tsukuba, Ibaraki (Japan)

    2002-07-01

    We studied chronological magnetic resonance spectral changes in brain abscesses before and after medical and/or surgical treatment. We examined five patients with MRI imaging and {sup 1}H magnetic resonance spectroscopy (MRS) on two or more occasions, using two volume-of-interest patterns, and saw chronological changes related to the evolution of the abscess. A spectrum specific for brain abscess was found in three of the five cases, while two showed a single lactate peak in the first study. In two cases, phenylalanine or alanine appeared in the second study. We observed the disappearance of the specific spectra and a single lactate peak following surgery. Only one patient showed different spectra in different volume of interest. (orig.)

  15. Faster metabolite (1H transverse relaxation in the elder human brain.

    Directory of Open Access Journals (Sweden)

    Małgorzata Marjańska

    Full Text Available (1H magnetic resonance spectroscopy (MRS is unique among imaging modalities because signals from several metabolites are measured during a single examination period. Each metabolite reflects a distinct intracellular process. Furthermore transverse (T2 relaxation times probe the viability of the cell microenvironment, e.g., the viscosity of the cellular fluids, the microscopic susceptibility distribution within the cells, and the iron content. In this study, T2s of brain metabolites were measured in the occipital lobe of eighteen young and fourteen elderly subjects at a field strength of 4 tesla. The T2s of N-acetylaspartate, total creatine, and total choline were 23%, 16% and 10% shorter in elderly than in young subjects. The findings of this study suggest that noninvasive detection of T2 provides useful biological information on changes in the cellular microenvironment that take place during aging.

  16. Nuclear localization of human DNA mismatch repair protein exonuclease 1 (hEXO1)

    DEFF Research Database (Denmark)

    Knudsen, Nina Østergaard; Nielsen, Finn Cilius; Vinther, Lena

    2007-01-01

    interaction with hMLH1 and we show that defective nuclear localization of hEXO1 mutant proteins could be rescued by hMLH1 or hMSH2. Both hEXO1 and hMLH1 form complexes with the nuclear import factors importin beta/alpha1,3,7 whereas hMSH2 specifically recognizes importin beta/alpha3. Taken together, we infer...... that hEXO1, hMLH1 and hMSH2 form complexes and are imported to the nucleus together, and that redundant NLS import signals in the proteins may safeguard nuclear import and thereby MMR activity....

  17. 1H NMR studies of human lysozyme: Spectral assignment and comparison with hen lysozyme

    International Nuclear Information System (INIS)

    Redfield, C.; Dobson, C.M.

    1990-01-01

    Complete main-chain (NH and αCH) 1 H NMR assignments are reported for the 130 residues of human lysozyme, along with extensive assignments for side-chain protons. Analysis of 2-D NOESY experiments shows that the regions of secondary structure for human lysozyme in solution are essentially identical with those found previously in a similar study of hen lysozyme and are in close accord with the structure of the protein reported previously from x-ray diffraction studies in the crystalline state. Comparison of the chemical shifts, spin-spin coupling constants, and hydrogen exchange behavior are also consistent with closely similar structures for the two proteins in solution. In a number of cases specific differences in the NMR parameters between hen and human lysozymes can be correlated with specific differences observed in the crystal structures

  18. Aquachloridobis[5-(2-pyridyl-1H-tetrazolato-κN1]iron(III

    Directory of Open Access Journals (Sweden)

    Bo Wang

    2009-08-01

    Full Text Available The title compound, [Fe(C6H4N52Cl(H2O], was synthesized by hydrothermal reaction of FeCl3 with 2-(1H-tetrazol-5-ylpyridine. The iron(III metal centre exhibits a distorted octahedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetrazole rings are nearly coplanar [dihedral angles = 4.32 (15 and 5.04 (14°]. In the crystal structure, intermolecular O—H...N hydrogen bonds link the complex molecules into a two-dimensional network parallel to (100.

  19. Assessing Heterogeneity of Osteolytic Lesions in Multiple Myeloma by 1H HR-MAS NMR Metabolomics

    Directory of Open Access Journals (Sweden)

    Laurette Tavel

    2016-10-01

    Full Text Available Multiple myeloma (MM is a malignancy of plasma cells characterized by multifocal osteolytic bone lesions. Macroscopic and genetic heterogeneity has been documented within MM lesions. Understanding the bases of such heterogeneity may unveil relevant features of MM pathobiology. To this aim, we deployed unbiased 1H high-resolution magic-angle spinning (HR-MAS nuclear magnetic resonance (NMR metabolomics to analyze multiple biopsy specimens of osteolytic lesions from one case of pathological fracture caused by MM. Multivariate analyses on normalized metabolite peak integrals allowed clusterization of samples in accordance with a posteriori histological findings. We investigated the relationship between morphological and NMR features by merging morphological data and metabolite profiling into a single correlation matrix. Data-merging addressed tissue heterogeneity, and greatly facilitated the mapping of lesions and nearby healthy tissues. Our proof-of-principle study reveals integrated metabolomics and histomorphology as a promising approach for the targeted study of osteolytic lesions.

  20. Determination of rate constants of N-alkylation of primary amines by 1H NMR spectroscopy.

    Science.gov (United States)

    Li, Chenghong

    2013-09-05

    Macromolecules containing N-diazeniumdiolates of secondary amines are proposed scaffolds for controlled nitrogen oxide (NO) release medical applications. Preparation of these compounds often involves converting primary amine groups to secondary amine groups through N-alkylation. However, N-alkylation results in not only secondary amines but tertiary amines as well. Only N-diazeniumdiolates of secondary amines are suitable for controlled NO release; therefore, the yield of secondary amines is crucial to the total NO load of the carrier. In this paper, (1)H NMR spectroscopy was used to estimate the rate constants for formation of secondary amine (k1) and tertiary amine (k2) for alkylation reagents such as propylene oxide (PO), methyl acrylate (MA), and acrylonitrile (ACN). At room temperature, the ratio of k2/k1 for the three reactions was found to be around 0.50, 0.026, and 0.0072.

  1. Synthesis of aryl-1H-1,2,3-triazoles via 1,3-dipolar cycloaddition

    Directory of Open Access Journals (Sweden)

    Wagner O. Valença

    2012-06-01

    Full Text Available A series of Aryl-1H-1,2,3-triazoles were prepared from the reaction between aril-azide (1 with 1.5 equiv. of terminal alkynes (2a-o. The reactions carried out at room temperature and in the presence of CuI (10 mol% in acetonitrile. The compounds (3a-o were obtained in moderate-to-good yields (50-94%. In general, not was observed significant inductive effect on the reactivity of the alkynes (2a-f. The alcohol alkynes (2i-k showed moderate yields 50-72%. On the other hand, the reaction with alkyl alkynes (2m,n furnished the compounds (3m and (3n in excellent yields of 89% and 90%, respectively.

  2. [(1)H-MRS study of auditory cortex in patients with presbycusis].

    Science.gov (United States)

    Chen, Xian-ming; Dou, Xiao-qing; Liang, Yong-hui; Zhang, Li-wei; Luo, Bi-qiang; Deng, Yi-hong

    2012-10-01

    To study the metabolic changes of auditory cortex in patients with presbycusis by using proton magnetic resonance spectroscopy ((1)H-MRS). Ten normal hearing volunteers (youth group), 10 normal hearing of elderly (aged group) and 8 patients with presbycusis (presbycusis group) were checked with proton magnetic resonance spectroscopy. N-acetylaspartic acid (NAA), creatine (Cr), choline (Cho), γ-aminobutyric acid (GABA), glutamic acid (Glu) compound were measured. The differences between the groups were semi-quantitatively analyzed. When compared with youth group, reduced NAA/Cr, increased Cho/Cr were found in the aged group and presbycusis group (P presbycusis group and youth group (P 0.05). When compared with aged group, the metabolic changes of auditory cortex in patients with presbycusis were remarkable (P presbycusis.

  3. 1H-13C NMR-based profiling of biotechnological starch utilization

    DEFF Research Database (Denmark)

    Sundekilde, Ulrik K.; Meier, Sebastian

    2016-01-01

    Starch is used in food-and non-food applications as a renewable and degradable source of carbon and energy. Insight into the chemical detail of starch degradation remains challenging as the starch constituents amylose and amylopectin are homopolymers. We show that considerable molecular detail...... of starch fragmentation can be obtained from multivariate analysis of spectral features in optimized 1H-13C NMR spectroscopy of starch fragments to identify relevant features that distinguish processes in starch utilization. As a case study, we compare the profiles of starch fragments in commercial beer...... samples. Spectroscopic profiles of homooligomeric starch fragments can be excellent indicators of process conditions. In addition, differences in the structure and composition of starch fragments have predictive value for down-stream process output such as ethanol production from starch. Thus, high...

  4. Characterization of cellulose acetate obtained from sugarcane bagasse by 1H-NMR

    International Nuclear Information System (INIS)

    Cerqueira, Daniel A.; Rodrigues Filho, Guimes; Carvalho, Rui A.; Valente, Artur J.M.

    2009-01-01

    Cellulose from sugarcane bagasse was used for synthesizing cellulose acetate with different degrees of substitution, which were characterized by 1 H-NMR through the relationship between the peak areas of the hydrogen atoms present at the acetate groups (-(C=O)OCH 3 ) and the peaks of the hydrogen bonded to the carbon atoms of the glycosidic rings. Suppression was carried out in order to remove the peak of residual water in the materials and the peak related to impurities in cellulose triacetate. Degree of substitution values obtained through the resonance deconvolution were compared to those obtained by chemical determination through an acid-base titration. The determined degrees of substitution of the cellulose samples were 2.94 and 2.60. (author)

  5. Detection of counterfeit brand spirits using 1H NMR fingerprints in comparison to sensory analysis.

    Science.gov (United States)

    Kuballa, Thomas; Hausler, Thomas; Okaru, Alex O; Neufeld, Maria; Abuga, Kennedy O; Kibwage, Isaac O; Rehm, Jürgen; Luy, Burkhard; Walch, Stephan G; Lachenmeier, Dirk W

    2018-04-15

    Beverage fraud involving counterfeiting of brand spirits is an increasing problem not only due to deception of the consumer but also because it poses health risks e.g. from possible methanol admixture. Suspicious spirit samples from Russia and Kenya were analysed using 1 H nuclear magnetic resonance (NMR) spectroscopy in comparison to authentic products. Using linear regression analysis of spectral integral values, 4 counterfeited samples from Russia and 2 from Kenya were easily identifiable with R 2  counterfeited and authentic samples but the assessors were unable to correctly identify the counterfeited product in the majority of cases. An important conclusion is that consumers cannot assumed to be self-responsible when consuming counterfeit alcohol because there is no general ability to organoleptically detect counterfeit alcohol. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Complete sequence-specific 1H NMR assignments for human insulin

    International Nuclear Information System (INIS)

    Kline, A.D.; Justice, R.M. Jr.

    1990-01-01

    Solvent conditions where human insulin could be studied by high-resolution NMR were determined. Both low pH and addition of acetonitrile were required to overcome the protein's self-association and to obtain useful spectra. Two hundred eighty-six 1 H resonances were located and assigned to specific sites on the protein by using two-dimensional NMR methods. The presence and position of numerous d NN sequential NOE's indicate that the insulin conformation seen in crystallographic studies is largely retained under these solution conditions. Slowly exchanging protons were observed for seven backbone amide protons and were assigned to positions A15 and A16 and to positions B15-B19. These amides all occur within helical regions of the protein

  7. 1H NMR quantification in very dilute toxin solutions: application to anatoxin-a analysis.

    Science.gov (United States)

    Dagnino, Denise; Schripsema, Jan

    2005-08-01

    A complete procedure is described for the extraction, detection and quantification of anatoxin-a in biological samples. Anatoxin-a is extracted from biomass by a routine acid base extraction. The extract is analysed by GC-MS, without the need of derivatization, with a detection limit of 0.5 ng. A method was developed for the accurate quantification of anatoxin-a in the standard solution to be used for the calibration of the GC analysis. 1H NMR allowed the accurate quantification of microgram quantities of anatoxin-a. The accurate quantification of compounds in standard solutions is rarely discussed, but for compounds like anatoxin-a (toxins with prices in the range of a million dollar a gram), of which generally only milligram quantities or less are available, this factor in the quantitative analysis is certainly not trivial. The method that was developed can easily be adapted for the accurate quantification of other toxins in very dilute solutions.

  8. {sup 1}H qNMR and chemometric analyses of urban wastewater

    Energy Technology Data Exchange (ETDEWEB)

    Alves Filho, Elenilson G.; Silva, Lorena M. A.; Venâncio, Tiago; Carneiro, Renato L.; Ferreira, Antonio G., E-mail: elenilson.godoy@yahoo.com.br [Universidade Federal de São Carlos (UFSCar), São Carlos, SP (Brazil). Departamento de Química; Sartori, Luci [Serviço Autônomo de Água e Esgoto de São Carlos (SAAE), São Carlos, SP (Brazil)

    2015-07-01

    The industrial development, urbanization and agriculture play a major role in the degradation of the global environmental. Thus, the wastewater treatments need to be monitored continuously to ensure efficient operation. This manuscript presents an application of {sup 1}H nuclear magnetic resonance (NMR) associated with chemometric and quantitative analyses to study the wastewater before and after the sewage treatment plant (STP). The concentration of compounds related to organic matter degradation ranged with treatment and seasonality. Anomalous discharges and the influence of storm water on the sewage composition were further identified. All the variations indicated that the employed procedure might be useful to enhance the effectiveness of STPs, plan prevention actions for equipment protection and preserve the environment. (author)

  9. Pectins from apple pomace - characterization by 13C and 1H NMR spectroscopy

    International Nuclear Information System (INIS)

    Marcon, M.V.; Carneiro, P.I.B.; Wosiacki, G.; Beleski-Carneiro, E.; Petkowicz, C.L.O.

    2005-01-01

    Pectins were extracted from apple pomace flour with 5% (w/v) aqueous citric acid solutions under different time and temperature according to an experimental design (factorial 2 2 with triplicate of central point). Monosaccharide composition of fractions was determined by colorimetric analysis and gas chromatography. The structure of pectins was studied by NMR spectroscopy. The degree of esterification (DE=30.5-55.9), determined by FT-IR spectroscopy, was indirectly correlated with increasing temperature and time of extraction, showing that drastic conditions for extraction promote hydrolysis of esterified units. High content of galacturonic acid is consistent with the smooth region of the polysaccharide. 13 C and 1 H NMR spectroscopy confirmed the presence of uronic acids in the free and methyl ester forms. NMR data also showed the presence of arabinan and galactan as side chains. (author)

  10. Synthesis of new 1H-1,2,3-triazole-1,4-naphthoquinones

    Directory of Open Access Journals (Sweden)

    Wagner O. Valença

    2012-06-01

    Full Text Available In this work, were synthesized new 1H-1,2,3-triazole-1,4-naphthoquinones via 1,3-dipolar cycloaddition reaction using CuI/acetonitrile without addition of base or ligand. The compounds (3a-i were obtained in moderate-to-good yields 45-92%. To prepare (3d, we obtain a mixture of (3d and (4 in a ratio 3:1, that it was difficult to separate. The low yield for the compound (3f can be also justified based in the formation of aminonaphthoquinone (4. The acetylation of (3h and (3i afforded the compounds (5 and (6 in 77% and 35% of yields, respectively. The low yield of (6 was due to formation of 35 % of the elimination product (7.

  11. Complete 1H NMR assignments of pyrrolizidine alkaloids and a new eudesmanoid from Senecio polypodioides.

    Science.gov (United States)

    Villanueva-Cañongo, Claudia; Pérez-Hernández, Nury; Hernández-Carlos, Beatriz; Cedillo-Portugal, Ernestina; Joseph-Nathan, Pedro; Burgueño-Tapia, Eleuterio

    2014-05-01

    Chemical investigation of the aerial parts of Senecio polypodioides lead to the isolation of the new eudesmanoid 1β-angeloyloxyeudesm-7-ene-4β,9α-diol (1) and the known dirhamnosyl flavonoid lespidin (3), while from roots, the known 7β-angeloyloxy-1-methylene-8α-pyrrolizidine (5) and sarracine N-oxide (6), as well as the new neosarracine N-oxide (8), were obtained. The structure of 1 and 8 was elucidated by spectral means. Complete assignments of the (1)H NMR data for 5, 6, sarracine (7), and 8 were made using one-dimensional and two-dimensional NMR experiments and by application of the iterative full spin analysis of the PERCH NMR software. Copyright © 2014 John Wiley & Sons, Ltd.

  12. Predicting Fuel Ignition Quality Using 1H NMR Spectroscopy and Multiple Linear Regression

    KAUST Repository

    Abdul Jameel, Abdul Gani

    2016-09-14

    An improved model for the prediction of ignition quality of hydrocarbon fuels has been developed using 1H nuclear magnetic resonance (NMR) spectroscopy and multiple linear regression (MLR) modeling. Cetane number (CN) and derived cetane number (DCN) of 71 pure hydrocarbons and 54 hydrocarbon blends were utilized as a data set to study the relationship between ignition quality and molecular structure. CN and DCN are functional equivalents and collectively referred to as D/CN, herein. The effect of molecular weight and weight percent of structural parameters such as paraffinic CH3 groups, paraffinic CH2 groups, paraffinic CH groups, olefinic CH–CH2 groups, naphthenic CH–CH2 groups, and aromatic C–CH groups on D/CN was studied. A particular emphasis on the effect of branching (i.e., methyl substitution) on the D/CN was studied, and a new parameter denoted as the branching index (BI) was introduced to quantify this effect. A new formula was developed to calculate the BI of hydrocarbon fuels using 1H NMR spectroscopy. Multiple linear regression (MLR) modeling was used to develop an empirical relationship between D/CN and the eight structural parameters. This was then used to predict the DCN of many hydrocarbon fuels. The developed model has a high correlation coefficient (R2 = 0.97) and was validated with experimentally measured DCN of twenty-two real fuel mixtures (e.g., gasolines and diesels) and fifty-nine blends of known composition, and the predicted values matched well with the experimental data.

  13. Multivariate modelling with 1H NMR of pleural effusion in murine cerebral malaria

    Directory of Open Access Journals (Sweden)

    Ghosh Soumita

    2011-11-01

    Full Text Available Abstract Background Cerebral malaria is a clinical manifestation of Plasmodium falciparum infection. Although brain damage is the predominant pathophysiological complication of cerebral malaria (CM, respiratory distress, acute lung injury, hydrothorax/pleural effusion are also observed in several cases. Immunological parameters have been assessed in pleural fluid in murine models; however there are no reports of characterization of metabolites present in pleural effusion. Methods 1H NMR of the sera and the pleural effusion of cerebral malaria infected mice were analyzed using principal component analysis, orthogonal partial least square analysis, multiway principal component analysis, and multivariate curve resolution. Results It has been observed that there was 100% occurrence of pleural effusion (PE in the mice affected with CM, as opposed to those are non-cerebral and succumbing to hyperparasitaemia (NCM/HP. An analysis of 1H NMR and SDS-PAGE profile of PE and serum samples of each of the CM mice exhibited a similar profile in terms of constituents. Multivariate analysis on these two classes of biofluids was performed and significant differences were detected in concentrations of metabolites. Glucose, creatine and glutamine contents were high in the PE and lipids being high in the sera. Multivariate curve resolution between sera and pleural effusion showed that changes in PE co-varied with that of serum in CM mice. The increase of glucose in PE is negatively correlated to the glucose in serum in CM as obtained from the result of multiway principal component analysis. Conclusions This study reports for the first time, the characterization of metabolites in pleural effusion formed during murine cerebral malaria. The study indicates that the origin of PE metabolites in murine CM may be the serum. The loss of the components like glucose, glutamine and creatine into the PE may worsen the situation of patients, in conjunction with the enhanced

  14. The peculiar radio-loud narrow line Seyfert 1 galaxy 1H 0323+342

    Energy Technology Data Exchange (ETDEWEB)

    Paliya, Vaidehi S.; Stalin, C. S. [Indian Institute of Astrophysics, Block-II, Koramangala, Bangalore-560034 (India); Sahayanathan, S. [Astrophysical Science Division, Bhabha Atomic Research Center, Mumbai-400085 (India); Parker, M. L.; Fabian, A. C. [Institute of Astronomy, Madingley Road, Cambridge CB3 0HA (United Kingdom); Anjum, Ayesha [Department of Physics, Christ University, Bangalore-560029 (India); Pandey, S. B., E-mail: vaidehi@iiap.res.in [Aryabhatta Research Institute of Observational Sciences, Manora peak, Nainital-263129 (India)

    2014-07-10

    We present a multiwavelength study of the radio-loud narrow-line Seyfert 1 galaxy (NLSy1) 1H 0323+342, detected by the Fermi Gamma-Ray Space Telescope. Multiband light curves show many orphan X-ray and optical flares having no corresponding γ-ray counterparts. Such anomalous variability behavior can be due to different locations of the emission region from the central source. During a large flare, a γ-ray flux doubling timescale as small as ∼3 hr is noticed. We built spectral energy distributions (SEDs) during different activity states and modeled them using a one-zone leptonic model. The shape of the optical/UV component of the SEDs is dominated by accretion disk emission in all the activity states. In the X-ray band, significant thermal emission from the hot corona is inferred during quiescent and first flaring states; however, during subsequent flares, the nonthermal jet component dominates. The γ-ray emission in all the states can be well explained by inverse-Compton scattering of accretion disk photons reprocessed by the broad-line region. The source showed violent intra-night optical variability, coinciding with one of the high γ-ray activity states. An analysis of the overall X-ray spectrum fitted with an absorbed power-law plus relativistic reflection component hints at the presence of an Fe Kα line and returns a high black hole spin value of a = 0.96 ± 0.14. We argue that 1H 0323+342 possesses dual characteristics, akin to both flat-spectrum radio quasars (FSRQs) and radio-quiet NLSy1 galaxies, though at a low jet power regime compared to powerful FSRQs.

  15. Quantification of dextrose in model solution by 1H MR spectroscopy at 1.5T

    International Nuclear Information System (INIS)

    Lee, Kyung Hee; Cho, Soon Gu; Kim, Hyung Jin; Suh, Chang Hae; Kim, Yong Seong; Lee, Jung Hee

    2002-01-01

    To evaluate the feasibility of proton magnetic resonance spectroscopy ( 1 H-MRS) using a 1.5T magnetic resonance (MR) imager for quantification of the contents of model solutions. We prepared model solutions of dextrose +water and dextrose +water + ethanol at dextrose concentrations of 0.01% to 50% and 0.01% to 20%, respectively. Using these solutions and a 1.5T MR imager together with a high-resolution nuclear magnetic resonance (NMR) spectroscope, we calculated the ratios of dextrose to water peak, (dextrose +ethanol) to water peak, and (dextrose + ethanol) to ethanol peak, as seen on MR and NMR spectra, analysing the relationships between dextrose concentration and the ratios of peaks, and between the ratios of the peaks seen on MR spectra and those seen on NMR spectra. Changes in the ratios between dextrose concentration and dextrose to water peak, (dextrose + ethanol) to water peak and (dextrose + ethanol) to ethanol peak, as seen on MR spectra, were statistically significant, and there was good linear regression. There was also close correlation between the ratios of the observed on MR and NMR spectra. The results depict the quantification of dextrose concentration according to the ratios of spectral peaks obtained by proton MRS at 1.5T. Using proton MRS at 1.5T, and on the basis of the ratios of spectcal peaks, it was possible to quantify the concentration of dextrose in model solutions of dextrose + water and dextrose + water+ ethanol. The results of this study suggest that for quantifying the contents of biofluids, the use of low-tesla 1 H-MRS is feasible

  16. A 1H nuclear magnetic resonance study of structural and organisational changes in the cell

    International Nuclear Information System (INIS)

    Tunnah, Susan K.

    2000-01-01

    Increasing importance is being placed on understanding the role of membrane lipids in many different areas of biochemistry. It is of interest to determine what interactions may occur between membrane lipids and drug species. Furthermore, an increasing body of evidence suggests that membrane lipids are involved in the pathology of numerous diseases such as rheumatoid arthritis, cancer and HIV. Clearly, the more information available on the mechanisms involved in diseases, the greater the potential for identifying a cure or even a prevention. 1 H nuclear magnetic resonance (NMR) spectroscopy was used to study the alterations in membrane lipid organisation and structure in intact, viable cultured cells. Changes in the 1 H NMR spectra and the spin-lattice relaxation measurements of the human K562 and the rat FRTL-5 cell lines were observed on the addition of the fatty acid species: triolein, evening primrose oil, arachidonic acid and ITF 1779. Results indicate that the membrane lipids are reorganised to accommodate the interpolation of these molecules. The spatial arrangement adopted by each of these species appeared to dictate its effect on the lipids. Doxorubicin and menadione, both known to cause oxidative stress, were added to K562 cells. Although both agents are known to act by different mechanisms, the NMR data and scanning electron microscopy suggested that both caused similar alterations in the membrane organisation and lipid fluidity. Protrusions were formed indicating areas of weakness in the membrane. Spin-echo NMR was employed to investigate the action of the thiol-containing compounds, penicillamine, captopril and N-acetylcysteine in erythrocytes under conditions of oxidative stress. Results indicate that while captopril acts as a free radical scavenger, penicillamine may act as either oxidant or reductant. N-acetylcysteine was observed to act as a reducing agent. (author)

  17. A {sup 1}H nuclear magnetic resonance study of structural and organisational changes in the cell

    Energy Technology Data Exchange (ETDEWEB)

    Tunnah, Susan K

    2000-07-01

    Increasing importance is being placed on understanding the role of membrane lipids in many different areas of biochemistry. It is of interest to determine what interactions may occur between membrane lipids and drug species. Furthermore, an increasing body of evidence suggests that membrane lipids are involved in the pathology of numerous diseases such as rheumatoid arthritis, cancer and HIV. Clearly, the more information available on the mechanisms involved in diseases, the greater the potential for identifying a cure or even a prevention. {sup 1}H nuclear magnetic resonance (NMR) spectroscopy was used to study the alterations in membrane lipid organisation and structure in intact, viable cultured cells. Changes in the {sup 1}H NMR spectra and the spin-lattice relaxation measurements of the human K562 and the rat FRTL-5 cell lines were observed on the addition of the fatty acid species: triolein, evening primrose oil, arachidonic acid and ITF 1779. Results indicate that the membrane lipids are reorganised to accommodate the interpolation of these molecules. The spatial arrangement adopted by each of these species appeared to dictate its effect on the lipids. Doxorubicin and menadione, both known to cause oxidative stress, were added to K562 cells. Although both agents are known to act by different mechanisms, the NMR data and scanning electron microscopy suggested that both caused similar alterations in the membrane organisation and lipid fluidity. Protrusions were formed indicating areas of weakness in the membrane. Spin-echo NMR was employed to investigate the action of the thiol-containing compounds, penicillamine, captopril and N-acetylcysteine in erythrocytes under conditions of oxidative stress. Results indicate that while captopril acts as a free radical scavenger, penicillamine may act as either oxidant or reductant. N-acetylcysteine was observed to act as a reducing agent. (author)

  18. Complex UV/X-ray variability of 1H 0707-495

    Science.gov (United States)

    Pawar, P. K.; Dewangan, G. C.; Papadakis, I. E.; Patil, M. K.; Pal, Main; Kembhavi, A. K.

    2017-12-01

    We study the relationship between the UV and X-ray variability of the narrow-line Seyfert 1 galaxy 1H 0707-495. Using a year-long Swift monitoring and four long XMM-Newton observations, we perform cross-correlation analyses of the UV and X-ray light curves, on both long and short time-scales. We also perform time-resolved X-ray spectroscopy on 1-2 ks scale, and study the relationship between the UV emission and the X-ray spectral components - soft X-ray excess and a power law. We find that the UV and X-ray variations anticorrelate on short, and possibly on long time-scales as well. Our results rule out reprocessing as the dominant mechanism for the UV variability, as well as the inward propagating fluctuations in the accretion rate. Absence of a positive correlation between the photon index and the UV flux suggests that the observed UV emission is unlikely to be the seed photons for the thermal Comptonization. We find a strong correlation between the continuum flux and the soft-excess temperature which implies that the soft excess is most likely the reprocessed X-ray emission in the inner accretion disc. Strong X-ray heating of the innermost regions in the disc, due to gravitational light bending, appears to be an important effect in 1H 0707-495, giving rise to a significant fraction of the soft excess as reprocessed thermal emission. We also find indications for a non-static, dynamic X-ray corona, where either the size or height (or both) vary with time.

  19. Localized proton 1H MR spectroscopy in different regions of the human brain

    International Nuclear Information System (INIS)

    Fang Hong; Guo Qinglin; Zhang Guixiang

    1997-01-01

    To study the 1 H MR spectrum of normal human brain and the concentration and distribution of main metabolites using 1 H MR spectroscopy eighteen healthy human brains were examined by conventional 1.5 T MRI system. Volume of interest (VOI) included temporal lobe (mainly gray matter), thalamus, cerebellum as well as white matter. Proton MR spectroscopy can detect a variety of metabolites in human brain in vivo. The main detectable metabolites were N-acetyl-aspartate (NAA: at 2.02 ppm), cholineontaining compounds (Cho: at 3.2 ppm), phospho-creating and creatine (PCr + Cr: at 3.0 ppm), glutamine and glutamate (Gln + Glu: at 2.34-2.45 ppm), lipids (Lip: at 1.0 ppm) and lactate (Lac: at 1.3 ppm). the metabolite concentration varied in different parts of the brain. The relative signal intensity calculation showed that: NAA/Cho ratio is the highest in gray matter and lowest in cerebellun. Cr/Cho is the highest in cerebellum and lowest in white matter. The assumed creatine concentration is 10 mmol/L for gray matter and cerebellum, 11 mmol/L for white matter and thalanmus, the absolute concentration of NAA in the brain is about 13-23 mmol/L, and is higher in gray matter than in cerebellum and thalamus. Proton MR spectroscopy is a new noninvasive method which can be used to detect a number of chemical compounds pertaining to energy metabolism, free amino acids, fatty acids and neurotransmitters in the brain. It is useful to assess the cerebral biochemical changes in vivo both in healthy subjects and in patients with various brain disease

  20. Metabolic profiling studies on the toxicological effects of realgar in rats by 1H NMR spectroscopy

    International Nuclear Information System (INIS)

    Wei Lai; Liao Peiqiu; Wu Huifeng; Li Xiaojing; Pei Fengkui; Li Weisheng; Wu Yijie

    2009-01-01

    The toxicological effects of realgar after intragastrical administration (1 g/kg body weight) were investigated over a 21 day period in male Wistar rats using metabonomic analysis of 1 H NMR spectra of urine, serum and liver tissue aqueous extracts. Liver and kidney histopathology examination and serum clinical chemistry analyses were also performed. 1 H NMR spectra and pattern recognition analyses from realgar treated animals showed increased excretion of urinary Kreb's cycle intermediates, increased levels of ketone bodies in urine and serum, and decreased levels of hepatic glucose and glycogen, as well as hypoglycemia and hyperlipoidemia, suggesting the perturbation of energy metabolism. Elevated levels of choline containing metabolites and betaine in serum and liver tissue aqueous extracts and increased serum creatine indicated altered transmethylation. Decreased urinary levels of trimethylamine-N-oxide, phenylacetylglycine and hippurate suggested the effects on the gut microflora environment by realgar. Signs of impairment of amino acid metabolism were supported by increased hepatic glutamate levels, increased methionine and decreased alanine levels in serum, and hypertaurinuria. The observed increase in glutathione in liver tissue aqueous extracts could be a biomarker of realgar induced oxidative injury. Serum clinical chemistry analyses showed increased levels of lactate dehydrogenase, aspartate aminotransferase, and alkaline phosphatase as well as increased levels of blood urea nitrogen and creatinine, indicating slight liver and kidney injury. The time-dependent biochemical variations induced by realgar were achieved using pattern recognition methods. This work illustrated the high reliability of NMR-based metabonomic approach on the study of the biochemical effects induced by traditional Chinese medicine

  1. The severity of retinal degeneration in Rp1h gene-targeted mice is dependent on genetic background.

    Science.gov (United States)

    Liu, Qin; Saveliev, Alexei; Pierce, Eric A

    2009-04-01

    The severity of disease in patients with retinitis pigmentosa (RP) can vary significantly, even among patients with the same primary mutations. It is hypothesized that modifier genes play important roles in determining the severity of RP, including the retinitis pigmentosa 1 (RP1) form of disease. To investigate the basis of variation in disease expression for RP1 disease, the authors generated congenic mice with a gene-targeted retinitis pigmentosa 1 homolog (Rp1h) allele (Rp1h(tm1Eap)) on several different genetic backgrounds and analyzed their retinal phenotypes. The Rp1h(tm1Eap) allele was placed onto the C57BL/6J, DBA1/J, and A/J backgrounds. Retinal function of the resultant congenic mice was evaluated using electroretinographic analyses. Retinal structure and ultrastructure were evaluated using light and electron microscopy. Rp1h protein location was determined with immunofluorescence microscopy. Analysis of the retinal phenotype of incipient congenic (N6) B6.129S-Rp1h(+/tm1Eap), DBA.129S(B6)-Rp1h(+/tm1Eap), and A.129S(B6)-Rp1h(+/tm1Eap) mice at 1 year of age showed retinal degeneration only in the A.129S(B6)-Rp1h(+/tm1Eap) mice. Further analyses revealed that the photoreceptors of the fully congenic A.129S(B6)-Rp1h(+/tm1Eap) mice show evidence of degeneration at 6 months of age and are almost completely lost by 18 months of age. In contrast, the photoreceptor cells in the fully congenic B6.129S-Rp1h(+/tm1Eap) mice remain healthy up to 18 months. The severity of the retinal degeneration caused by the Rp1h(tm1Eap) allele is notably dependent on genetic background. The development and characterization of the B6.129S-Rp1h(+/tm1Eap) and A.129S(B6)-Rp1h(+/tm1Eap) congenic mouse lines will facilitate identification of sequence alterations in genes that modify the severity of RP1 disease.

  2. [The therapeutic effect of HSV1-hGM-CSF combined with doxorubicin on the mouse breast cancer model].

    Science.gov (United States)

    Zhuang, X F; Zhang, S R; Liu, B L; Wu, J L; Li, X Q; Gu, H G; Shu, Y

    2018-03-23

    Objective: To evaluate the oncolytic effect of herpes simplex virus type 1 which carried recombined human granulocyte-macrophage colony-stimulating factor (HSV1-hGM-CSF) on the mouse breast cancer cell line 4T1 and compare the anticancer effects of HSV1-hGM-CSF, doxorubicin alone or combination on the breast cancer in mice. Methods: We investigated the cytotoxic effect on 4T1 cells in vitro, the cell growth, cell apoptosis and cell cycle of 4T1 cells treated with oncolytic HSV1-hGM-CSF at different MOIs (0, 0.5, 1 and 2) and doxorubicin at different concentrations (0, 2, 4 and 8 μg/ml). The effects of oncolytic HSV1-hGM-CSF and doxorubicin on the tumor growth, survival time and their side effects on the mouse breast cancer model were observed. Results: Both oncolytic HSV1-hGM-CSF and doxorubicin significantly inhibited the proliferation of 4T1 cells in vitro . Doxorubicin induced the G(2)/M phase arrest of 4T1 cells, while the cytotoxicity of oncolytic HSV1-hGM-CSF was no cell cycle-dependent.At day 16 after treatment with doxorubicin and HSV1-hGM-CSF, the tumor volume of 4T1 tumor bearing mice were (144.40±27.68)mm(3,) (216.80±57.18)mm(3,) (246.10±21.90)mm(3,) (327.50±44.24)mm(3,) (213.30±32.31)mm(3) and (495.80±75.87)mm(3) in the groups of doxorubicin combined with high dose HSV1-hGM-CSF, doxorubicin combined with low dose HSV1-hGM-CSF, doxorubicin alone, high dose HSV1-hGM-CSF alone, low dose HSV1-hGM-CSF alone and control, respectively.Compared with the control group, both doxorubicin and HSV1-hGM-CSF treatment exhibited significant reduction of primary tumor volume in vivo ( P CSF alone and low dose HSV1-hGM-CSF alone were significantly longer than that of control ( P CSF is observed in 4T1 mouse breast cancer.

  3. 12 CFR 702.105 - Weighted-average life of investments.

    Science.gov (United States)

    2010-01-01

    ... investment funds. (1) For investments in registered investment companies (e.g., mutual funds) and collective investment funds, the weighted-average life is defined as the maximum weighted-average life disclosed, directly or indirectly, in the prospectus or trust instrument; (2) For investments in money market funds...

  4. Receiver function estimated by maximum entropy deconvolution

    Institute of Scientific and Technical Information of China (English)

    吴庆举; 田小波; 张乃铃; 李卫平; 曾融生

    2003-01-01

    Maximum entropy deconvolution is presented to estimate receiver function, with the maximum entropy as the rule to determine auto-correlation and cross-correlation functions. The Toeplitz equation and Levinson algorithm are used to calculate the iterative formula of error-predicting filter, and receiver function is then estimated. During extrapolation, reflective coefficient is always less than 1, which keeps maximum entropy deconvolution stable. The maximum entropy of the data outside window increases the resolution of receiver function. Both synthetic and real seismograms show that maximum entropy deconvolution is an effective method to measure receiver function in time-domain.

  5. Maximum likelihood convolutional decoding (MCD) performance due to system losses

    Science.gov (United States)

    Webster, L.

    1976-01-01

    A model for predicting the computational performance of a maximum likelihood convolutional decoder (MCD) operating in a noisy carrier reference environment is described. This model is used to develop a subroutine that will be utilized by the Telemetry Analysis Program to compute the MCD bit error rate. When this computational model is averaged over noisy reference phase errors using a high-rate interpolation scheme, the results are found to agree quite favorably with experimental measurements.

  6. Kumaraswamy autoregressive moving average models for double bounded environmental data

    Science.gov (United States)

    Bayer, Fábio Mariano; Bayer, Débora Missio; Pumi, Guilherme

    2017-12-01

    In this paper we introduce the Kumaraswamy autoregressive moving average models (KARMA), which is a dynamic class of models for time series taking values in the double bounded interval (a,b) following the Kumaraswamy distribution. The Kumaraswamy family of distribution is widely applied in many areas, especially hydrology and related fields. Classical examples are time series representing rates and proportions observed over time. In the proposed KARMA model, the median is modeled by a dynamic structure containing autoregressive and moving average terms, time-varying regressors, unknown parameters and a link function. We introduce the new class of models and discuss conditional maximum likelihood estimation, hypothesis testing inference, diagnostic analysis and forecasting. In particular, we provide closed-form expressions for the conditional score vector and conditional Fisher information matrix. An application to environmental real data is presented and discussed.

  7. Maximum Power from a Solar Panel

    Directory of Open Access Journals (Sweden)

    Michael Miller

    2010-01-01

    Full Text Available Solar energy has become a promising alternative to conventional fossil fuel sources. Solar panels are used to collect solar radiation and convert it into electricity. One of the techniques used to maximize the effectiveness of this energy alternative is to maximize the power output of the solar collector. In this project the maximum power is calculated by determining the voltage and the current of maximum power. These quantities are determined by finding the maximum value for the equation for power using differentiation. After the maximum values are found for each time of day, each individual quantity, voltage of maximum power, current of maximum power, and maximum power is plotted as a function of the time of day.

  8. Fraction of free-base nicotine in fresh smoke particulate matter from the Eclipse "cigarette" by 1H NMR spectroscopy.

    Science.gov (United States)

    Pankow, James F; Barsanti, Kelley C; Peyton, David H

    2003-01-01

    Solution 1H NMR (proton-NMR) spectroscopy was used to measure the distribution of nicotine between its free-base and protonated forms at 20 degrees C in (a) water; (b) glycerin/water mixtures; and (c) puff-averaged "smoke" particulate matter (PM) produced by the Eclipse cigarette, a so-called "harm reduction" cigarette manufactured by R. J. Reynolds (RJR) Tobacco Co. Smoke PM from the Eclipse contains glycerin, water, nicotine, and numerous other components. Smoke PM from the Eclipse yielded a signal for the three N-methyl protons on nicotine at a chemical shift of delta (ppm) = 2.79 relative to a trimethylsilane standard. With alpha fb = fraction of the total liquid nicotine in free-base form, and alpha a = fraction in the acidic, monoprotonated NicH+ form, then alpha a + alpha fb approximately 1. (The diprotonated form of nicotine was assumed negligible.) When the three types of solutions were adjusted so that alpha a approximately 1, the N-methyl protons yielded delta a = 2.82 (Eclipse smoke PM); 2.79 (35% water/65% glycerin); and 2.74 (water). When the solutions were adjusted so that alpha fb approximately 1, the N-methyl protons yielded delta fb = 2.16 (Eclipse smoke PM); 2.13 (35% water/65% glycerin); and 2.10 (water). In all of the solutions, the rate of proton exchange between NicH+ and Nic was fast relative to the 1H-NMR chemical shift difference in hertz. Each solution containing both NicH+ and Nic thus yielded a single N-methyl peak at a delta given by delta = alpha a delta a + alpha fb delta fb so that delta varied linearly between delta a and delta fb. Since alpha fb = (delta a-delta)/(delta a-delta fb), then delta = 2.79 for the unadjusted Eclipse smoke PM indicates alpha fb approximately 0.04. The effective pH of the Eclipse smoke PM at 20 degrees C may then be calculated as pHeff = 8.06 + log[alpha fb/(1-alpha fb)] = 6.69, where 8.06 is the pKa of NicH+ in water at 20 degrees C. The measurements obtained for the puff-averaged Eclipse smoke PM

  9. Computation of the bounce-average code

    International Nuclear Information System (INIS)

    Cutler, T.A.; Pearlstein, L.D.; Rensink, M.E.

    1977-01-01

    The bounce-average computer code simulates the two-dimensional velocity transport of ions in a mirror machine. The code evaluates and bounce-averages the collision operator and sources along the field line. A self-consistent equilibrium magnetic field is also computed using the long-thin approximation. Optionally included are terms that maintain μ, J invariance as the magnetic field changes in time. The assumptions and analysis that form the foundation of the bounce-average code are described. When references can be cited, the required results are merely stated and explained briefly. A listing of the code is appended

  10. Nondestructive prediction and visualization of plumpness in live Eriocheir sinensis using low-field 1 H magnetic resonance imaging.

    Science.gov (United States)

    Zhang, Hongcai; Mei, Jun; Chen, Shunsheng; Wu, Xugan

    2018-02-06

    The plumpness of hepatopancreas and gonad tissues in live Chinese mitten crabs (Eriocheir sinensis) depends on the grading scale and its commercial value. In this work, a low-field T 1 -weighted 1 H magnetic resonance imaging (LF- 1 H MRI) technique was developed to nondestructively analyze the plumpness of hepatopancreas and gonad tissues in live E. sinensis. Both male and female E. sinensis were characterized by two-dimensional (2D) LF- 1 H MRI. Moreover, a three-dimensional (3D) LF- 1 H MRI model that quantitatively integrated the total volume of lipid tissues in live E. sinensis was used. The results showed 2D LF- 1 H MRI could accurately discriminate the plumpness of hepatopancreas and gonad tissues in live E. sinensis. The results of the 3D LF- 1 H MRI model displayed that the lipid volume of E. sinensis could be used to quantify lipid accumulation in lipid tissues. LF- 1 H MRI technology was successfully developed to accurately discriminate the development of E. sinensis hepatopancreas and gonad tissues in a nondestructive manner, indicating its application potential in grading commercial live crabs or advising crab farmers on breeding and fattening processes. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

  11. Histone HIST1H1C/H1.2 regulates autophagy in the development of diabetic retinopathy.

    Science.gov (United States)

    Wang, Wenjun; Wang, Qing; Wan, Danyang; Sun, Yue; Wang, Lin; Chen, Hong; Liu, Chengyu; Petersen, Robert B; Li, Jianshuang; Xue, Weili; Zheng, Ling; Huang, Kun

    2017-05-04

    Autophagy plays critical and complex roles in many human diseases, including diabetes and its complications. However, the role of autophagy in the development of diabetic retinopathy remains uncertain. Core histone modifications have been reported involved in the development of diabetic retinopathy, but little is known about the histone variants. Here, we observed increased autophagy and histone HIST1H1C/H1.2, an important variant of the linker histone H1, in the retinas of type 1 diabetic rodents. Overexpression of histone HIST1H1C upregulates SIRT1 and HDAC1 to maintain the deacetylation status of H4K16, leads to upregulation of ATG proteins, then promotes autophagy in cultured retinal cell line. Histone HIST1H1C overexpression also promotes inflammation and cell toxicity in vitro. Knockdown of histone HIST1H1C reduces both the basal and stresses (including high glucose)-induced autophagy, and inhibits high glucose induced inflammation and cell toxicity. Importantly, AAV-mediated histone HIST1H1C overexpression in the retinas leads to increased autophagy, inflammation, glial activation and neuron loss, similar to the pathological changes identified in the early stage of diabetic retinopathy. Furthermore, knockdown of histone Hist1h1c by siRNA in the retinas of diabetic mice significantly attenuated the diabetes-induced autophagy, inflammation, glial activation and neuron loss. These results indicate that histone HIST1H1C may offer a novel therapeutic target for preventing diabetic retinopathy.

  12. Average subentropy, coherence and entanglement of random mixed quantum states

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Lin, E-mail: godyalin@163.com [Institute of Mathematics, Hangzhou Dianzi University, Hangzhou 310018 (China); Singh, Uttam, E-mail: uttamsingh@hri.res.in [Harish-Chandra Research Institute, Allahabad, 211019 (India); Pati, Arun K., E-mail: akpati@hri.res.in [Harish-Chandra Research Institute, Allahabad, 211019 (India)

    2017-02-15

    Compact expressions for the average subentropy and coherence are obtained for random mixed states that are generated via various probability measures. Surprisingly, our results show that the average subentropy of random mixed states approaches the maximum value of the subentropy which is attained for the maximally mixed state as we increase the dimension. In the special case of the random mixed states sampled from the induced measure via partial tracing of random bipartite pure states, we establish the typicality of the relative entropy of coherence for random mixed states invoking the concentration of measure phenomenon. Our results also indicate that mixed quantum states are less useful compared to pure quantum states in higher dimension when we extract quantum coherence as a resource. This is because of the fact that average coherence of random mixed states is bounded uniformly, however, the average coherence of random pure states increases with the increasing dimension. As an important application, we establish the typicality of relative entropy of entanglement and distillable entanglement for a specific class of random bipartite mixed states. In particular, most of the random states in this specific class have relative entropy of entanglement and distillable entanglement equal to some fixed number (to within an arbitrary small error), thereby hugely reducing the complexity of computation of these entanglement measures for this specific class of mixed states.

  13. Effect of tank geometry on its average performance

    Science.gov (United States)

    Orlov, Aleksey A.; Tsimbalyuk, Alexandr F.; Malyugin, Roman V.; Leontieva, Daria A.; Kotelnikova, Alexandra A.

    2018-03-01

    The mathematical model of non-stationary filling of vertical submerged tanks with gaseous uranium hexafluoride is presented in the paper. There are calculations of the average productivity, heat exchange area, and filling time of various volumes tanks with smooth inner walls depending on their "height : radius" ratio as well as the average productivity, degree, and filling time of horizontal ribbing tank with volume 6.10-2 m3 with change central hole diameter of the ribs. It has been shown that the growth of "height / radius" ratio in tanks with smooth inner walls up to the limiting values allows significantly increasing tank average productivity and reducing its filling time. Growth of H/R ratio of tank with volume 1.0 m3 to the limiting values (in comparison with the standard tank having H/R equal 3.49) augments tank productivity by 23.5 % and the heat exchange area by 20%. Besides, we have demonstrated that maximum average productivity and a minimum filling time are reached for the tank with volume 6.10-2 m3 having central hole diameter of horizontal ribs 6.4.10-2 m.

  14. Rotational averaging of multiphoton absorption cross sections

    Energy Technology Data Exchange (ETDEWEB)

    Friese, Daniel H., E-mail: daniel.h.friese@uit.no; Beerepoot, Maarten T. P.; Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, University of Tromsø — The Arctic University of Norway, N-9037 Tromsø (Norway)

    2014-11-28

    Rotational averaging of tensors is a crucial step in the calculation of molecular properties in isotropic media. We present a scheme for the rotational averaging of multiphoton absorption cross sections. We extend existing literature on rotational averaging to even-rank tensors of arbitrary order and derive equations that require only the number of photons as input. In particular, we derive the first explicit expressions for the rotational average of five-, six-, and seven-photon absorption cross sections. This work is one of the required steps in making the calculation of these higher-order absorption properties possible. The results can be applied to any even-rank tensor provided linearly polarized light is used.

  15. Sea Surface Temperature Average_SST_Master

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Sea surface temperature collected via satellite imagery from http://www.esrl.noaa.gov/psd/data/gridded/data.noaa.ersst.html and averaged for each region using ArcGIS...

  16. Trajectory averaging for stochastic approximation MCMC algorithms

    KAUST Repository

    Liang, Faming

    2010-01-01

    to the stochastic approximation Monte Carlo algorithm [Liang, Liu and Carroll J. Amer. Statist. Assoc. 102 (2007) 305-320]. The application of the trajectory averaging estimator to other stochastic approximationMCMC algorithms, for example, a stochastic

  17. Should the average tax rate be marginalized?

    Czech Academy of Sciences Publication Activity Database

    Feldman, N. E.; Katuščák, Peter

    -, č. 304 (2006), s. 1-65 ISSN 1211-3298 Institutional research plan: CEZ:MSM0021620846 Keywords : tax * labor supply * average tax Subject RIV: AH - Economics http://www.cerge-ei.cz/pdf/wp/Wp304.pdf

  18. A practical guide to averaging functions

    CERN Document Server

    Beliakov, Gleb; Calvo Sánchez, Tomasa

    2016-01-01

    This book offers an easy-to-use and practice-oriented reference guide to mathematical averages. It presents different ways of aggregating input values given on a numerical scale, and of choosing and/or constructing aggregating functions for specific applications. Building on a previous monograph by Beliakov et al. published by Springer in 2007, it outlines new aggregation methods developed in the interim, with a special focus on the topic of averaging aggregation functions. It examines recent advances in the field, such as aggregation on lattices, penalty-based aggregation and weakly monotone averaging, and extends many of the already existing methods, such as: ordered weighted averaging (OWA), fuzzy integrals and mixture functions. A substantial mathematical background is not called for, as all the relevant mathematical notions are explained here and reported on together with a wealth of graphical illustrations of distinct families of aggregation functions. The authors mainly focus on practical applications ...

  19. MN Temperature Average (1961-1990) - Line

    Data.gov (United States)

    Minnesota Department of Natural Resources — This data set depicts 30-year averages (1961-1990) of monthly and annual temperatures for Minnesota. Isolines and regions were created using kriging and...

  20. MN Temperature Average (1961-1990) - Polygon

    Data.gov (United States)

    Minnesota Department of Natural Resources — This data set depicts 30-year averages (1961-1990) of monthly and annual temperatures for Minnesota. Isolines and regions were created using kriging and...

  1. 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.

  2. 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.

  3. Styrylpyrylium Salts: 1H and 13C NMR High-Resolution Spectroscopy (1D and 2D

    Directory of Open Access Journals (Sweden)

    Jean Claude W. Ouédraogo

    2010-01-01

    Full Text Available 1H and 13C NMR high-resolution spectroscopy (1D and 2D (1H, 1H-COSY, HSQC, HMBC for four styrylpyrylium perchlorates were carried out and signal attributions are reported. Chemical shifts observed on 13C NMR spectra for the styrylpyrylium salts were compared with net atomic charge for carbon obtained by AM1 semiempirical calculations. The position of the styryl group present low effect on chemical shifts for carbon atoms, while the presence of methyl group led to the unshielding of the substituted carbon.

  4. Comparison between the efficacy of two cleanup methods for the 1H NMR analysis of food samples contaminated with Cypermethrin

    International Nuclear Information System (INIS)

    Silva, M.M.; Figueroa-Villar, J.D.; Aguiar, A.P.; Riehl, C.A.S.

    2004-01-01

    This work aimed to study the use of 1 H NMR for the identification of cypermethrin in cooked foods. 1 H NMR is not commonly used in these cases, because food samples ready for consumption have complex substances, mainly lipids, which usually interfere with the identification of cypermethrin. Thus, we drew a comparison between the most applied method for the treatment of those samples and an alternative route that made possible the use of 1 H NMR in the identification of cypermethrin in a matrix consisting of rice, bean, and chicken, which allows the Forensic work for such cases.(author)

  5. Uso del 3-(2-isotiocianatoetil)-5-metoxi-1H-indol para el tratamiento de enfermedades neurodegenerativas

    OpenAIRE

    León Martínez, Rafael; Egea Maiquez, Javier; Buendía Abaitua, Izaskun; Parada, Esther; Navarro, Elisa

    2013-01-01

    La presente invención se refiere al uso del 3-(2- isotiocianatoetil)-5-metoxi-1H-indol o de una composición que comprende el 3-(2-isotiocianatoetil)- 5-metoxi-1H-indol para el tratamiento de enfermedades que cursan con declive de la capacidad cognitiva o motoras secundarias a degeneración neuronal. La presente invención también se refiere al uso del 3-(2-isotiocianatoetil)-5- metoxi-1H-indol para el tratamiento de otras enfermedades neurodegenerativas que c...

  6. Complete 1H and 13C NMR assignments and anti fungal activity of two 8-hydroxy flavonoids in mixture

    International Nuclear Information System (INIS)

    Johann, Susana; Smania Junior, Artur; Branco, Alexsandro

    2007-01-01

    A mixture of the two new flavonols 8-hydroxy-3, 4', 5, 6, 7-pentamethoxyflavone (1) and 8-hydroxy-3, 3', 4', 5, 6, 7-hexamethoxyflavone (2) was isolated from a commercial sample of Citrus aurantifolia. An array of one- ( 1 H NMR, { 1 H} -13 C NMR, and APT -13 C NMR) and two-dimensional NMR techniques (COSY, NOESY, HMQC and HMBC) was used to achieve the structural elucidation and the complete 1 H and 13 C chemical shift assignments of these natural compounds. In addition, the antifungal activity of these compounds against phytopathogenic and human pathogenic fungi was investigated. (author)

  7. Average Bandwidth Allocation Model of WFQ

    Directory of Open Access Journals (Sweden)

    Tomáš Balogh

    2012-01-01

    Full Text Available We present a new iterative method for the calculation of average bandwidth assignment to traffic flows using a WFQ scheduler in IP based NGN networks. The bandwidth assignment calculation is based on the link speed, assigned weights, arrival rate, and average packet length or input rate of the traffic flows. We prove the model outcome with examples and simulation results using NS2 simulator.

  8. Nonequilibrium statistical averages and thermo field dynamics

    International Nuclear Information System (INIS)

    Marinaro, A.; Scarpetta, Q.

    1984-01-01

    An extension of thermo field dynamics is proposed, which permits the computation of nonequilibrium statistical averages. The Brownian motion of a quantum oscillator is treated as an example. In conclusion it is pointed out that the procedure proposed to computation of time-dependent statistical average gives the correct two-point Green function for the damped oscillator. A simple extension can be used to compute two-point Green functions of free particles

  9. An approximate analytical approach to resampling averages

    DEFF Research Database (Denmark)

    Malzahn, Dorthe; Opper, M.

    2004-01-01

    Using a novel reformulation, we develop a framework to compute approximate resampling data averages analytically. The method avoids multiple retraining of statistical models on the samples. Our approach uses a combination of the replica "trick" of statistical physics and the TAP approach for appr...... for approximate Bayesian inference. We demonstrate our approach on regression with Gaussian processes. A comparison with averages obtained by Monte-Carlo sampling shows that our method achieves good accuracy....

  10. Absolute quantification of calf muscle metabolites by proton 1H-MR spectroscopy

    International Nuclear Information System (INIS)

    Ma Ling; Pan Bitao; Meng Qunfei; Gao Zhenhua; Zhang Xiaoling

    2010-01-01

    Objective: To measure longitudinal (T 1 ) and transverse (T 2 ) relaxation time of metabolites in m. soleus (SOL) and m. tibialis anterior TA of healthy volunteers at 3.0 T through 1 H-MRS and optimize measurement protocols. Methods: Altogether 24 healthy volunteers were recruited in the study. All subjects signed a letter of informed consent. After divided into 2 groups randomly by the table of random number, 1 H-MRS measurements with stimulated echo acquisition mode (STEAM) sequence were undertaken in SOL and TA separately. Progressive saturation method was used for T 1 measurement. Spectra with 8 different TRs ( 770, 900, 1000, 1100, 1200, 1500, 2000 and 3000 ms) were acquired with TE=20 ms. T 2 time was measured by changing TE. Altogether 8 TEs (20, 30, 45, 60, 90, 135, 200 and 270 ms) were used with TR=3000 ms. Metabolites' concentration was calculated through T 1 and T 2 correction using water as internal reference. The t test was used for statistics. Results: Altogether 22 groups of data were gained (12 for SOL, 10 for TA). T 1 value of water, Creatine-CH 3 (Cr 3 ), Trimethyl ammonium (TMA), extramyocellular lipid (EMCL) and intramyocellular lipid (IMCL) in SOL were (1384.0±36.9), (1064.0±167.0), (964.2±144.0), (373.0±46.8), (374.7±20.6) ms respectively and T 2 value were (26.5±1.2), (100.2±19.3), (149.1±32.7), (81.4±5.2), (84.7±4.2) ms. In TA T 1 value of water, Cr 3 , TMA, EMCL, and IMCL were (1307.0±24.4), (945.7±132.0), (968.3±127.0), (372.7±39.2), (412.8±80.2) ms respectively and T 2 value were (27.1±0.9), (135.3±18.2), (62.1±6.0), (84.3±4.0), (90.7±3.2) ms. After corrected by the calculated relaxation times, the concentrations of Cr 3 in SOL and TA were (33.1±3.7) and (31.7±3.1) mmol/kg respectively, TMA (35.2±3.2) and (32.9±5.2) mmol/kg, EMCL (12.2±5.0) and (8.9±4.9) mmol/kg, IMCL (9.0±2.4) and (3.0±0.8) mmol/kg. IMCL in TA was much lower than SOL with statistical significant (t=8.044, P 0.05). Conclusions: Accurate

  11. Synthesis of 1-(2,3-dihydroxypropyl)-2-nitro-1H-imidazole-2-14C and N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-YL-2-14C)acetamide

    International Nuclear Information System (INIS)

    Fong, M.T.; Leaffer, M.A.

    1986-01-01

    We have prepared the 14 C-labeled analogs of NSC 261036, 1-(2,3-dihydroxypropyl)-2-nitro-1H-imidazole-2- 14 C, and NSC 301467, N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl-2- 14 C) acetamide, for pharmacological, drug distribution, and mechanisms of action studies. The latter is an analog designed for lower toxicity and improved properties. The former is a metabolite of, and appears to be less toxic than, misonidazole. (author)

  12. Chemical exchange in novel spirobicyclic zwitterionic Janovsky complexes using dynamic 1H NMR spectroscopy.

    Science.gov (United States)

    Culf, A S; Cuperlović-Culf, M; Ouellette, R J

    2009-02-01

    Highly coloured Janovsky complexes have been known for over 120 years, being used in many colourimetric analytical procedures. In this present study, two novel and stable nitrocyclohexadienyl spirobicyclic, zwitterionic Janovsky anionic hydantoin sigma-complexes, rac-1,3-diisopropyl-6-nitro-2,4-dioxo-1,3-diazaspiro[4.5]deca-6,9-dien-8-ylideneazinate, ammonium internal salt (1) and 1,3-diisopropyl-2,4-dioxo-1,3-diazaspiro[4.5]deca-6,9-dien-8-ylideneazinate, ammonium internal salt (2) have been prepared and characterised by NMR, electrospray ionization mass spectrometry (ESI-MS) and UV/visible methods. For the p-mononitro-substituted complex (2), we discovered chemical exchange behaviour using 1D saturation transfer and 2D exchange spectroscopy (EXSY) (1)H NMR techniques. The coalescence temperature was determined to be 62 degrees C in d(3)-acetonitrile. Analysis of these data provided a Gibbs free energy of activation, DeltaG double dagger, of + 67 kJ mole(-1), a rate constant, k, coalescence of 220 Hz and an equilibrium constant, K(eqm), of 0.98 as estimates of the exchange process in this solvent. Of the two mechanisms proposed for this fluxional behaviour, ring opening to a substituted benzene or proton exchange, a further theoretical modelling study of 1D (1)H NMR spectra was able to confirm that simple proton exchange between the two nitrogen sites of the hydantoin ring provided an accurate simulation of the observed experimental evidence. Interestingly, the o,p-dinitro-substituted complex (1) did not show any chemical exchange behaviour up to 150 degrees C in d(3)-acetonitrile (to 75 degrees C) and d(6)-dimethyl sulfoxide (DMSO). Molecular modelling at the MM2 level suggests that steric collisions of an N-acyl isopropyl substituent of the hydantoin ring with the ortho-nitro group of the spirofused cyclohexadienyl ring prevents the proposed proton exchange mechanism occurring in this case. 2008 Crown in the right of Canada. Published by John Wiley & Sons, Ltd.

  13. Tissue metabolic profiling of human gastric cancer assessed by 1H NMR

    International Nuclear Information System (INIS)

    Wang, Huijuan; Zhang, Hailong; Deng, Pengchi; Liu, Chunqi; Li, Dandan; Jie, Hui; Zhang, Hu; Zhou, Zongguang; Zhao, Ying-Lan

    2016-01-01

    Gastric cancer is the fourth most common cancer and the second most deadly cancer worldwide. Study on molecular mechanisms of carcinogenesis will play a significant role in diagnosing and treating gastric cancer. Metabolic profiling may offer the opportunity to understand the molecular mechanism of carcinogenesis and help to identify the potential biomarkers for the early diagnosis of gastric cancer. In this study, we reported the metabolic profiling of tissue samples on a large cohort of human gastric cancer subjects (n = 125) and normal controls (n = 54) based on 1 H nuclear magnetic resonance ( 1 H NMR) together with multivariate statistical analyses (PCA, PLS-DA, OPLS-DA and ROC curve). The OPLS-DA model showed adequate discrimination between cancer tissues and normal controls, and meanwhile, the model excellently discriminated the stage-related of tissue samples (stage I, 30; stage II, 46; stage III, 37; stage IV, 12) and normal controls. A total of 48 endogenous distinguishing metabolites (VIP > 1 and p < 0.05) were identified, 13 of which were changed with the progression of gastric cancer. These modified metabolites revealed disturbance of glycolysis, glutaminolysis, TCA, amino acids and choline metabolism, which were correlated with the occurrence and development of human gastric cancer. The receiver operating characteristic diagnostic AUC of OPLS-DA model between cancer tissues and normal controls was 0.945. And the ROC curves among different stages cancer subjects and normal controls were gradually improved, the corresponding AUC values were 0.952, 0.994, 0.998 and 0.999, demonstrating the robust diagnostic power of this metabolic profiling approach. As far as we know, the present study firstly identified the differential metabolites in various stages of gastric cancer tissues. And the AUC values were relatively high. So these results suggest that the metabolic profiling of gastric cancer tissues has great potential in detecting this disease and helping

  14. The evolving role of alemtuzumab (Campath-1H in renal transplantation

    Directory of Open Access Journals (Sweden)

    Phuong-Thu T Pham

    2008-12-01

    Full Text Available Phuong-Thu T Pham1, Gerald S Lipshutz2, Phuong-Truc T Pham3, Joseph Kawahji1, Jennifer S Singer4, Phuong-Chi T Pham51Division of Nephrology, Department of Medicine, Kidney and Pancreas Transplant Program, University of California at Los Angeles, David Geffen School of Medicine, Los Angeles, California; 2Kidney and Pancreas Transplant Program, Department of Surgery and Urology, University of California at Los Angeles, David Geffen School of Medicine, Los Angeles, California; 3Department of Science, Penn State University, Worthington-Scranton, Dunmore, Pennsylvania; 4Renal Transplantation and Pediatric Urology, Department of Urology, University of California at Los Angeles, David Geffen School of Medicine, Los Angeles, California; 5Division of Nephrology, Department of Medicine, University of California at Los Angeles, David Geffen School of Medicine, Los Angeles, and Olive-View-UCLA Medical Center, Sylmar, California, USAAbstract: The introduction of new immunosuppressive agents into clinical transplantation in the 1990s has resulted in excellent short-term graft survival. Nonetheless, extended long-term graft outcomes have not been achieved due in part to the nephrotoxic effects of calcineurin inhibitors (CNIs and the adverse effects of steroid on cardiovascular disease risk factors. Induction therapy with lymphocyte depleting antibodies has originally been introduced into renal transplantation to provide intense immunosuppression in the early post-transplant period to prevent allograft rejection. Over the past half decade, induction therapy with both non-lymphocyte depleting (basiliximab and daclizumab and lymphocyte-depleting antibodies (antithymocyte antibodies, OKT3, alemtuzumab has increasingly been utilized in steroid or CNI sparing protocols in the early postoperative period. Alemtuzumab is a humanized monoclonal antibody targeted against CD52 on the surface of circulatory mononuclear cells. The ability of alemtuzumab (Campath-1H to

  15. Primary somatosensory cortex in chronic low back pain – a 1H-MRS study

    Directory of Open Access Journals (Sweden)

    Sharma KN

    2011-05-01

    Full Text Available Neena K Sharma1, Kenneth McCarson2, Linda Van Dillen5, Angela Lentz1, Talal Khan3, Carmen M Cirstea1,41Department of Physical Therapy and Rehabilitation Science, 2Department of Pharmacology, Toxicology and Therapeutics, 3Department of Anesthesiology, 4Hoglund Brain Imaging Center, University of Kansas Medical Center, Kansas City, KS, USA; 5Program in Physical Therapy and Department of Orthopedic Surgery, Washington University School of Medicine, St Louis, MO, USAAbstract: The goal of this study was to investigate whether certain metabolites, specific to neurons, glial cells, and the neuronal-glial neurotransmission system, in the primary somatosensory cortex (SSC, are altered and correlated with clinical characteristics of pain in patients with chronic low back pain (LBP. Eleven LBP patients and eleven age-matched healthy controls were included. N-acetylaspartate (NAA, choline (Cho, myo-inositol (mI, and glutamine/glutamate (Glx were measured with proton magnetic resonance spectroscopy (1H-MRS in left and right SSC. Differences in metabolite concentrations relative to those of controls were evaluated as well as analyses of metabolite correlations within and between SSCs. Relationships between metabolite concentrations and pain characteristics were also evaluated. We found decreased NAA in the left SSC (P = 0.001 and decreased Cho (P = 0.04 along with lower correlations between all metabolites in right SSC (P = 0.007 in LBP compared to controls. In addition, we found higher and significant correlations between left and right mI (P < 0.001 in LBP vs P = 0.1 in controls and between left mI and right Cho (P = 0.048 vs P = 0.6. Left and right NAA levels were negatively correlated with pain duration (P = 0.04 and P = 0.02 respectively while right Glx was positively correlated with pain severity (P = 0.04. Our preliminary results demonstrated significant altered neuronal-glial interactions in SSC, with left neural alterations related to pain duration

  16. Sorption-Desorption Behavior of Newly synthesized N-(1H-Benzimidazole -2 ylmethyl) Acetamide (ABNZ) on Selected Soils and its Antifungal activity

    International Nuclear Information System (INIS)

    Ahmad, K. S.; Rashid, N.

    2015-01-01

    A batch equilibrium method has been utilized to investigate the adsorption-desorption behavior of a versatile commercially available fungicide N-(1H-benzimidazole-2ylmethyl) acetamide (ABNZ) on four Pakistani soils geographically distant, from hilly to desert areas. Both qualitative and quantitative analysis has been done for sorption-desorption behavior of ABNZ. These analyses are done in the different concentration of fungicide (0-0.25, 0.25-0.5, 0.5-0.75). Based on statistical analysis ABNZ execute the Freundlich adsorption isotherm in all four tested soils having values of slope n<1 resembling the L-type curve. The distribution co-efficient K/sub d(ads)/ ranges from (2.66 to 12.42 ml/meu g/sup -1/) indicating low adsorption of ABNZ overall. Sorption increases with soil organic carbon content, exhibited greater degree of adsorption for hilly soil and least adsorption on sandy soil of Multan, Punjab. Desorption studies reveal that the adsorbed fungicide is firmly retained by soil particles and present a certain degree of irreversibility. The results indicate that the soil organic matters followed by clay content are the most important soil properties governing the fungicide sorption capacity. Compound N-(1H- benzimidazole -2-ylmethyl) acetamide (ABNZ) showed maximum antifungal activity compared to rest of the tested compound. This anti-fungal activity is substantial in comparison to other pesticides. It causes 40% inhibition of Microsporum canis and Fusarium solani. (author)

  17. SYNTHESIS AND STUDY OF ANTIOXIDANT ACTIVITY OF [(1-ARYL-5-FORMYL-1H-IMIDAZOLE-4-ILTHIO]PROPIONIC ACIDS

    Directory of Open Access Journals (Sweden)

    A. O. Palamar

    2014-12-01

    -yellow color, well soluble in solutions of alkali and in organic solvents. Their composition and structure has been reliably confirmed by elemental analysis and by results of IR-, 1H, 13C NMR and chromatography mass-spectra measurements. The results of in vitro antioxidant activity screening of synthesized compounds show pronounced antioxidant effect of all of the studied compounds. It has been determined that the thiopropionic acid’s derivatives show much higher in vitro activity than the derivatives of the thioacetic acid. The maximum inhibition level of Fe2+-ascorbate initiated FROL in the rats’ liver in vitro under the action of these compounds varies in the range between 67-72% in comparison with the control samples. The produced results indicate that with the growth of the carbon chain length of the thioalkanecarboxylic acids’ fragment the antioxidant activity of the studied compounds grows. Conclusions. 1. By interaction of 4-chloro-5-formylimidazoles with thiopropionic acid in the presence of potassium hydroxide the new [(1-aryl-4-chloro-1H-imidazole-5-ilmethyl]thiopropionic acids have been synthesized with high yields. 2. All studied derivatives of imidazole in the range of concentrations of 10-3-10-1М show high antioxidant activity in the in vitro system. 3. The comparison of antioxidant activity of [(1-aryl-5-formylimidazole-4-ilthio]acetic and propionic acids has shown that the increasing of methylene groups’ quantity in the carboxyalkylthiol fragment leads to increasing of the antioxidant effect of the synthesized compounds.

  18. Improved averaging for non-null interferometry

    Science.gov (United States)

    Fleig, Jon F.; Murphy, Paul E.

    2013-09-01

    Arithmetic averaging of interferometric phase measurements is a well-established method for reducing the effects of time varying disturbances, such as air turbulence and vibration. Calculating a map of the standard deviation for each pixel in the average map can provide a useful estimate of its variability. However, phase maps of complex and/or high density fringe fields frequently contain defects that severely impair the effectiveness of simple phase averaging and bias the variability estimate. These defects include large or small-area phase unwrapping artifacts, large alignment components, and voids that change in number, location, or size. Inclusion of a single phase map with a large area defect into the average is usually sufficient to spoil the entire result. Small-area phase unwrapping and void defects may not render the average map metrologically useless, but they pessimistically bias the variance estimate for the overwhelming majority of the data. We present an algorithm that obtains phase average and variance estimates that are robust against both large and small-area phase defects. It identifies and rejects phase maps containing large area voids or unwrapping artifacts. It also identifies and prunes the unreliable areas of otherwise useful phase maps, and removes the effect of alignment drift from the variance estimate. The algorithm has several run-time adjustable parameters to adjust the rejection criteria for bad data. However, a single nominal setting has been effective over a wide range of conditions. This enhanced averaging algorithm can be efficiently integrated with the phase map acquisition process to minimize the number of phase samples required to approach the practical noise floor of the metrology environment.

  19. 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.

  20. Composition and Quantitation of Microalgal Lipids by ERETIC 1H NMR Method

    Directory of Open Access Journals (Sweden)

    Angelo Fontana

    2013-09-01

    Full Text Available Accurate characterization of biomass constituents is a crucial aspect of research in the biotechnological application of natural products. Here we report an efficient, fast and reproducible method for the identification and quantitation of fatty acids and complex lipids (triacylglycerols, glycolipids, phospholipids in microalgae under investigation for the development of functional health products (probiotics, food ingredients, drugs, etc. or third generation biofuels. The procedure consists of extraction of the biological matrix by modified Folch method and direct analysis of the resulting material by proton nuclear magnetic resonance (1H NMR. The protocol uses a reference electronic signal as external standard (ERETIC method and allows assessment of total lipid content, saturation degree and class distribution in both high throughput screening of algal collection and metabolic analysis during genetic or culturing studies. As proof of concept, the methodology was applied to the analysis of three microalgal species (Thalassiosira weissflogii, Cyclotella cryptica and Nannochloropsis salina which drastically differ for the qualitative and quantitative composition of their fatty acid-based lipids.

  1. Visual stimulation, {sup 1}H MR spectroscopy and fMRI of the human visual pathways

    Energy Technology Data Exchange (ETDEWEB)

    Boucard, Christine C.; Cornelissen, Frans W. [University of Groningen, Laboratory for Experimental Ophthalmology, Postbus 30001, Groningen (Netherlands); University of Groningen, BCN Neuro-imaging Center, Postbus 196, Groningen (Netherlands); Mostert, Jop P.; Keyser, Jacques De [University Hospital Groningen, Department of Neurology, Groningen (Netherlands); Oudkerk, Matthijs; Sijens, Paul E. [University Hospital Groningen, Department of Radiology, Groningen (Netherlands)

    2005-01-01

    The purpose was to assess changes in lactate content and other brain metabolites under visual stimulation in optical chiasm, optic radiations and occipital cortex using multiple voxel MR spectroscopy (MRS). {sup 1}H chemical shift imaging (CSI) examinations of transverse planes centered to include the above structures were performed in four subjects at an echo time of 135 ms. Functional MRI (fMRI) was used to confirm the presence of activity in the visual cortex during the visual stimulation. Spectral maps of optical chiasm were of poor quality due to field disturbances caused by nearby large blood vessels and/or eye movements. The optic radiations and the occipital lobe did not show any significant MR spectral change upon visual stimulation, i.e., the peak areas of inositol, choline, creatine, glutamate and N-acetylaspartate were not affected. Reproducible lactate signals were not observed. fMRI confirmed the presence of strong activations in stimulated visual cortex. Prolonged visual stimulation did not cause significant changes in MR spectra. Any signal observed near the 1.33 ppm resonance frequency of the lactate methyl-group was artifactual, originating from lipid signals from outside the volume of interest (VOI). Previous claims about changes in lactate levels in the visual cortex upon visual stimulation may have been based on such erroneous observations. (orig.)

  2. Resolution Improvements in in Vivo1H NMR Spectra with Increased Magnetic Field Strength

    Science.gov (United States)

    Gruetter, Rolf; Weisdorf, Sally A.; Rajanayagan, Vasantham; Terpstra, Melissa; Merkle, Hellmut; Truwit, Charles L.; Garwood, Michael; Nyberg, Scott L.; Ugurbil, Kâmil

    1998-11-01

    The measurement of cerebral metabolites using highly homologous localization techniques and similar shimming methods was performed in the human brain at 1.5 and 4 T as well as in the dog and rat brain at 9.4 T. In rat brain, improved resolution was achieved by shimming all first- and second-order shim coils using a fully adiabatic FASTMAP sequence. The spectra showed a clear improvement in spectral resolution for all metabolite resonances with increased field strength. Changes in cerebral glutamine content were clearly observed at 4 T compared to 1.5 T in patients with hepatic encephalopathy. At 9.4 T, glutamine H4 at 2.46 ppm was fully resolved from glutamate H4 at 2.37 ppm, as was the potential resonance from γ-amino-butyric acid at 2.30 ppm and N-acetyl-aspartyl-glutamate at 2.05 ppm. Singlet linewidths were found to be as low as 6 Hz (0.015 ppm) at 9.4 T, indicating a substantial decrease in ppm linewidth with field strength. Furthermore, the methylene peak of creatine was partially resolved from phosphocreatine, indicating a close to 1:1 relationship in gray matter. We conclude that increasing the magnetic field strength increases spectral resolution also for1H NMR, which can lead to more than linear sensitivity gains.

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

    Science.gov (United States)

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

    2015-03-15

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

  4. 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)

  5. Analysis of the hydrolysis of inulin using real time 1H NMR spectroscopy

    Science.gov (United States)

    Barclay, Thomas; Ginic-Markovic, Milena; Johnston, Martin R.; Cooper, Peter D.; Petrovsky, Nikolai

    2012-01-01

    The hydrolysis of various carbohydrates was investigated under acidic conditions in real time by 1H NMR spectroscopy, with a focus on the polysaccharide inulin. Sucrose was used as a model compound to illustrate the applicability of this technique. The hydrolysis of sucrose was shown to follow pseudo first order kinetics and have an activation energy of 107.0 kJ.mol−1 (s.d. 1.7 kJ.mol−1). Inulin, pullulan and glycogen also all followed pseudo first order kinetics, but had an initiation phase at least partially generated by the protonation of the glycosidic bonds. It was also demonstrated that polysaccharide chain length has an effect on the hydrolysis of inulin. For short chain inulin (DPn 18, s.d. 0.70) the activation energy calculated for the hydrolytic cleavage of glucose was similar to sucrose at 108.5 kJ.mol−1 (std. dev. 0.60). For long chain inulin (DPn 30, s.d. 1.3) the activation energy for the hydrolytic cleavage of glucose was reduced to 80.5 kJ.mol−1 (s.d. 2.3 kJ.mol−1). This anomaly has been attributed to varied conformations for the two different lengths of inulin chain in solution. PMID:22464225

  6. Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

    Science.gov (United States)

    Alver, Özgur; Kaya, Mehmet Fatih

    2014-11-01

    Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

  7. Determination of Kps and β1,H in a wide interval of initial concentrations of lutetium

    International Nuclear Information System (INIS)

    Lopez-G, H.; Jimenez R, M.; Solache R, M.; Rojas H, A.

    2006-01-01

    The solubility product constants and the first of lutetium hydrolysis in the interval of initial concentration of 3.72 X 10 -5 to 2.09 X 10 -3 M of lutetium, in a 2M of NaCIO 4 media, at 303 K and under conditions free of CO 2 its were considered. The solubility diagrams (pLu (ac) -pC H ) by means of a radiochemical method were obtained, and starting from its the pC H values that limit the saturation and no-saturation zones of the solutions were settled down. Those diagrams allowed, also, to calculate the solubility product constants of Lu(OH) 3 . The experimental data to the polynomial solubility equation were adjusted, what allowed to calculate those values of the solubility product constants of Lu(OH) 3 and to determine the first hydrolysis constant. The value of precipitation pC H diminishes when the initial concentration of the lutetium increases, while the values of K ps and β 1,H its remain constant. (Author)

  8. Targeting MLL1 H3K4 methyltransferase activity in mixed-lineage leukemia.

    Science.gov (United States)

    Cao, Fang; Townsend, Elizabeth C; Karatas, Hacer; Xu, Jing; Li, Li; Lee, Shirley; Liu, Liu; Chen, Yong; Ouillette, Peter; Zhu, Jidong; Hess, Jay L; Atadja, Peter; Lei, Ming; Qin, Zhaohui S; Malek, Sami; Wang, Shaomeng; Dou, Yali

    2014-01-23

    Here we report a comprehensive characterization of our recently developed inhibitor MM-401 that targets the MLL1 H3K4 methyltransferase activity. MM-401 is able to specifically inhibit MLL1 activity by blocking MLL1-WDR5 interaction and thus the complex assembly. This targeting strategy does not affect other mixed-lineage leukemia (MLL) family histone methyltransferases (HMTs), revealing a unique regulatory feature for the MLL1 complex. Using MM-401 and its enantiomer control MM-NC-401, we show that inhibiting MLL1 methyltransferase activity specifically blocks proliferation of MLL cells by inducing cell-cycle arrest, apoptosis, and myeloid differentiation without general toxicity to normal bone marrow cells or non-MLL cells. More importantly, transcriptome analyses show that MM-401 induces changes in gene expression similar to those of MLL1 deletion, supporting a predominant role of MLL1 activity in regulating MLL1-dependent leukemia transcription program. We envision broad applications for MM-401 in basic and translational research. Copyright © 2014 Elsevier Inc. All rights reserved.

  9. (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.

  10. Quasi-free scattering in the 2H(α,αn)1H reaction

    International Nuclear Information System (INIS)

    Kornilov, V.A.; Sokolov, M.V.; Terenetskij, K.O.

    1977-01-01

    The applicability of the Roggers-Sailor (RS) attenuation model to a description of a quasi-free αn scattering in the 2 H (α, αn) 1 H reaction is discussed. The two-dimensional α n coincidence energy spectra were measured in complanar geometry at incident alpha-particle energy of 27.2 MeV. Measured absolute cross sections of deuteron disitegration by alpha-particles in the kinematic region of quasi-free αn scattering are presented. The calculations according to the RS model and those according to the plane-wave momentum approximation (PWMA) are compared with the experimental results. The PWMA calculations are not consistent with the experiment. The RS model calculations are in a satisfactory agreement with the experimental data. It is concluded that the multiple scattering effects in the quasi-free scattering accompanying the deuteron disintegration by alpha particles at 27.2 MeV are important and can be qualitatively reproduced by the RS model. The disintegration of deuteron by a proton is better described by this model than disintegration by an alpha particle

  11. Application of Single Voxel 1H Magnetic Resonance Spectroscopy in Hepatic Benign and Malignant Lesions.

    Science.gov (United States)

    Yang, Zifeng; Sun, Shiqiang; Chen, Yuanli; Li, Rui

    2016-12-19

    BACKGROUND To quantify the metabolite changes in hepatic tumors by single-voxel 1H magnetic resonance spectroscopy (MRS) at 3.0 T and explore the application value of 1HMRS in the diagnosis of hepatic benign and malignant lesions. MATERIAL AND METHODS A total of 45 patients (55 lesions) diagnosed with hepatic lesions by ultrasound and/or computer topography (CT) from November 2006 to March 2007 were included in this study. All patients underwent 3D-dynamic enhanced scan with liver acquisition with acceleration volume acquisition (LAVA) sequence and single-voxel 1HMRS imaging with PRESS (point-resolved spectroscopy) sequence. The metabolite concentrations such as choline (Cho) and lipids (Lip) were measured. RESULTS There was significant difference regarding the occurrence rate of the obvious elevated Cho peaks between benign and malignant tumors (7/27 vs. 21/28, p=0.000). There was statistical significant differences regarding the Cho/Lip ratios in hepatic benign (0.0686±0.0283, 95% CI: 0.0134-0.1245) and malignant (0.1266 ±0.1124, 95% CI: 0.0937-0.2203) lesions (pbenign and malignant lesions. Combined use of 1HMRS and MRI can greatly improve the application value of MRI assessment in the diagnosis of hepatic benign and malignant lesions with a higher sensitivity, negative predictive value, and overall accuracy.

  12. Secondary structure determination of human. beta. -endorphin by /sup 1/H NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lichtarge, O.; Jardetzky, O.; Li, C.H.

    1987-09-08

    The /sup 1/H NMR spectra of human ..beta..-endorphin indicate that the peptide exists in random-coil form in aqueous solution but becomes helical in mixed solvent. Thermal denaturation NMR experiments show that in water there is no transition between 24 and 75/sup 0/C, while a slow noncooperative thermal unfolding is observed in a 60% methanol-40% water mixed solvent in the same temperature range. These findings are consistent with circular dichroism studies by other workers concluding that ..beta..-endorphin is a random coil in water but that it forms 50% ..cap alpha..-helix or more in mixed solvents. The peptide in the mixed water-methanol solvent was further studied by correlated spectroscopy (COSY) and nuclear Overhauser effect spectroscopy (NOESY) experiments. These allow a complete set of assignments to be made and establish two distinct stretches over which the solvent induces formation of ..cap alpha..-helices: the first occurs between Tyr-1 and Thr-12 and the second between Leu-14 and extending to Lys-28. There is evidence that the latter is capped by a turn occurring between Lys-28 and Glu-31. These helices form at the enkephalin receptor binding site, which is at the amino terminus, and at the morphine receptor binding site, located at the carboxyl terminus. The findings suggest that these two receptors may specifically recognize ..cap alpha..-helices.

  13. High-pressure low-field 1H NMR relaxometry in nanoporous materials.

    Science.gov (United States)

    Horch, Carsten; Schlayer, Stefan; Stallmach, Frank

    2014-03-01

    A low-field NMR sensor with NdFeB permanent magnets (B0=118 mT) and a pressure cell made of PEEK (4 cm outer diameter) were designed for (1)H relaxation time studies of adsorbed molecules at pressures of up to 300 bar. The system was used to investigate methane uptake of microporous metal-organic frameworks and nanoporous activated carbon. T2 relaxation time distribution of pure methane and of methane under co-adsorption of carbon dioxide show that the host-guest interaction lead to a relaxation time contrasts, which may be used to distinguish between the gas phase and the different adsorbed phases of methane. Adsorption isotherms, exchange of methane between adsorbent particles and the surrounding gas phase, successive displacement of methane from adsorption sites by co-adsorption of carbon dioxide and CO2/CH4 adsorption separation factors were determined from the observed NMR relaxation time distributions. Copyright © 2014 Elsevier Inc. All rights reserved.

  14. Quantification of in vivo 1H magnetic resonance spectroscopy signals with baseline and lineshape estimation

    International Nuclear Information System (INIS)

    Osorio-Garcia, M I; Sima, D M; Van Huffel, S; Nielsen, F U; Dresselaers, T; Himmelreich, U; Van Leuven, F

    2011-01-01

    The in vivo quantification of magnetic resonance spectroscopy (MRS) signals is a method to estimate metabolite concentrations of living tissue. Obtaining reliable concentrations is still a challenge due to the experimental conditions affecting spectral quality. Additionally, lipids and macromolecules overlap with the metabolites of interest, affecting their reliable estimation. In this study, we propose to combine the self-deconvolution lineshape estimation method, which accounts for spectral shape distortions, with two different approaches for taking into account the macromolecular baseline contribution: (a) based on macromolecules and lipids measured in vivo using an inversion recovery technique, and (b) based on the simulation of macromolecular resonances using prior knowledge from a database of inversion recovery signals. The ultimate goal is to measure macromolecular and lipid data only once as described in (a) to create macromolecular and lipid profiles. These profiles then can be used as described in (b) for data measured under the same conditions. The method is evaluated on in vivo 1 H MRS signals at 9.4 T from mouse hippocampus. Results show that better metabolite fits are obtained when lineshape and baseline estimations are simultaneously performed and that baseline estimation based on prior knowledge from macromolecular measured signals can be reliably used to replace time-consuming individual macromolecular and lipid acquisitions

  15. 1H NMR Spectroscopy and MVA Analysis of Diplodus sargus Eating the Exotic Pest Caulerpa cylindracea.

    Science.gov (United States)

    De Pascali, Sandra A; Del Coco, Laura; Felline, Serena; Mollo, Ernesto; Terlizzi, Antonio; Fanizzi, Francesco P

    2015-06-05

    The green alga Caulerpa cylindracea is a non-autochthonous and invasive species that is severely affecting the native communities in the Mediterranean Sea. Recent researches show that the native edible fish Diplodus sargus actively feeds on this alga and cellular and physiological alterations have been related to the novel alimentary habits. The complex effects of such a trophic exposure to the invasive pest are still poorly understood. Here we report on the metabolic profiles of plasma from D. sargus individuals exposed to C. cylindracea along the southern Italian coast, using 1H NMR spectroscopy and multivariate analysis (Principal Component Analysis, PCA, Orthogonal Partial Least Square, PLS, and Orthogonal Partial Least Square Discriminant Analysis, OPLS-DA). Fish were sampled in two seasonal periods from three different locations, each characterized by a different degree of algal abundance. The levels of the algal bisindole alkaloid caulerpin, which is accumulated in the fish tissues, was used as an indicator of the trophic exposure to the seaweed and related to the plasma metabolic profiles. The profiles appeared clearly influenced by the sampling period beside the content of caulerpin, while the analyses also supported a moderate alteration of lipid and choline metabolism related to the Caulerpa-based diet.

  16. 1H MR spectroscopy of inflammation, infection and ischemia of the brain

    International Nuclear Information System (INIS)

    Mader, Irina; Rauer, Sebastian; Gall, Peter; Klose, Uwe

    2008-01-01

    Different pathologic patterns in multiple sclerosis (MS) are reflected by alterations of metabolites in 1 H MR spectroscopy of the brain. Elevated choline (Cho), lactate (Lac), lipids and macromolecules are reliable markers for acute demyelination regardless of the clinical entity (also in acute disseminated encephalomyelitis). N-acetyl-aspartate (NAA) is a suitable marker for neuronal integrity. It is reduced in acute MS lesions and in normal appearing white matter, even distant to acute and chronic-lesions. Recovery from reduced NAA levels to subnormal values during remyelination, and varying time courses of NAA in normal appearing white matter during relapsing remitting disease indicate the value of this spectroscopic marker for monitoring activity and recovery. Inositol (Ins) is increased in chronic MS lesions being a marker for astrocytic gliosis. In viral disease, Cho and Ins are always increased, whereas a reduction of NAA mostly reflects an advanced or a detoriated clinical state. In bacterial brain abscesses, numerous amino acids, lipids and Lac can be elevated. In ischemia, especially the Lac/NAA in comparison with perfusion and diffusion weighted imaging seems to be a new measure for areas of metabolic need, and may help to better characterise the penumbra of the stroke and the final infarct size

  17. 1H NMR-based metabolic profiling for evaluating poppy seed rancidity and brewing.

    Science.gov (United States)

    Jawień, Ewa; Ząbek, Adam; Deja, Stanisław; Łukaszewicz, Marcin; Młynarz, Piotr

    2015-12-01

    Poppy seeds are widely used in household and commercial confectionery. The aim of this study was to demonstrate the application of metabolic profiling for industrial monitoring of the molecular changes which occur during minced poppy seed rancidity and brewing processes performed on raw seeds. Both forms of poppy seeds were obtained from a confectionery company. Proton nuclear magnetic resonance (1H NMR) was applied as the analytical method of choice together with multivariate statistical data analysis. Metabolic fingerprinting was applied as a bioprocess control tool to monitor rancidity with the trajectory of change and brewing progressions. Low molecular weight compounds were found to be statistically significant biomarkers of these bioprocesses. Changes in concentrations of chemical compounds were explained relative to the biochemical processes and external conditions. The obtained results provide valuable and comprehensive information to gain a better understanding of the biology of rancidity and brewing processes, while demonstrating the potential for applying NMR spectroscopy combined with multivariate data analysis tools for quality control in food industries involved in the processing of oilseeds. This precious and versatile information gives a better understanding of the biology of these processes.

  18. Automatic 1H-NMR Screening of Fatty Acid Composition in Edible Oils

    Directory of Open Access Journals (Sweden)

    David Castejón

    2016-02-01

    Full Text Available In this work, we introduce an NMR-based screening method for the fatty acid composition analysis of edible oils. We describe the evaluation and optimization needed for the automated analysis of vegetable oils by low-field NMR to obtain the fatty acid composition (FAC. To achieve this, two scripts, which automatically analyze and interpret the spectral data, were developed. The objective of this work was to drive forward the automated analysis of the FAC by NMR. Due to the fact that this protocol can be carried out at low field and that the complete process from sample preparation to printing the report only takes about 3 min, this approach is promising to become a fundamental technique for high-throughput screening. To demonstrate the applicability of this method, the fatty acid composition of extra virgin olive oils from various Spanish olive varieties (arbequina, cornicabra, hojiblanca, manzanilla, and picual was determined by 1H-NMR spectroscopy according to this protocol.

  19. 1H-Magnetic resonance spectroscopy in Mb. Alzheimer's and MCI patients

    International Nuclear Information System (INIS)

    Fankhauser, M.

    2009-01-01

    In this study a proton magnetic spectroscopy was conducted on 38 patients suffering from Alzheimer, 10 patients with MCI (mild cognitive impairment) and 21 elderly controls. The analyzed metabolites were N-acetyl-aspartate (NAA), creatine (Cr), choline (Cho) and myo-Inositol (Ins). 1 H-MRS was conducted in the cingulated gyri and the centrum semiovale of 38 patients with AD, 10 patients with MCI and 21 elderly controls. A STEAM sequence was used at 1,5 Tesla. The values of NAA, Cho, Cr and Ins were measured and the ratios of NAA/Cr, NAA/Cho, Cho/Cr and Ins/Cr were statistically evaluated. The Ins/Cr Ratio in the posterior cingulated gyrus was significantly lower in the MCI group than in the DAT group (p=0,007), while the decrease of the Ins/Cr Ratio in the compared controls was not significant. The NAA/Cr ratio was not significantly different whether in patients with AD, MCI nor in the examined controls. NAA/Cho and Cho/Cr ratios were likewise not significantly different in the three groups. Our findings of an increased Ins/Cr Ratio in the AD group might indicate the beginning of glial activation in the posterior cingulated gyri. As the other examined ratios were not significantly different among the three groups, our patients may not have suffered significant neuronal loss yet. (author) [de

  20. Interplay of Nitrogen-Atom Inversion and Conformational Inversion in Enantiomerization of 1H-1-Benzazepines.

    Science.gov (United States)

    Ramig, Keith; Subramaniam, Gopal; Karimi, Sasan; Szalda, David J; Ko, Allen; Lam, Aaron; Li, Jeffrey; Coaderaj, Ani; Cavdar, Leyla; Bogdan, Lukasz; Kwon, Kitae; Greer, Edyta M

    2016-04-15

    A series of 2,4-disubstituted 1H-1-benzazepines, 2a-d, 4, and 6, were studied, varying both the substituents at C2 and C4 and at the nitrogen atom. The conformational inversion (ring-flip) and nitrogen-atom inversion (N-inversion) energetics were studied by variable-temperature NMR spectroscopy and computations. The steric bulk of the nitrogen-atom substituent was found to affect both the conformation of the azepine ring and the geometry around the nitrogen atom. Also affected were the Gibbs free energy barriers for the ring-flip and the N-inversion. When the nitrogen-atom substituent was alkyl, as in 2a-c, the geometry of the nitrogen atom was nearly planar and the azepine ring was highly puckered; the result was a relatively high-energy barrier to ring-flip and a low barrier to N-inversion. Conversely, when the nitrogen-atom substituent was a hydrogen atom, as in 2d, 4, and 6, the nitrogen atom was significantly pyramidalized and the azepine ring was less puckered; the result here was a relatively high energy barrier to N-inversion and a low barrier to ring-flip. In these N-unsubstituted compounds, it was found computationally that the lowest-energy stereodynamic process was ring-flip coupled with N-inversion, as N-inversion alone had a much higher energy barrier.

  1. 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.

  2. Localised in vivo 1H spectroscopy of human bone and soft tissue tumours

    International Nuclear Information System (INIS)

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

    1992-01-01

    Localised 1 H in vivo magnetic resonance spectroscopy was applied to fibrous and bone tumours before and during cytostatic treatment and radiotherapy. The results of 24 studies in 18 patients with malignant tumours of the leg or pelvis are presented including cases of sarcoma, malignant fibrous histiocytoma, multiple myeloma, malignant lymphoma and metastasis. A double spin echo localisation method with water suppression was implemented on a 1.5 Tesla whole body unit. Voxel size was (13 mm) 3 or (20 mm) 3 . The most common resonances besides lipids (16/18) were those of choline (10/18) and creatine (5/18). Creatine was always decreased in comparison to choline and often absent from tumour spectra. Additional resonances with phase distorsions from J-coupling (chemical shift region 1.8-2.5 and 2.2-4.0 ppm) were recorded. In the presence of lipids, lactate remained undetectable because special editing techniques were not available. Significant spectral differences between different tumour types were not evident. In about 30% of the investigations the spectra contained only water and lipid signals. Follow-up studies in three patients during radio- and chemotherapy showed a decrease in metabolites (choline, creatine, unassigned signals between 1.0 and 2.5 ppm) after weeks and months. The decrease in choline was most pronounced paralleled by an increase in lipid/choline ratios. (orig.)

  3. Determination expediency of the omega-3 unsaturated acids in fatty oils by NMR 1"H spectroscopy

    International Nuclear Information System (INIS)

    Ananikyan, H.S.

    2016-01-01

    1"H NMR spectra of fatty oils obtained from seeds of 55 plants were investigated 8 groups of signals were identified in all NMR spectra. Omega-3 fatty acids CH_3 groups signals were noticed in some of the spectra as a triplet in the area of 0.85-1.05 p.p.m. (oil CH_3 groups signals area). Integral intensities of omega-3 fatty acids CH_3 groups signals were calculated by using integral intensities of oils all CH_3 groups signals. Percents of omega-3 unsaturated fatty acids in each of the investigated oils were then calculated. Theoretical percents of omega-3 fatty acids in oils were calculated. For that it was assumed that the signals of 2 CH_2 groups corresponds to 4"H signal and the signals of 3CH_3 group corresponds to 9"H signal. The experimental and theoretical percents of omega-3 fatty acids calculations were compared, and the accuracy of omega-3 fatty acids percent in oil was determined

  4. 1H-MR-spectroscopic imaging in patients with Alzheimer's disease

    International Nuclear Information System (INIS)

    Block, W.; Traeber, F.; Kuhl, C.K.; Fric, M.; Keller, E.; Lamerichs, R.; Rink, H.; Moeller, H.J.; Schild, H.H.

    1995-01-01

    To detect regional differences in accompanying metabolic changes, 1 H-Magnetic Resonance Spectroscopic Imaging was performed in 16 patients with Alzheimer's disease (AD); the clinical diagnosis was based upon DSM-III-R and NINCDS-ADRDA guidelines. In the hippocampal region metabolic maps of the local distribution of N-acetylaspartate (NAA), choline (Cho), creatine compounds (P(Cr)) and lactate were determined. Ratios of Cho/NAA, (P)Cr/NAA and Cho/(P)Cr calculated from selected hippocampal spectra were compared to those from healthy volunteers (n=17). AD patients demonstrated an increase of Cho/NAA and (P)Cr/NAA ratios caused by increased choline compounds and decreased NAA. These alterations were observed in 11/12 cases in the hippocampal and in 7/12 in the temporo-occipital region. Hippocampal Cho/NAA ratios (0.56±0.19) were significantly elevated compared with controls. The observed elevation of choline compounds in the hippocampus supports the hypothesis that alterations in the cholinergic system play an important role in Alzheimer's disease. The observed reduction of NAA is due to neuronal degeneration. (orig./MG) [de

  5. Novel 1H NMR approach to quantitative tissue oximetry using hexamethyldisiloxane.

    Science.gov (United States)

    Kodibagkar, Vikram D; Cui, Weina; Merritt, Matthew E; Mason, Ralph P

    2006-04-01

    19F NMR spin-lattice relaxometry of hexafluorobenzene (HFB) has been shown to be a highly sensitive indicator of tumor oxygenation. In this study hexamethyldisiloxane (HMDSO) was identified as a proton NMR analog, and its potential as a probe for investigating dynamic changes in tissue oxygen tension (pO2) was evaluated. HMDSO has a single proton resonance (delta= -0.3 ppm) and the spin-lattice relaxation rate, Rl (= 1/T1) exhibits a linear dependence on pO2: R1 (s(-1)) = 0.1126 + 0.0013* pO2 (torr) at 37 degrees C. To demonstrate application in vivo, HMDSO was administered into healthy rat thigh muscle (100 microl) and tumors (50 microl). Local pO2 was determined by using pulse-burst saturation recovery (PBSR) 1H NMR spectroscopy to assess R1. Water and fat signals were effectively suppressed by frequency-selective excitation of the HMDSO resonance. Rat thigh muscle had a mean baseline pO2 of 35 +/- 11 torr, with a typical stability of +/-3 torr over 20 min, when the rats breathed air. Altering the inhaled gas to oxygen produced a significant increase in pO2 to 100-200 torr. In tumors, altering the inspired gas also produced significant (albeit generally smaller) changes. This new pO2 reporter molecule offers a potentially valuable new tool for investigating pO2 in vivo. (c) 2006 Wiley-Liss, Inc.

  6. Neuroimaging in autism spectrum disorders: 1H-MRS and NIRS study.

    Science.gov (United States)

    Mori, Kenji; Toda, Yoshihiro; Ito, Hiromichi; Mori, Tatsuo; Mori, Keiko; Goji, Aya; Hashimoto, Hiroko; Tani, Hiroe; Miyazaki, Masahito; Harada, Masafumi; Kagami, Shoji

    2015-01-01

    Using proton magnetic resonance spectroscopy ((1)H-MRS), we measured chemical metabolites in the left amygdala and the bilateral orbito-frontal cortex (OFC) in children with autism spectrum disorders (ASD). The concentrations of N-acetylaspartate (NAA) in these regions of ASD were significantly decreased compared to those in the control group. In the autistic patients, the NAA concentrations in these regions correlated with their social quotient. These findings suggest the presence of neuronal dysfunction in the amygdala and OFC in ASD. Dysfunction in the amygdala and OFC may contribute to the pathogenesis of ASD. We performed a near-infrared spectroscopy (NIRS) study to evaluate the mirror neuron system in children with ASD. The concentrations of oxygenated hemoglobin (oxy-Hb) were measured with frontal probes using a 34-channel NIRS machine while the subjects imitated emotional facial expressions. The increments in the concentration of oxy-Hb in the pars opercularis of the inferior frontal gyrus in autistic subjects were significantly lower than those in the controls. However, the concentrations of oxy-Hb in this area were significantly elevated in autistic subjects after they were trained to imitate emotional facial expressions. The results suggest that mirror neurons could be activated by repeated imitation in children with ASD.

  7. Plaster mortars with polymer fibers and additives investigated by 1H NMR relaxometry

    Science.gov (United States)

    Mustea, Andrei; Manea, Daniela L.; Jumate, Elena; Orbán, Yvette A.; Fechete, Radu

    2017-12-01

    Plaster mortars with polypropylene (pp) fibers and/or additives were investigated by 1H NMR relaxometry. Two recipes are proposed and are based on a commercially available mortar or are self-prepared and have different content of polypropylene fibers, which play the role of reinforcement agent, and/or Sika additive which is a waterproofing agent. The distributions of transverse relaxation times, T2 were obtained at 1, 3, 7 and 28 days after preparation. For the majority of T2-distributions four peaks are observed and, are associated with the hydration water (to the mineralogical components) and water in small, medium and large pores. The evolution in time, from 1 to 28 days, of the T2-distributions indicates the effects of pp fibers and Sika additive in the formation of pore microstructure. The degree of homogeneity of prepared receipts was evaluated from the relative peak-width and compared with mechanical measurements. Finally, we shown that the inverse of the transverse relaxation time values, T2-1, characteristic to the hydration water depends linearly on the resistance at compression measured for the 1÷28 days period, proving the important role of hydrations to the mechanical properties of the final product.

  8. 1H NMR Metabolic Profiling of Biofluids from Rats with Gastric Mucosal Lesion and Electroacupuncture Treatment

    Directory of Open Access Journals (Sweden)

    Jingjing Xu

    2015-01-01

    Full Text Available Gastric mucosal lesion (GML is a common gastrointestinal disorder with multiple pathogenic mechanisms in clinical practice. In traditional Chinese medicine (TCM, electroacupuncture (EA treatment has been proven as an effective therapy for GML, although the underlying healing mechanism is not yet clear. Here, we used proton nuclear magnetic resonance- (1H NMR- based metabolomic method to investigate the metabolic perturbation induced by GML and the therapeutic effect of EA treatment on stomach meridian (SM acupoints. Clear metabolic differences were observed between GML and control groups, and related metabolic pathways were discussed by means of online metabolic network analysis toolbox. By comparing the endogenous metabolites from GML and GML-SM groups, the disturbed pathways were partly recovered towards healthy state via EA treated on SM acupoints. Further comparison of the metabolic variations induced by EA stimulated on SM and the control gallbladder meridian (GM acupoints showed a quite similar metabolite composition except for increased phenylacetylglycine, 3,4-dihydroxymandelate, and meta-hydroxyphenylacetate and decreased N-methylnicotinamide in urine from rats with EA treated on SM acupoints. The current study showed the potential application of metabolomics in providing further insight into the molecular mechanism of acupuncture.

  9. Understanding the microstructure of coal during carbonization using rheometry and {sup 1}H NMR

    Energy Technology Data Exchange (ETDEWEB)

    Karen M. Steel; Miguel C. Diaz; John W. Patrick; Colin E. Snape [University of Nottingham, Nottingham (United Kingdom). Nottingham Fuel and Energy Centre, School of Chemical, Environmental and Mining Engineering

    2005-07-01

    High-temperature rheometry and {sup 1}H NMR have been combined to assess the microstructural changes taking place during carbonization of four coals with varying volatile matter contents. A linear relationship exists between the logarithm of the material's complex viscosity and the fraction of hydrogen present in rigid structures for the resolidification region in which the material is liquid-like with small amounts of dispersed solid. The Krieger-Dougherty suspension equation fits the data, however, the fit parameters are not realistic. This is thought to be due to the fact that the solid which forms does not entirely behave like a suspension, as the solid regions join together rather than pack together. The relationship is best characterized by the Arrhenius viscosity equation and bears similarity with thermosetting polymer networks. Results suggest that resolidification occurs through progressive crosslinking and cyclization reactions within the liquid medium, giving rise to a network structure leading to a gel point. Horizontal positioning of the curves depends on the relative proportions of solid material arising from unsoftened coal and from resolidified structures. Correcting the curves to neglect the contribution from unsoftened coal indicates that while the unsoftened material has a fairly equant shape, the resolidified material has a much higher hydrodynamic volume. The gel point occurs when the ratio of hydrogen present in resolidified structures to that still present in liquid form is 2:3. 27 refs., 8 figs., 4 tabs.

  10. Determination of the diagnostic x-ray tube practical peak voltage (PPV) from average or average peak voltage measurements

    Energy Technology Data Exchange (ETDEWEB)

    Hourdakis, C J, E-mail: khour@gaec.gr [Ionizing Radiation Calibration Laboratory-Greek Atomic Energy Commission, PO Box 60092, 15310 Agia Paraskevi, Athens, Attiki (Greece)

    2011-04-07

    The practical peak voltage (PPV) has been adopted as the reference measuring quantity for the x-ray tube voltage. However, the majority of commercial kV-meter models measure the average peak, U-bar{sub P}, the average, U-bar, the effective, U{sub eff} or the maximum peak, U{sub P} tube voltage. This work proposed a method for determination of the PPV from measurements with a kV-meter that measures the average U-bar or the average peak, U-bar{sub p} voltage. The kV-meter reading can be converted to the PPV by applying appropriate calibration coefficients and conversion factors. The average peak k{sub PPV,kVp} and the average k{sub PPV,Uav} conversion factors were calculated from virtual voltage waveforms for conventional diagnostic radiology (50-150 kV) and mammography (22-35 kV) tube voltages and for voltage ripples from 0% to 100%. Regression equation and coefficients provide the appropriate conversion factors at any given tube voltage and ripple. The influence of voltage waveform irregularities, like 'spikes' and pulse amplitude variations, on the conversion factors was investigated and discussed. The proposed method and the conversion factors were tested using six commercial kV-meters at several x-ray units. The deviations between the reference and the calculated - according to the proposed method - PPV values were less than 2%. Practical aspects on the voltage ripple measurement were addressed and discussed. The proposed method provides a rigorous base to determine the PPV with kV-meters from U-bar{sub p} and U-bar measurement. Users can benefit, since all kV-meters, irrespective of their measuring quantity, can be used to determine the PPV, complying with the IEC standard requirements.

  11. Magnetic field dependent 13C and 1H CIDNP from biradicals. The role of the hyperfine coupling constant

    International Nuclear Information System (INIS)

    Kanter, F.J.J. de; Sagdeev, R.Z.

    1978-01-01

    Magnetic field dependent biradical CIDNP has been observed in the natural abundance 13 C and 1 H NMR spectra taken immediately after irradiation of cyclic ketones in an auxillary magnet. The 13 C field dependence curves differ from the corresponding 1 H curves: The maxima of the curves for the C 11 and C 12 biradicals appear at a higher magnetic field strength, and the 13 C curves are broader than the 1 H curves. These differences are due to the different magnitudes of the hyperfine coupling constants for 13 C and 1 H and can be accounted for by a model based on a stochastic Liouville method which incorporates the dynamics of the biradicals. (Auth.)

  12. Non-invasive assessment of hepatic fat accumulation in chronic hepatitis C by 1H magnetic resonance spectroscopy

    International Nuclear Information System (INIS)

    Krssak, Martin; Hofer, Harald; Wrba, Fritz; Meyerspeer, Martin; Brehm, Attila; Lohninger, Alfred; Steindl-Munda, Petra; Moser, Ewald; Ferenci, Peter; Roden, Michael

    2010-01-01

    Background: Liver biopsy is the standard method for diagnosis of hepatic steatosis, but is invasive and carries some risk of morbidity. Aims and methods: Quantification of hepatocellular lipid content (HCL) with non-invasive single voxel 1 H magnetic resonance spectroscopy (MRS) at 3 T was compared with histological grading and biochemical analysis of liver biopsies in 29 patients with chronic hepatitis C. Body mass index, indices of insulin resistance (homeostasis model assessment index, HOMA-IR), serum lipids and serum liver transaminases were also quantified. Results: HCL as assessed by 1 H MRS linearly correlated (r = 0.70, p 1 H MRS (r = 0.63, p 1 H MRS is a valid and useful method for quantification of HCL content in patients with chronic hepatitis C and can be easily applied to non-invasively monitoring of steatosis during repeated follow-up measurements in a clinical setting.

  13. Selective removal of U(VI) from low concentration wastewater by functionalized HKUST-1@H3PW12O40

    International Nuclear Information System (INIS)

    Hui Zhang; Jinhua Xue; Nan Hu; Jing Sun; Dexin Ding; Yongdong Wang; Le Li

    2016-01-01

    The adsorption of U(VI) from low concentration solution by HKUST-1@H 3 PW 12 O 40 was studied as a function of various experimental parameters including pH, interfering ions, contact time, initial uranium concentration and temperature by batch experiments. Equilibrium data were found to fit with Langmuir isotherm model better than Freundlich isotherm model. The kinetic adsorption was fitted by the pseudo-second-order model well. Thermodynamic data from the adsorption experiments indicate that adsorption process is spontaneous and endothermic. HKUST-1@H 3 PW 12 O 40 can selectively adsorb U(VI) from multi-metal ion solutions and the adsorption capacity of HKUST-1@H 3 PW 12 O 40 don't decrease significantly after three cycles of desorption-reuse. The results show that HKUST-1@H 3 PW 12 O 40 is suitable for removal of U(VI) from low concentration solutions. (author)

  14. 26 CFR 1.1(h)-1 - Capital gains look-through rule for sales or exchanges of interests in a partnership, S...

    Science.gov (United States)

    2010-04-01

    ... exchanges of interests in a partnership, S corporation, or trust. 1.1(h)-1 Section 1.1(h)-1 Internal Revenue....1(h)-1 Capital gains look-through rule for sales or exchanges of interests in a partnership, S... transaction in which all realized gain is recognized, there shall be taken into account under section 1(h)(7...

  15. Maximum permissible voltage of YBCO coated conductors

    Energy Technology Data Exchange (ETDEWEB)

    Wen, J.; Lin, B.; Sheng, J.; Xu, J.; Jin, Z. [Department of Electrical Engineering, Shanghai Jiao Tong University, Shanghai (China); Hong, Z., E-mail: zhiyong.hong@sjtu.edu.cn [Department of Electrical Engineering, Shanghai Jiao Tong University, Shanghai (China); Wang, D.; Zhou, H.; Shen, X.; Shen, C. [Qingpu Power Supply Company, State Grid Shanghai Municipal Electric Power Company, Shanghai (China)

    2014-06-15

    Highlights: • We examine three kinds of tapes’ maximum permissible voltage. • We examine the relationship between quenching duration and maximum permissible voltage. • Continuous I{sub c} degradations under repetitive quenching where tapes reaching maximum permissible voltage. • The relationship between maximum permissible voltage and resistance, temperature. - Abstract: Superconducting fault current limiter (SFCL) could reduce short circuit currents in electrical power system. One of the most important thing in developing SFCL is to find out the maximum permissible voltage of each limiting element. The maximum permissible voltage is defined as the maximum voltage per unit length at which the YBCO coated conductors (CC) do not suffer from critical current (I{sub c}) degradation or burnout. In this research, the time of quenching process is changed and voltage is raised until the I{sub c} degradation or burnout happens. YBCO coated conductors test in the experiment are from American superconductor (AMSC) and Shanghai Jiao Tong University (SJTU). Along with the quenching duration increasing, the maximum permissible voltage of CC decreases. When quenching duration is 100 ms, the maximum permissible of SJTU CC, 12 mm AMSC CC and 4 mm AMSC CC are 0.72 V/cm, 0.52 V/cm and 1.2 V/cm respectively. Based on the results of samples, the whole length of CCs used in the design of a SFCL can be determined.

  16. Complete {sup 1}H and {sup 13}C NMR structural assignments for a group of four goyazensolide-type furanoheliangolides

    Energy Technology Data Exchange (ETDEWEB)

    Soares, Ana Carolina Ferreira; Silva, Aline Nazare; Matos, Priscilla Mendonca; Silva, Eder Henrique da; Heleno, Vladimir Constantino Gomes [Universidade de Franca, Franca, SP (Brazil). Nucleo de Pesquisas em Ciencias Exatas e Tecnologicas; Lopes, Norberto Peporine; Lopes, Joao Luis Callegari [Universidade de Sao Paulo (FCFRP/USP), Ribeirao Preto, SP (Brazil). Fac. de Ciencias Farmaceuticas de Ribeirao Preto. Dept. de Quimica e Fisica; Sass, Daiane Cristina, E-mail: vheleno_05@yahoo.com.br [Universidade de Sao Paulo (FFCLRP/USP), Ribeirao Preto, SP (Brazil). Fac. de Filosofia, Ciencias e Letras de Ribeirao Preto. Dept. de Quimica

    2012-07-01

    Four goyazensolide-type sesquiterpene lactones - lychnofolide, centratherin, goyazensolide and goyazensolide acetate - were thoroughly studied by NMR experimental techniques. {sup 1}H NMR, {sup 13}C NMR {l_brace}{sup 1}H{r_brace}, COSY, HMQC, HMBC, J-res. and NOE experiments were performed to provide the needed structural information. Complete and unequivocal assignment, including the determination of all multiplicities, was obtained for each structure and the data collections are presented in tables (author)

  17. Bioactive 2(1H-Pyrazinones and Diketopiperazine Alkaloids from a Tunicate-Derived Actinomycete Streptomyces sp.

    Directory of Open Access Journals (Sweden)

    Lamiaa A. Shaala

    2016-08-01

    Full Text Available As a part of our ongoing effort to allocate marine microbial bioactive leads, a tunicate-derived actinomycete, Streptomyces sp. Did-27, was investigated. Three new 2(1H-pyrazinones derivatives, (S-6-(sec-butyl-3-isopropylpyrazin-2(1H-one (1, (S-3-(sec-butyl-6-isopropylpyrazin-2(1H-one (2 and (S-6-(sec-butyl-3-isobutylpyrazin-2(1H-one (3, together with the known (1H-pyrazinones analogues deoxymutaaspergillic acid (4, 3,6-diisobutyl-2(1H-pyrazinone (5 and 3,6-di-sec-butyl-2(1H-pyrazinone (6, and the diketopiperazine alkaloids cyclo(6-OH-d-Pro-l-Phe (7, bacillusamide B (8, cyclo(l-Pro-l-Leu and cyclo(l-Pro-l-Ile (10 were isolated from this strain. The structures of the compounds were determined by study of their one- and two-dimensional NMR spectra as well as high-resolution mass spectral determinations. Compound 4 was reported previously as a synthetic product, while compound 6 was reported as 2-hydroxy-3,6-di-sec-butylpyrazine. Herein, we report the complete NMR data for compounds 4 and 6. The compounds were evaluated for their cytotoxic activities against three cell lines. Compound 5 showed potent and selective activity against HCT-116 cell line with IC50 of 1.5 μg/mL, while 1–10 showed variable cytotoxic activities against these cancer cell lines. These results provide further understanding about the chemistry and bioactivities of the alkylated 2(1H-pyrazinone derivatives.

  18. A chiral aluminum solvating agent (CASA) for 1H NMR chiral analysis of alcohols at low temperature.

    Science.gov (United States)

    Seo, Min-Seob; Jang, Sumin; Kim, Hyunwoo

    2018-03-16

    A chiral aluminum solvating agent (CASA) was demonstrated to be a general and efficient reagent for 1H NMR chiral analysis of alcohols. The sodium salt of the CASA (CASA-Na) showed a complete baseline peak separation of the hydroxyl group for various chiral alcohols including primary, secondary, and tertiary alcohols with alkyl and aryl substituents in CD3CN. Due to the weak intermolecular interaction, 1H NMR measurement at low temperature (-40 to 10 °C) was required.

  19. 2-[(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene]indane-1,3-dione

    Directory of Open Access Journals (Sweden)

    Abdullah M. Asiri

    2011-02-01

    Full Text Available The title compound 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-ylmethylene]-indane-1,3-dione (3 was synthesized in high yield by reaction of 3,5-dimethyl-1-phenyl-pyrazole-4-carbaldehyde and indane-1,3-dione in ethanol in the presence of pyridine. The structure of this new compound was confirmed by elemental analysis, IR, 1H NMR, 13C NMR and GC-MS spectral analysis.

  20. 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...

  1. Single Transition-to-single Transition Polarization Transfer (ST2-PT) in [15N,1H]-TROSY

    International Nuclear Information System (INIS)

    Pervushin, Konstantin V.; Wider, Gerhard; Wuethrich, Kurt

    1998-01-01

    This paper describes the use of single transition-to-single transition polarization transfer (ST2-PT) in transverse relaxation-optimized spectroscopy (TROSY), where it affords a √2 sensitivity enhancement for kinetically stable amide 15N-1H groups in proteins. Additional, conventional improvements of [15N,1H]-TROSY include that signal loss for kinetically labile 15N-1H groups due to saturation transfer from the solvent water is suppressed with the 'water flip back' technique and that the number of phase steps is reduced to two, which is attractive for the use of [15N,1H]-TROSY as an element in more complex NMR schemes. Finally, we show that the impact of the inclusion of the 15N steady-state magnetization (Pervushin et al., 1998) on the signal-to-noise ratio achieved with [15N,1H]-TROSY exceeds by up to two-fold the gain expected from the gyromagnetic ratios of 1H and 15N

  2. Observation by flow 1H NMR and dimerization kinetics and products of reactive ortho-quinodimethanes and benzocyclobutadiene

    International Nuclear Information System (INIS)

    Fischer, D.

    1990-01-01

    The reactive o-quinodimethanes, 1,2-dimethylene-1,2-dihydronaphthalene (9) and o-xylylene (1) were observed by flow 1 H NMR spectroscopy at room temperature. The 1 H NMR spectrum of 9 was obtained in the absence of precursor and dimers. However, the 1 H NMR spectrum of the more reactive 1, generated in a similar manner from [o-((trimethylsilyl)methyl)benzyl]trimethylammonium iodide (5.) could be obtained only in the presence of its stable [4 + 2] and [4 + 4] dimers. The dimerization kinetics of 3-methyl- (5'), 3,6-dimethyl- (11), 3-isopropyl- (12), and 3,6-diisoproply-1,2-xylylene (13) in acetonitrile (CH 3 CN) were studied by stopped-flow UV-visible spectroscopy. Fluoride ion induced 1,2-elimination from 2-elimination from 2-trimethylsilylbenzocyclobutenyl-1 mesylate (26) was used to generate the reactive molecule benzocyclobutadiene (1') in CD 3 CN, which was observed by flow 1 H NMR spectroscopy at room temperature. The 1 H NMR spectrum (in CD 3 CN) of 1,2-dimethylene-1,2-dihydrothiophene (1 double-prime), obtained by fluoride ion induced 1,4-elimination from 3-(trimethylammoniummethyl)-2-(trimethylsilylmethyl)thiophene iodine was observed by flow 1 H NMR spectroscopy at room temperature. The dimerization rate of 1 double-prime in CH 3 CN, generated in the same manner, was measured by UV-visible spectroscopy. 166 refs., 7 figs., 7 tabs

  3. Fingerprinting analysis of Saposhnikovia divaricata using 1H nuclear magnetic resonance spectroscopy and high performance liquid chromatography.

    Science.gov (United States)

    Xin, Yue-Yang; Deng, An-Jun; Du, Guan-Hua; Zhang, Jin-Lan; Qin, Hai-Lin

    2010-09-01

    The (1)H nuclear magnetic resonance ((1)H NMR) fingerprints of fractionated non-polar and polar extracts (control substance for plant drug [CSPD] A and B) from the roots of 12 specimens of Saposhnikovia divaricata (Turcz.) Schischk were achieved with Fourier Transform (FT)-NMR spectrometer and assigned by comparison to each other and to the (1)H NMR spectra of the isolated individual compounds. These fingerprints were found to be uniform in terms of the specificity for the implication of all 12 specimens being systematically of the same origin. The uniformity was further affirmed by high performance liquid chromatography (HPLC), which also revealed exactly identical specificity for the identified S. divaricata species with the (1)H NMR appearances of corresponding CSPD on the part of the composition of characteristic constituents when comparing to corresponding individual compounds. This investigation unambiguously shows that the specific signals from the chemotaxonomically significant compounds of chromones and coumarins in S. divaricata are exhibited distinctively in the composite features of both (1)H NMR fingerprints and HPLC profiles. The (1)H NMR and HPLC profiles established can successfully be used as reference for the authentication of the origin of S. divaricata species as well as for chemotaxonomic studies.

  4. Asynchronous Gossip for Averaging and Spectral Ranking

    Science.gov (United States)

    Borkar, Vivek S.; Makhijani, Rahul; Sundaresan, Rajesh

    2014-08-01

    We consider two variants of the classical gossip algorithm. The first variant is a version of asynchronous stochastic approximation. We highlight a fundamental difficulty associated with the classical asynchronous gossip scheme, viz., that it may not converge to a desired average, and suggest an alternative scheme based on reinforcement learning that has guaranteed convergence to the desired average. We then discuss a potential application to a wireless network setting with simultaneous link activation constraints. The second variant is a gossip algorithm for distributed computation of the Perron-Frobenius eigenvector of a nonnegative matrix. While the first variant draws upon a reinforcement learning algorithm for an average cost controlled Markov decision problem, the second variant draws upon a reinforcement learning algorithm for risk-sensitive control. We then discuss potential applications of the second variant to ranking schemes, reputation networks, and principal component analysis.

  5. Benchmarking statistical averaging of spectra with HULLAC

    Science.gov (United States)

    Klapisch, Marcel; Busquet, Michel

    2008-11-01

    Knowledge of radiative properties of hot plasmas is important for ICF, astrophysics, etc When mid-Z or high-Z elements are present, the spectra are so complex that one commonly uses statistically averaged description of atomic systems [1]. In a recent experiment on Fe[2], performed under controlled conditions, high resolution transmission spectra were obtained. The new version of HULLAC [3] allows the use of the same model with different levels of details/averaging. We will take advantage of this feature to check the effect of averaging with comparison with experiment. [1] A Bar-Shalom, J Oreg, and M Klapisch, J. Quant. Spectros. Rad. Transf. 65, 43 (2000). [2] J. E. Bailey, G. A. Rochau, C. A. Iglesias et al., Phys. Rev. Lett. 99, 265002-4 (2007). [3]. M. Klapisch, M. Busquet, and A. Bar-Shalom, AIP Conference Proceedings 926, 206-15 (2007).

  6. An approach to averaging digitized plantagram curves.

    Science.gov (United States)

    Hawes, M R; Heinemeyer, R; Sovak, D; Tory, B

    1994-07-01

    The averaging of outline shapes of the human foot for the purposes of determining information concerning foot shape and dimension within the context of comfort of fit of sport shoes is approached as a mathematical problem. An outline of the human footprint is obtained by standard procedures and the curvature is traced with a Hewlett Packard Digitizer. The paper describes the determination of an alignment axis, the identification of two ray centres and the division of the total curve into two overlapping arcs. Each arc is divided by equiangular rays which intersect chords between digitized points describing the arc. The radial distance of each ray is averaged within groups of foot lengths which vary by +/- 2.25 mm (approximately equal to 1/2 shoe size). The method has been used to determine average plantar curves in a study of 1197 North American males (Hawes and Sovak 1993).

  7. Books average previous decade of economic misery.

    Science.gov (United States)

    Bentley, R Alexander; Acerbi, Alberto; Ormerod, Paul; Lampos, Vasileios

    2014-01-01

    For the 20(th) century since the Depression, we find a strong correlation between a 'literary misery index' derived from English language books and a moving average of the previous decade of the annual U.S. economic misery index, which is the sum of inflation and unemployment rates. We find a peak in the goodness of fit at 11 years for the moving average. The fit between the two misery indices holds when using different techniques to measure the literary misery index, and this fit is significantly better than other possible correlations with different emotion indices. To check the robustness of the results, we also analysed books written in German language and obtained very similar correlations with the German economic misery index. The results suggest that millions of books published every year average the authors' shared economic experiences over the past decade.

  8. Books Average Previous Decade of Economic Misery

    Science.gov (United States)

    Bentley, R. Alexander; Acerbi, Alberto; Ormerod, Paul; Lampos, Vasileios

    2014-01-01

    For the 20th century since the Depression, we find a strong correlation between a ‘literary misery index’ derived from English language books and a moving average of the previous decade of the annual U.S. economic misery index, which is the sum of inflation and unemployment rates. We find a peak in the goodness of fit at 11 years for the moving average. The fit between the two misery indices holds when using different techniques to measure the literary misery index, and this fit is significantly better than other possible correlations with different emotion indices. To check the robustness of the results, we also analysed books written in German language and obtained very similar correlations with the German economic misery index. The results suggest that millions of books published every year average the authors' shared economic experiences over the past decade. PMID:24416159

  9. Exploiting scale dependence in cosmological averaging

    International Nuclear Information System (INIS)

    Mattsson, Teppo; Ronkainen, Maria

    2008-01-01

    We study the role of scale dependence in the Buchert averaging method, using the flat Lemaitre–Tolman–Bondi model as a testing ground. Within this model, a single averaging scale gives predictions that are too coarse, but by replacing it with the distance of the objects R(z) for each redshift z, we find an O(1%) precision at z<2 in the averaged luminosity and angular diameter distances compared to their exact expressions. At low redshifts, we show the improvement for generic inhomogeneity profiles, and our numerical computations further verify it up to redshifts z∼2. At higher redshifts, the method breaks down due to its inability to capture the time evolution of the inhomogeneities. We also demonstrate that the running smoothing scale R(z) can mimic acceleration, suggesting that it could be at least as important as the backreaction in explaining dark energy as an inhomogeneity induced illusion

  10. Stochastic Averaging and Stochastic Extremum Seeking

    CERN Document Server

    Liu, Shu-Jun

    2012-01-01

    Stochastic Averaging and Stochastic Extremum Seeking develops methods of mathematical analysis inspired by the interest in reverse engineering  and analysis of bacterial  convergence by chemotaxis and to apply similar stochastic optimization techniques in other environments. The first half of the text presents significant advances in stochastic averaging theory, necessitated by the fact that existing theorems are restricted to systems with linear growth, globally exponentially stable average models, vanishing stochastic perturbations, and prevent analysis over infinite time horizon. The second half of the text introduces stochastic extremum seeking algorithms for model-free optimization of systems in real time using stochastic perturbations for estimation of their gradients. Both gradient- and Newton-based algorithms are presented, offering the user the choice between the simplicity of implementation (gradient) and the ability to achieve a known, arbitrary convergence rate (Newton). The design of algorithms...

  11. Aperture averaging in strong oceanic turbulence

    Science.gov (United States)

    Gökçe, Muhsin Caner; Baykal, Yahya

    2018-04-01

    Receiver aperture averaging technique is employed in underwater wireless optical communication (UWOC) systems to mitigate the effects of oceanic turbulence, thus to improve the system performance. The irradiance flux variance is a measure of the intensity fluctuations on a lens of the receiver aperture. Using the modified Rytov theory which uses the small-scale and large-scale spatial filters, and our previously presented expression that shows the atmospheric structure constant in terms of oceanic turbulence parameters, we evaluate the irradiance flux variance and the aperture averaging factor of a spherical wave in strong oceanic turbulence. Irradiance flux variance variations are examined versus the oceanic turbulence parameters and the receiver aperture diameter are examined in strong oceanic turbulence. Also, the effect of the receiver aperture diameter on the aperture averaging factor is presented in strong oceanic turbulence.

  12. Crystal structure of 4-allylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

    Directory of Open Access Journals (Sweden)

    Mohammed El Fal

    2014-09-01

    Full Text Available In the title compound, C8H8N4S, the pyrazolo[3,4-d]pyrimidine ring system is essentially planar, with a maximum deviation from the mean plane of 0.025 (3 Å. The allyl group is disordered over two sites in a 0.512 (6:0.488 (6 ratio. In the crystal, molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(8 graph-set motif.

  13. 3D 14N/1H Double Quantum/1H Single Quantum Correlation Solid-State NMR for Probing Parallel and Anti-Parallel Beta-Sheet Arrangement of Oligo-Peptides at Natural Abundance.

    Science.gov (United States)

    Hong, You-Lee; Asakura, Tetsuo; Nishiyama, Yusuke

    2018-05-08

    β-sheet structure of oligo- and poly-peptides can be formed in anti-parallel (AP)- and parallel (P)-structure, which is the important feature to understand the structures. In principle, P- and AP-β-sheet structures can be identified by the presence (AP) and absence (P) of the interstrand 1HNH/1HNH correlations on a diagonal in 2D 1H double quantum (DQ)/1H single quantum (SQ) spectrum due to the different interstrand 1HNH/1HNH distances between these two arrangements. However, the 1HNH/1HNH peaks overlap to the 1HNH3+/1HNH3+ peaks, which always give cross peaks regardless of the β-sheet arrangement. The 1HNH3+/1HNH3+ peaks disturb the observation of the presence/absence of 1HNH/1HNH correlations and the assignment of 1HNH and 1HNH3+ is not always available. Here, 3D 14N/1H DQ/1H SQ correlation solid-state NMR experiments at fast magic angle spinning (70 kHz) are introduced to distinguish AP and P β-sheet structure. The 14N dimension allows the separate observation of 1HNH/1HNH peaks from 1HNH3+/1HNH3+ peaks with clear assignment of 1HNH and 1HNH3+. In addition, the high natural abundance of 1H and 14N enables 3D 14N/1H DQ/1H SQ experiments of oligo-alanines (Ala3-6) in four hours without any isotope labelling. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Decay of the isoscalar 1(h/2π)ω giant E3 resonance in 92Mo

    International Nuclear Information System (INIS)

    Klein, R.A.

    1984-01-01

    By means of the Heidelberg tandem-post accelerator combination the decay of the isoscalar 1 (h/2π)ω giant E3 resonance (LEOR) in 92 Mo was studied by (α, α', γ) coincidence measurements. At an incident energy of 50.4 MeV of the α particles the scattered helium nuclei were spectroscoped by eight semiconductor detectors in a maximum of the L=3 angular distribution. The γ quanta emitted coincidently by the excited target nuclei were detected in three high-resolution Ge diodes. Because of the good resolution both in the alpha and in the gamma branch for about 30 states in the excitation energy range of 1-7 MeV branching ratios for the gamma decay could be measured. For 16 of these levels lifetimes were determined by the Doppler-shift attenuation method. Starting from the determined branching ratios and typical lifetimes (40-90 fs) for 3 - states in the excitation-energy range of the LEOR (5-10 MeV) an earlier reported strong ground-state decay (8%) of the LEOR can be excluded. Rather the LEOR decays so as it is expected by the model of the statistical decay namely dominantly to low-lying 3 - , 4 - , and above all 5 - levels. A likewise reported strong E1-decay of the LEOR to the 2 + 1 state in 90 Zr which is implicated in the framework of a collective model in connection with the E3 ground-state transitions can in 92 Mo also not be confirmed. In spite of the strongly collective nature of the first 2 + state in 92 Mo an increased LEOR decay to this level was not observed. Against that in the LEOR region ground-state transitions of 1 - states with isoscalar nature were spectroscoped. The observation of these levels is also reproduced by performed RPA calculations. A parallel measurement on 90 Zr confirms the results of this thesis. (orig./HSI) [de

  15. Regional averaging and scaling in relativistic cosmology

    International Nuclear Information System (INIS)

    Buchert, Thomas; Carfora, Mauro

    2002-01-01

    Averaged inhomogeneous cosmologies lie at the forefront of interest, since cosmological parameters such as the rate of expansion or the mass density are to be considered as volume-averaged quantities and only these can be compared with observations. For this reason the relevant parameters are intrinsically scale-dependent and one wishes to control this dependence without restricting the cosmological model by unphysical assumptions. In the latter respect we contrast our way to approach the averaging problem in relativistic cosmology with shortcomings of averaged Newtonian models. Explicitly, we investigate the scale-dependence of Eulerian volume averages of scalar functions on Riemannian three-manifolds. We propose a complementary view of a Lagrangian smoothing of (tensorial) variables as opposed to their Eulerian averaging on spatial domains. This programme is realized with the help of a global Ricci deformation flow for the metric. We explain rigorously the origin of the Ricci flow which, on heuristic grounds, has already been suggested as a possible candidate for smoothing the initial dataset for cosmological spacetimes. The smoothing of geometry implies a renormalization of averaged spatial variables. We discuss the results in terms of effective cosmological parameters that would be assigned to the smoothed cosmological spacetime. In particular, we find that on the smoothed spatial domain B-bar evaluated cosmological parameters obey Ω-bar B-bar m + Ω-bar B-bar R + Ω-bar B-bar A + Ω-bar B-bar Q 1, where Ω-bar B-bar m , Ω-bar B-bar R and Ω-bar B-bar A correspond to the standard Friedmannian parameters, while Ω-bar B-bar Q is a remnant of cosmic variance of expansion and shear fluctuations on the averaging domain. All these parameters are 'dressed' after smoothing out the geometrical fluctuations, and we give the relations of the 'dressed' to the 'bare' parameters. While the former provide the framework of interpreting observations with a 'Friedmannian bias

  16. Average: the juxtaposition of procedure and context

    Science.gov (United States)

    Watson, Jane; Chick, Helen; Callingham, Rosemary

    2014-09-01

    This paper presents recent data on the performance of 247 middle school students on questions concerning average in three contexts. Analysis includes considering levels of understanding linking definition and context, performance across contexts, the relative difficulty of tasks, and difference in performance for male and female students. The outcomes lead to a discussion of the expectations of the curriculum and its implementation, as well as assessment, in relation to students' skills in carrying out procedures and their understanding about the meaning of average in context.

  17. Average-case analysis of numerical problems

    CERN Document Server

    2000-01-01

    The average-case analysis of numerical problems is the counterpart of the more traditional worst-case approach. The analysis of average error and cost leads to new insight on numerical problems as well as to new algorithms. The book provides a survey of results that were mainly obtained during the last 10 years and also contains new results. The problems under consideration include approximation/optimal recovery and numerical integration of univariate and multivariate functions as well as zero-finding and global optimization. Background material, e.g. on reproducing kernel Hilbert spaces and random fields, is provided.

  18. Grassmann Averages for Scalable Robust PCA

    DEFF Research Database (Denmark)

    Hauberg, Søren; Feragen, Aasa; Black, Michael J.

    2014-01-01

    As the collection of large datasets becomes increasingly automated, the occurrence of outliers will increase—“big data” implies “big outliers”. While principal component analysis (PCA) is often used to reduce the size of data, and scalable solutions exist, it is well-known that outliers can...... to vectors (subspaces) or elements of vectors; we focus on the latter and use a trimmed average. The resulting Trimmed Grassmann Average (TGA) is particularly appropriate for computer vision because it is robust to pixel outliers. The algorithm has low computational complexity and minimal memory requirements...

  19. Comparative effect of a 1 h session of electrical muscle stimulation and walking activity on energy expenditure and substrate oxidation in obese subjects.

    Science.gov (United States)

    Grosset, Jean-François; Crowe, Louis; De Vito, Giuseppe; O'Shea, Donal; Caulfield, Brian

    2013-01-01

    It has previously been shown that low-frequency neuromuscular electrical stimulation (NMES) techniques can induce increases in energy expenditure similar to those associated with exercise. This study investigated the metabolic and cardiovascular effects of a 1 h session of lower limb NMES and compared cardiovascular response with that observed during walking in nine obese subjects (three males) (age = 43.8 ± 3.0 years; body mass index (BMI) = 41.5 ± 1.8 kg/m(2)). The NMES protocol consisted of delivering a complex pulse pattern to the thigh muscles for 1 h. The walking test consisted of five 4-min bouts starting at 2 km/h with 1 km/h increments up to 6 km/h. In both tests, an open-circuit gas analyser was used to assess O(2) consumption ([Formula: see text]O(2)), CO(2) production ([Formula: see text]CO(2)), respiratory exchange ratio (RER), and heart rate (HR). Rates of fat oxidation (RFO) and carbohydrate oxidation (CHO) were estimated by indirect calorimetry. One hour of NMES significantly increased [Formula: see text]O(2), HR, RER, and mean energy expenditure compared with resting values, reaching 8.7 ± 1.3 mL·min(-2)·kg(-1) (47% of [Formula: see text]O(2peak)), 114.8 ± 7.5 bpm, 0.95, and 318.5 ± 64.3 kcal/h, respectively. CHO, but not RFO, increased during 1 h of NMES. With NMES, CHO was greater and RFO was less than at all walking speeds except 6 km/h. Lactate also increased more with NMES, to 3.5 ± 0.7 mmol versus a maximum of 1.5 ± 0.3 mmol with the walking protocol. These results suggest that NMES can be used in an obese population to induce an effective cardiovascular exercise response. In fact, the observed increase in energy expenditure induced by 1 h of NMES is clinically important and comparable with that recommended in weight management programs.

  20. Atomistic Frictional Properties of the C(1002x1-H Surface

    Directory of Open Access Journals (Sweden)

    Paul M. Jones

    2013-01-01

    Full Text Available Density functional theory- (DFT- based ab initio calculations were used to investigate the surface-to-surface interaction and frictional behavior of two hydrogenated C(100 dimer surfaces. A monolayer of hydrogen atoms was applied to the fully relaxed C(1002x1 surface having rows of C=C dimers with a bond length of 1.39 Å. The obtained C(1002x1-H surfaces (C–H bond length 1.15 Å were placed in a large vacuum space and translated toward each other. A cohesive state at a surface separation of 4.32 Å that is stabilized by approximately 0.42 eV was observed. An increase in the charge separation in the surface dimer was calculated at this separation having a 0.04 e transfer from the hydrogen atom to the carbon atom. The Mayer bond orders were calculated for the C–C and C–H bonds and were found to be 0.962 and 0.947, respectively. σ C–H bonds did not change substantially from the fully separated state. A significant decrease in the electron density difference between the hydrogen atoms on opposite surfaces was seen and assigned to the effects of Pauli repulsion. The surfaces were translated relative to each other in the (100 plane, and the friction force was obtained as a function of slab spacing, which yielded a 0.157 coefficient of friction.